diff --git a/MANIFEST.in b/MANIFEST.in
index e5279af..0c4b45a 100644
--- a/MANIFEST.in
+++ b/MANIFEST.in
@@ -1,4 +1,4 @@
include *.rst
-recursive-include src/alchemtest *.gz *.bz2 *.zip *.rst *.txt
+recursive-include src/alchemtest *.gz *.bz2 *.zip *.rst *.txt *.out
include README.rst
include LICENSE
diff --git a/docs/amber.rst b/docs/amber.rst
new file mode 100644
index 0000000..c7bbff9
--- /dev/null
+++ b/docs/amber.rst
@@ -0,0 +1,22 @@
+.. _amber:
+
+================
+Amber datasets
+================
+.. automodule:: alchemtest.amber
+
+The :mod:`alchemlyb.amber` module features datasets generated using the `Amber `_ molecular dynamics engine.
+They can be accessed using the following accessor functions:
+
+.. currentmodule:: alchemtest.amber
+
+.. autosummary::
+
+ load_simplesolvated
+
+
+.. _amber_simplesolvated:
+
+.. include:: ../src/alchemtest/amber/simplesolvated/descr.rst
+
+.. autofunction:: alchemtest.amber.load_simplesolvated
diff --git a/docs/index.rst b/docs/index.rst
index 61ad6cf..d5c9727 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -26,3 +26,4 @@ The package is standalone, however, and can be used for any purpose.
:caption: Datasets
gmx
+ amber
diff --git a/src/alchemtest/amber/__init__.py b/src/alchemtest/amber/__init__.py
new file mode 100644
index 0000000..ca3d03c
--- /dev/null
+++ b/src/alchemtest/amber/__init__.py
@@ -0,0 +1,5 @@
+"""Amber molecular dynamics simulation datasets.
+
+"""
+
+from .access import load_simplesolvated
diff --git a/src/alchemtest/amber/access.py b/src/alchemtest/amber/access.py
new file mode 100644
index 0000000..71e4992
--- /dev/null
+++ b/src/alchemtest/amber/access.py
@@ -0,0 +1,31 @@
+"""Accessors for Amber TI datasets.
+
+"""
+
+from os.path import dirname
+from os.path import join
+from glob import glob
+from sklearn.datasets.base import Bunch
+
+def load_simplesolvated():
+ """Load the Amber solvated dataset.
+
+
+ Returns
+ -------
+ data : Bunch
+ Dictionary-like object, the interesting attributes are:
+ - 'data' : the data files by alchemical leg
+ - 'DESCR': the full description of the dataset
+
+ """
+
+ module_path = dirname(__file__)
+ data = {'charge': glob(join(module_path, 'simplesolvated/charge/*/ti-*.out')),
+ 'vdw': glob(join(module_path, 'simplesolvated/vdw/*/ti-*.out'))}
+
+ with open(join(module_path, 'simplesolvated', 'descr.rst')) as rst_file:
+ fdescr = rst_file.read()
+
+ return Bunch(data=data,
+ DESCR=fdescr)
diff --git a/src/alchemtest/amber/simplesolvated/charge/0.00/ti-0.00.out b/src/alchemtest/amber/simplesolvated/charge/0.00/ti-0.00.out
new file mode 100644
index 0000000..14ec232
--- /dev/null
+++ b/src/alchemtest/amber/simplesolvated/charge/0.00/ti-0.00.out
@@ -0,0 +1,15272 @@
+
+ -------------------------------------------------------
+ Amber 16 PMEMD 2016
+ -------------------------------------------------------
+
+| PMEMD implementation of SANDER, Release 16
+
+| Run on 09/25/2017 at 15:27:20
+
+| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda
+| Working directory: /free_energy/17124-1~18637-1/solvated/charge/0.00
+| Hostname: stxcompute013
+
+ [-O]verwriting output
+
+File Assignments:
+| MDIN: ti.in
+| MDOUT: ti-0.00.out
+| INPCRD: heat-0.00.rst7
+| PARM: ti.parm7
+| RESTRT: ti-0.00.rst7
+| REFC: heat-0.00.rst7
+| MDVEL: mdvel
+| MDEN: ti-0.00.en
+| MDCRD: ti-0.00.nc
+| MDINFO: ti-0.00.info
+| MDFRC: mdfrc
+
+
+ Here is the input file:
+
+TI/FEP, NpT, charge transformation
+ &cntrl
+ ! please adjust namelist parameters to your needs!
+
+ ! parameters for general MD
+ imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002,
+ ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1,
+ ntb = 2,
+ ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0,
+ ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000,
+ ioutfm = 1, iwrap = 1, ntxo = 2,
+
+ ! parameters for alchemical free energy simulation
+ ntc = 2, ntf = 1,
+ noshakemask = ':1,2',
+
+ icfe = 1, ifsc = 0, clambda = 0.00, scalpha = 0.5, scbeta = 12.0,
+ ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0,
+ bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool
+
+ timask1=':1', timask2=':2',
+scmask1='',
+scmask2='',
+ crgmask = '',
+ /
+ &ewald
+ /
+
+
+Note: ig = -1. Setting random seed to 914176 based on wallclock time in
+ microseconds.
+| irandom = 1, using AMBER's internal random number generator (default).
+
+|--------------------- INFORMATION ----------------------
+| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
+| Version 16.0.0
+|
+| 02/25/2016
+|
+| Implementation by:
+| Ross C. Walker (SDSC)
+| Scott Le Grand (nVIDIA)
+|
+| Precision model in use:
+| [SPFP] - Single Precision Forces, 64-bit Fixed Point
+| Accumulation. (Default)
+|
+|--------------------------------------------------------
+
+|----------------- CITATION INFORMATION -----------------
+|
+| When publishing work that utilized the CUDA version
+| of AMBER, please cite the following in addition to
+| the regular AMBER citations:
+|
+| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan
+| Poole; Scott Le Grand; Ross C. Walker "Routine
+| microsecond molecular dynamics simulations with
+| AMBER - Part II: Particle Mesh Ewald", J. Chem.
+| Theory Comput., 2013, 9 (9), pp3878-3888,
+| DOI: 10.1021/ct400314y.
+|
+| - Andreas W. Goetz; Mark J. Williamson; Dong Xu;
+| Duncan Poole; Scott Le Grand; Ross C. Walker
+| "Routine microsecond molecular dynamics simulations
+| with AMBER - Part I: Generalized Born", J. Chem.
+| Theory Comput., 2012, 8 (5), pp1542-1555.
+|
+| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker
+| "SPFP: Speed without compromise - a mixed precision
+| model for GPU accelerated molecular dynamics
+| simulations.", Comp. Phys. Comm., 2013, 184
+| pp374-380, DOI: 10.1016/j.cpc.2012.09.022
+|
+|--------------------------------------------------------
+
+|------------------- GPU DEVICE INFO --------------------
+|
+| CUDA_VISIBLE_DEVICES: 2
+| CUDA Capable Devices Detected: 1
+| CUDA Device ID in use: 0
+| CUDA Device Name: GeForce GTX 1080 Ti
+| CUDA Device Global Mem Size: 11172 MB
+| CUDA Device Num Multiprocessors: 28
+| CUDA Device Core Freq: 1.58 GHz
+|
+|--------------------------------------------------------
+
+
+| Conditional Compilation Defines Used:
+| PUBFFT
+| BINTRAJ
+| CUDA
+| EMIL
+
+| Largest sphere to fit in unit cell has radius = 17.062
+
+| New format PARM file being parsed.
+| Version = 1.000 Date = 09/25/17 Time = 14:56:00
+
+| Note: 1-4 EEL scale factors are being read from the topology file.
+
+| Note: 1-4 VDW scale factors are being read from the topology file.
+| Duplicated 0 dihedrals
+
+| Duplicated 0 dihedrals
+
+--------------------------------------------------------------------------------
+ 1. RESOURCE USE:
+--------------------------------------------------------------------------------
+
+ getting box info from netcdf restart file
+ NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62
+ NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130
+ NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962
+ NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20
+ NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1
+ IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0
+ NCOPY = 0
+
+| Coordinate Index Table dimensions: 9 9 7
+| Direct force subcell size = 4.5418 4.7790 4.8749
+
+ BOX TYPE: RECTILINEAR
+
+--------------------------------------------------------------------------------
+ 2. CONTROL DATA FOR THE RUN
+--------------------------------------------------------------------------------
+
+INT
+
+General flags:
+ imin = 0, nmropt = 0
+
+Nature and format of input:
+ ntx = 5, irest = 1, ntrx = 1
+
+Nature and format of output:
+ ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000
+ iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000
+ ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
+
+Potential function:
+ ntf = 1, ntb = 2, igb = 0, nsnb = 25
+ ipol = 0, gbsa = 0, iesp = 0
+ dielc = 1.00000, cut = 8.00000, intdiel = 1.00000
+
+Frozen or restrained atoms:
+ ibelly = 0, ntr = 0
+
+Molecular dynamics:
+ nstlim = 500000, nscm = 1000, nrespa = 1
+ t = 0.00000, dt = 0.00200, vlimit = -1.00000
+
+Langevin dynamics temperature regulation:
+ ig = 914176
+ temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000
+
+Pressure regulation:
+ ntp = 1
+ pres0 = 1.01325, comp = 44.60000, taup = 2.00000
+ Monte-Carlo Barostat:
+ mcbarint = 100
+
+SHAKE:
+ ntc = 2, jfastw = 0
+ tol = 0.00001
+
+Free energy options:
+ icfe = 1, ifsc = 0, klambda = 1
+ clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000
+ sceeorder = 2
+ dynlmb = 0.0000 logdvdl = 0
+
+| Intermolecular bonds treatment:
+| no_intermolecular_bonds = 1
+
+| Energy averages sample interval:
+| ene_avg_sampling = 1
+
+Ewald parameters:
+ verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
+ vdwmeth = 1, eedmeth = 1, netfrc = 1
+ Box X = 40.877 Box Y = 43.011 Box Z = 34.124
+ Alpha = 90.000 Beta = 90.000 Gamma = 90.000
+ NFFT1 = 48 NFFT2 = 48 NFFT3 = 36
+ Cutoff= 8.000 Tol =0.100E-04
+ Ewald Coefficient = 0.34864
+ Interpolation order = 4
+ TI Mask 1 :1; matches 53 atoms
+ TI Mask 2 :2; matches 53 atoms
+ TI region 1: 5933 atoms
+ TI region 2: 5933 atoms
+ Checking for mismatched coordinates.
+ Noshake mask :1,2; matches 106 atoms.
+| MONTE CARLO BAROSTAT IMPORTANT NOTE:
+| The Monte-Carlo barostat does not require the virial to adjust the system volume.
+| Since it is an expensive calculation, it is skipped for efficiency. A side-effect
+| is that the reported pressure is always 0 because it is not calculated.
+
+--------------------------------------------------------------------------------
+ 3. ATOMIC COORDINATES AND VELOCITIES
+--------------------------------------------------------------------------------
+
+INT
+ begin time read from input coords = 20.000 ps
+
+
+ Number of triangulated 3-point waters found: 1960
+ Removing shake constraints from C30 INT 1 -- H52 INT 1
+ Removing shake constraints from C30 INT 1 -- H53 INT 1
+ Removing shake constraints from C30 INT 1 -- H51 INT 1
+ Removing shake constraints from C26 INT 1 -- H47 INT 1
+ Removing shake constraints from C26 INT 1 -- H48 INT 1
+ Removing shake constraints from C26 INT 1 -- H49 INT 1
+ Removing shake constraints from C24 INT 1 -- H46 INT 1
+ Removing shake constraints from N27 INT 1 -- H50 INT 1
+ Removing shake constraints from C21 INT 1 -- H45 INT 1
+ Removing shake constraints from C20 INT 1 -- H42 INT 1
+ Removing shake constraints from C20 INT 1 -- H43 INT 1
+ Removing shake constraints from C20 INT 1 -- H44 INT 1
+ Removing shake constraints from C16 INT 1 -- H40 INT 1
+ Removing shake constraints from C16 INT 1 -- H41 INT 1
+ Removing shake constraints from N13 INT 1 -- H39 INT 1
+ Removing shake constraints from N9 INT 1 -- H38 INT 1
+ Removing shake constraints from N9 INT 1 -- H37 INT 1
+ Removing shake constraints from C7 INT 1 -- H36 INT 1
+ Removing shake constraints from C2 INT 1 -- H34 INT 1
+ Removing shake constraints from C2 INT 1 -- H35 INT 1
+ Removing shake constraints from C1 INT 1 -- H31 INT 1
+ Removing shake constraints from C1 INT 1 -- H32 INT 1
+ Removing shake constraints from C1 INT 1 -- H33 INT 1
+ Removing shake constraints from C30 L1 2 -- H52 L1 2
+ Removing shake constraints from C30 L1 2 -- H53 L1 2
+ Removing shake constraints from C30 L1 2 -- H51 L1 2
+ Removing shake constraints from C26 L1 2 -- H47 L1 2
+ Removing shake constraints from C26 L1 2 -- H48 L1 2
+ Removing shake constraints from C26 L1 2 -- H49 L1 2
+ Removing shake constraints from C24 L1 2 -- H46 L1 2
+ Removing shake constraints from N27 L1 2 -- H50 L1 2
+ Removing shake constraints from C21 L1 2 -- H45 L1 2
+ Removing shake constraints from C20 L1 2 -- H42 L1 2
+ Removing shake constraints from C20 L1 2 -- H43 L1 2
+ Removing shake constraints from C20 L1 2 -- H44 L1 2
+ Removing shake constraints from C16 L1 2 -- H40 L1 2
+ Removing shake constraints from C16 L1 2 -- H41 L1 2
+ Removing shake constraints from N13 L1 2 -- H39 L1 2
+ Removing shake constraints from N9 L1 2 -- H38 L1 2
+ Removing shake constraints from N9 L1 2 -- H37 L1 2
+ Removing shake constraints from C7 L1 2 -- H36 L1 2
+ Removing shake constraints from C2 L1 2 -- H34 L1 2
+ Removing shake constraints from C2 L1 2 -- H35 L1 2
+ Removing shake constraints from C1 L1 2 -- H31 L1 2
+ Removing shake constraints from C1 L1 2 -- H32 L1 2
+ Removing shake constraints from C1 L1 2 -- H33 L1 2
+ Number of shake restraints removed: 46
+
+ Sum of charges for TI region 1 = 0.00001100
+ Forcing neutrality...
+
+
+ Sum of charges for TI region 2 = -0.00001000
+ Forcing neutrality...
+
+| Dynamic Memory, Types Used:
+| Reals 428736
+| Integers 234688
+
+| Nonbonded Pairs Initial Allocation: 999811
+
+| GPU memory information (estimate):
+| KB of GPU memory in use: 34113
+| KB of CPU memory in use: 8001
+
+--------------------------------------------------------------------------------
+ 4. RESULTS
+--------------------------------------------------------------------------------
+
+ ---------------------------------------------------
+ APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
+ using 5000.0 points per unit in tabled values
+ TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
+| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
+| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960
+ ---------------------------------------------------
+|---------------------------------------------------
+| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
+| with 50.0 points per unit in tabled values
+| Relative Error Limit not exceeded for r .gt. 2.47
+| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
+| with 50.0 points per unit in tabled values
+| Relative Error Limit not exceeded for r .gt. 2.89
+|---------------------------------------------------
+
+| TI region 1
+
+
+ NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.57 PRESS = 0.0
+ Etot = -16242.4953 EKtot = 3352.8884 EPtot = -19595.3837
+ BOND = 20.2632 ANGLE = 23.4064 DIHED = 22.6658
+ 1-4 NB = 13.3233 1-4 EEL = -636.1843 VDWAALS = 3034.6072
+ EELEC = -22073.4653 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.2943
+ Density = 0.9766
+ DV/DL = -46.0753
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.57 PRESS = 0.0
+ Etot = -16242.4951 EKtot = 3352.8887 EPtot = -19595.3837
+ BOND = 20.2632 ANGLE = 23.4064 DIHED = 22.6658
+ 1-4 NB = 13.3233 1-4 EEL = -636.1843 VDWAALS = 3034.6072
+ EELEC = -22073.4653 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.2943
+ Density = 0.9766
+ DV/DL = -46.0753
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 290.26 PRESS = 0.0
+ Etot = -15568.3835 EKtot = 3444.0774 EPtot = -19012.4609
+ BOND = 22.1903 ANGLE = 18.1007 DIHED = 21.6294
+ 1-4 NB = 16.7789 1-4 EEL = -640.8966 VDWAALS = 2766.1885
+ EELEC = -21216.4521 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.2367
+ Density = 0.9794
+ DV/DL = -47.1130
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 290.26 PRESS = 0.0
+ Etot = -15568.3835 EKtot = 3444.0774 EPtot = -19012.4609
+ BOND = 22.1903 ANGLE = 18.1007 DIHED = 21.6294
+ 1-4 NB = 16.7789 1-4 EEL = -640.8966 VDWAALS = 2766.1885
+ EELEC = -21216.4521 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.2367
+ Density = 0.9794
+ DV/DL = -47.1130
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 294.50 PRESS = 0.0
+ Etot = -15602.7752 EKtot = 3494.3574 EPtot = -19097.1326
+ BOND = 17.0927 ANGLE = 21.1730 DIHED = 26.1931
+ 1-4 NB = 18.0286 1-4 EEL = -642.2692 VDWAALS = 2813.5187
+ EELEC = -21350.8693 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60387.6269
+ Density = 0.9824
+ DV/DL = -50.7995
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 294.50 PRESS = 0.0
+ Etot = -15602.7752 EKtot = 3494.3574 EPtot = -19097.1326
+ BOND = 17.0927 ANGLE = 21.1730 DIHED = 26.1931
+ 1-4 NB = 18.0286 1-4 EEL = -642.2692 VDWAALS = 2813.5187
+ EELEC = -21350.8693 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60387.6269
+ Density = 0.9824
+ DV/DL = -50.7995
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 296.80 PRESS = 0.0
+ Etot = -15408.2711 EKtot = 3521.6682 EPtot = -18929.9394
+ BOND = 21.9795 ANGLE = 25.8492 DIHED = 18.2746
+ 1-4 NB = 17.9869 1-4 EEL = -643.4634 VDWAALS = 2645.9833
+ EELEC = -21016.5496 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.9658
+ Density = 0.9878
+ DV/DL = -49.4475
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 296.80 PRESS = 0.0
+ Etot = -15408.2711 EKtot = 3521.6682 EPtot = -18929.9394
+ BOND = 21.9795 ANGLE = 25.8492 DIHED = 18.2746
+ 1-4 NB = 17.9869 1-4 EEL = -643.4634 VDWAALS = 2645.9833
+ EELEC = -21016.5496 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.9658
+ Density = 0.9878
+ DV/DL = -49.4475
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 297.77 PRESS = 0.0
+ Etot = -15551.1377 EKtot = 3533.2378 EPtot = -19084.3755
+ BOND = 19.5198 ANGLE = 25.0029 DIHED = 25.8746
+ 1-4 NB = 14.9106 1-4 EEL = -637.4701 VDWAALS = 2821.7238
+ EELEC = -21353.9370 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59770.1441
+ Density = 0.9925
+ DV/DL = -51.6697
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 297.77 PRESS = 0.0
+ Etot = -15551.1377 EKtot = 3533.2378 EPtot = -19084.3755
+ BOND = 19.5198 ANGLE = 25.0029 DIHED = 25.8746
+ 1-4 NB = 14.9106 1-4 EEL = -637.4701 VDWAALS = 2821.7238
+ EELEC = -21353.9370 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59770.1441
+ Density = 0.9925
+ DV/DL = -51.6697
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 301.20 PRESS = 0.0
+ Etot = -15429.2417 EKtot = 3573.8535 EPtot = -19003.0952
+ BOND = 26.0799 ANGLE = 15.7030 DIHED = 29.1289
+ 1-4 NB = 17.8115 1-4 EEL = -642.4129 VDWAALS = 2857.2919
+ EELEC = -21306.6975 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.6637
+ Density = 0.9877
+ DV/DL = -49.0061
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 301.20 PRESS = 0.0
+ Etot = -15429.2417 EKtot = 3573.8535 EPtot = -19003.0952
+ BOND = 26.0799 ANGLE = 15.7030 DIHED = 29.1289
+ 1-4 NB = 17.8115 1-4 EEL = -642.4129 VDWAALS = 2857.2919
+ EELEC = -21306.6975 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.6637
+ Density = 0.9877
+ DV/DL = -49.0061
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 294.60 PRESS = 0.0
+ Etot = -15586.2684 EKtot = 3495.5625 EPtot = -19081.8309
+ BOND = 31.6784 ANGLE = 24.0728 DIHED = 26.8597
+ 1-4 NB = 14.7910 1-4 EEL = -635.7775 VDWAALS = 2657.4637
+ EELEC = -21200.9189 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.8461
+ Density = 0.9859
+ DV/DL = -43.5407
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 294.60 PRESS = 0.0
+ Etot = -15586.2684 EKtot = 3495.5625 EPtot = -19081.8309
+ BOND = 31.6784 ANGLE = 24.0728 DIHED = 26.8597
+ 1-4 NB = 14.7910 1-4 EEL = -635.7775 VDWAALS = 2657.4637
+ EELEC = -21200.9189 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.8461
+ Density = 0.9859
+ DV/DL = -43.5407
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 293.32 PRESS = 0.0
+ Etot = -15537.5496 EKtot = 3480.4536 EPtot = -19018.0032
+ BOND = 11.8451 ANGLE = 29.5822 DIHED = 21.1344
+ 1-4 NB = 16.6134 1-4 EEL = -637.8374 VDWAALS = 2763.3162
+ EELEC = -21222.6570 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59927.3131
+ Density = 0.9899
+ DV/DL = -41.9443
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 293.32 PRESS = 0.0
+ Etot = -15537.5496 EKtot = 3480.4536 EPtot = -19018.0032
+ BOND = 11.8451 ANGLE = 29.5822 DIHED = 21.1344
+ 1-4 NB = 16.6134 1-4 EEL = -637.8374 VDWAALS = 2763.3162
+ EELEC = -21222.6570 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59927.3131
+ Density = 0.9899
+ DV/DL = -41.9443
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 290.65 PRESS = 0.0
+ Etot = -15622.7425 EKtot = 3448.7034 EPtot = -19071.4459
+ BOND = 18.8079 ANGLE = 24.0093 DIHED = 28.1966
+ 1-4 NB = 13.7288 1-4 EEL = -634.2602 VDWAALS = 2761.3199
+ EELEC = -21283.2483 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.0121
+ Density = 0.9877
+ DV/DL = -48.7587
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 290.65 PRESS = 0.0
+ Etot = -15622.7425 EKtot = 3448.7034 EPtot = -19071.4459
+ BOND = 18.8079 ANGLE = 24.0093 DIHED = 28.1966
+ 1-4 NB = 13.7288 1-4 EEL = -634.2602 VDWAALS = 2761.3199
+ EELEC = -21283.2483 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.0121
+ Density = 0.9877
+ DV/DL = -48.7587
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 295.28 PRESS = 0.0
+ Etot = -15399.5031 EKtot = 3503.6738 EPtot = -18903.1769
+ BOND = 23.2200 ANGLE = 25.4310 DIHED = 22.0539
+ 1-4 NB = 14.7146 1-4 EEL = -639.9169 VDWAALS = 2850.9625
+ EELEC = -21199.6420 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60307.8755
+ Density = 0.9837
+ DV/DL = -45.1596
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 295.28 PRESS = 0.0
+ Etot = -15399.5026 EKtot = 3503.6743 EPtot = -18903.1769
+ BOND = 23.2200 ANGLE = 25.4310 DIHED = 22.0539
+ 1-4 NB = 14.7146 1-4 EEL = -639.9169 VDWAALS = 2850.9625
+ EELEC = -21199.6420 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60307.8755
+ Density = 0.9837
+ DV/DL = -45.1596
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 293.30 PRESS = 0.0
+ Etot = -15604.1763 EKtot = 3480.1123 EPtot = -19084.2886
+ BOND = 21.5106 ANGLE = 18.5731 DIHED = 23.3938
+ 1-4 NB = 14.5110 1-4 EEL = -629.3886 VDWAALS = 2885.9204
+ EELEC = -21418.8090 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.3734
+ Density = 0.9918
+ DV/DL = -46.9271
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 293.30 PRESS = 0.0
+ Etot = -15604.1763 EKtot = 3480.1123 EPtot = -19084.2886
+ BOND = 21.5106 ANGLE = 18.5731 DIHED = 23.3938
+ 1-4 NB = 14.5110 1-4 EEL = -629.3886 VDWAALS = 2885.9204
+ EELEC = -21418.8090 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.3734
+ Density = 0.9918
+ DV/DL = -46.9271
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 293.10 PRESS = 0.0
+ Etot = -15526.7050 EKtot = 3477.7305 EPtot = -19004.4355
+ BOND = 18.5418 ANGLE = 26.8011 DIHED = 26.3125
+ 1-4 NB = 16.4782 1-4 EEL = -634.2845 VDWAALS = 2782.6873
+ EELEC = -21240.9718 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60042.6560
+ Density = 0.9880
+ DV/DL = -48.1279
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 293.10 PRESS = 0.0
+ Etot = -15526.7050 EKtot = 3477.7305 EPtot = -19004.4355
+ BOND = 18.5418 ANGLE = 26.8011 DIHED = 26.3125
+ 1-4 NB = 16.4782 1-4 EEL = -634.2845 VDWAALS = 2782.6873
+ EELEC = -21240.9718 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60042.6560
+ Density = 0.9880
+ DV/DL = -48.1279
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 295.27 PRESS = 0.0
+ Etot = -15490.6095 EKtot = 3503.4746 EPtot = -18994.0841
+ BOND = 21.6525 ANGLE = 23.5929 DIHED = 24.4009
+ 1-4 NB = 18.3700 1-4 EEL = -639.1657 VDWAALS = 2782.8647
+ EELEC = -21225.7993 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.2049
+ Density = 0.9854
+ DV/DL = -43.3289
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 295.27 PRESS = 0.0
+ Etot = -15490.6095 EKtot = 3503.4746 EPtot = -18994.0841
+ BOND = 21.6525 ANGLE = 23.5929 DIHED = 24.4009
+ 1-4 NB = 18.3700 1-4 EEL = -639.1657 VDWAALS = 2782.8647
+ EELEC = -21225.7993 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.2049
+ Density = 0.9854
+ DV/DL = -43.3289
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 297.74 PRESS = 0.0
+ Etot = -15441.4841 EKtot = 3532.8533 EPtot = -18974.3374
+ BOND = 21.1541 ANGLE = 18.9466 DIHED = 21.8567
+ 1-4 NB = 17.2558 1-4 EEL = -645.2116 VDWAALS = 2797.1898
+ EELEC = -21205.5288 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60313.8452
+ Density = 0.9836
+ DV/DL = -49.2297
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 297.74 PRESS = 0.0
+ Etot = -15441.4841 EKtot = 3532.8533 EPtot = -18974.3374
+ BOND = 21.1541 ANGLE = 18.9466 DIHED = 21.8567
+ 1-4 NB = 17.2558 1-4 EEL = -645.2116 VDWAALS = 2797.1898
+ EELEC = -21205.5288 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60313.8452
+ Density = 0.9836
+ DV/DL = -49.2297
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 295.10 PRESS = 0.0
+ Etot = -15463.9908 EKtot = 3501.5374 EPtot = -18965.5282
+ BOND = 20.6042 ANGLE = 18.6293 DIHED = 28.0388
+ 1-4 NB = 13.0296 1-4 EEL = -635.8049 VDWAALS = 2742.6026
+ EELEC = -21152.6278 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.6755
+ Density = 0.9870
+ DV/DL = -50.4115
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 295.10 PRESS = 0.0
+ Etot = -15463.9908 EKtot = 3501.5374 EPtot = -18965.5282
+ BOND = 20.6042 ANGLE = 18.6293 DIHED = 28.0388
+ 1-4 NB = 13.0296 1-4 EEL = -635.8049 VDWAALS = 2742.6026
+ EELEC = -21152.6278 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.6755
+ Density = 0.9870
+ DV/DL = -50.4115
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 296.63 PRESS = 0.0
+ Etot = -15459.3151 EKtot = 3519.6172 EPtot = -18978.9323
+ BOND = 13.1681 ANGLE = 24.5946 DIHED = 21.8291
+ 1-4 NB = 14.2500 1-4 EEL = -635.8347 VDWAALS = 2784.5351
+ EELEC = -21201.4745 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.2024
+ Density = 0.9848
+ DV/DL = -44.2840
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 296.63 PRESS = 0.0
+ Etot = -15459.3151 EKtot = 3519.6172 EPtot = -18978.9323
+ BOND = 13.1681 ANGLE = 24.5946 DIHED = 21.8291
+ 1-4 NB = 14.2500 1-4 EEL = -635.8347 VDWAALS = 2784.5351
+ EELEC = -21201.4745 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.2024
+ Density = 0.9848
+ DV/DL = -44.2840
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 300.57 PRESS = 0.0
+ Etot = -15430.9072 EKtot = 3566.4736 EPtot = -18997.3808
+ BOND = 18.3986 ANGLE = 26.5662 DIHED = 23.3971
+ 1-4 NB = 15.5389 1-4 EEL = -640.2589 VDWAALS = 2823.0278
+ EELEC = -21264.0505 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.0209
+ Density = 0.9870
+ DV/DL = -46.6717
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 300.57 PRESS = 0.0
+ Etot = -15430.9072 EKtot = 3566.4736 EPtot = -18997.3808
+ BOND = 18.3986 ANGLE = 26.5662 DIHED = 23.3971
+ 1-4 NB = 15.5389 1-4 EEL = -640.2589 VDWAALS = 2823.0278
+ EELEC = -21264.0505 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.0209
+ Density = 0.9870
+ DV/DL = -46.6717
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 295.31 PRESS = 0.0
+ Etot = -15470.7273 EKtot = 3503.9590 EPtot = -18974.6863
+ BOND = 24.8235 ANGLE = 24.0840 DIHED = 20.7824
+ 1-4 NB = 16.7832 1-4 EEL = -640.1895 VDWAALS = 2738.5752
+ EELEC = -21159.5451 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.2927
+ Density = 0.9845
+ DV/DL = -53.0681
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 295.31 PRESS = 0.0
+ Etot = -15470.7273 EKtot = 3503.9590 EPtot = -18974.6863
+ BOND = 24.8235 ANGLE = 24.0840 DIHED = 20.7824
+ 1-4 NB = 16.7832 1-4 EEL = -640.1895 VDWAALS = 2738.5752
+ EELEC = -21159.5451 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.2927
+ Density = 0.9845
+ DV/DL = -53.0681
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 293.13 PRESS = 0.0
+ Etot = -15525.3055 EKtot = 3478.1377 EPtot = -19003.4432
+ BOND = 19.5432 ANGLE = 23.6848 DIHED = 23.1858
+ 1-4 NB = 16.9928 1-4 EEL = -638.3788 VDWAALS = 2821.5082
+ EELEC = -21269.9790 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.5412
+ Density = 0.9876
+ DV/DL = -45.5761
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 293.13 PRESS = 0.0
+ Etot = -15525.3055 EKtot = 3478.1377 EPtot = -19003.4432
+ BOND = 19.5432 ANGLE = 23.6848 DIHED = 23.1858
+ 1-4 NB = 16.9928 1-4 EEL = -638.3788 VDWAALS = 2821.5082
+ EELEC = -21269.9790 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.5412
+ Density = 0.9876
+ DV/DL = -45.5761
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 298.37 PRESS = 0.0
+ Etot = -15495.6549 EKtot = 3540.3513 EPtot = -19036.0062
+ BOND = 21.5151 ANGLE = 18.9439 DIHED = 23.5645
+ 1-4 NB = 17.3411 1-4 EEL = -632.0223 VDWAALS = 2881.4566
+ EELEC = -21366.8051 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.8728
+ Density = 0.9836
+ DV/DL = -50.7737
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 298.37 PRESS = 0.0
+ Etot = -15495.6549 EKtot = 3540.3513 EPtot = -19036.0062
+ BOND = 21.5151 ANGLE = 18.9439 DIHED = 23.5645
+ 1-4 NB = 17.3411 1-4 EEL = -632.0223 VDWAALS = 2881.4566
+ EELEC = -21366.8051 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.8728
+ Density = 0.9836
+ DV/DL = -50.7737
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 296.76 PRESS = 0.0
+ Etot = -15516.5565 EKtot = 3521.1636 EPtot = -19037.7201
+ BOND = 22.5185 ANGLE = 20.4354 DIHED = 26.0965
+ 1-4 NB = 16.3332 1-4 EEL = -640.3494 VDWAALS = 2744.9358
+ EELEC = -21227.6902 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.6890
+ Density = 0.9849
+ DV/DL = -50.6675
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 296.76 PRESS = 0.0
+ Etot = -15516.5565 EKtot = 3521.1636 EPtot = -19037.7201
+ BOND = 22.5185 ANGLE = 20.4354 DIHED = 26.0965
+ 1-4 NB = 16.3332 1-4 EEL = -640.3494 VDWAALS = 2744.9358
+ EELEC = -21227.6902 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.6890
+ Density = 0.9849
+ DV/DL = -50.6675
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 296.17 PRESS = 0.0
+ Etot = -15541.6687 EKtot = 3514.1851 EPtot = -19055.8538
+ BOND = 23.6446 ANGLE = 24.8841 DIHED = 25.8485
+ 1-4 NB = 16.6486 1-4 EEL = -645.1084 VDWAALS = 2819.4159
+ EELEC = -21321.1871 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59749.6150
+ Density = 0.9929
+ DV/DL = -55.8011
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 296.17 PRESS = 0.0
+ Etot = -15541.6687 EKtot = 3514.1851 EPtot = -19055.8538
+ BOND = 23.6446 ANGLE = 24.8841 DIHED = 25.8485
+ 1-4 NB = 16.6486 1-4 EEL = -645.1084 VDWAALS = 2819.4159
+ EELEC = -21321.1871 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59749.6150
+ Density = 0.9929
+ DV/DL = -55.8011
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 297.30 PRESS = 0.0
+ Etot = -15430.3630 EKtot = 3527.6440 EPtot = -18958.0070
+ BOND = 28.3402 ANGLE = 19.5723 DIHED = 21.6009
+ 1-4 NB = 13.1128 1-4 EEL = -638.3239 VDWAALS = 2731.7080
+ EELEC = -21134.0172 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60619.4302
+ Density = 0.9786
+ DV/DL = -48.3114
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 297.30 PRESS = 0.0
+ Etot = -15430.3630 EKtot = 3527.6440 EPtot = -18958.0070
+ BOND = 28.3402 ANGLE = 19.5723 DIHED = 21.6009
+ 1-4 NB = 13.1128 1-4 EEL = -638.3239 VDWAALS = 2731.7080
+ EELEC = -21134.0172 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60619.4302
+ Density = 0.9786
+ DV/DL = -48.3114
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 300.37 PRESS = 0.0
+ Etot = -15436.2864 EKtot = 3564.0767 EPtot = -19000.3631
+ BOND = 24.2065 ANGLE = 25.3447 DIHED = 19.9388
+ 1-4 NB = 17.7518 1-4 EEL = -642.2970 VDWAALS = 2811.3255
+ EELEC = -21256.6333 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.6887
+ Density = 0.9827
+ DV/DL = -51.2276
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 300.37 PRESS = 0.0
+ Etot = -15436.2864 EKtot = 3564.0767 EPtot = -19000.3631
+ BOND = 24.2065 ANGLE = 25.3447 DIHED = 19.9388
+ 1-4 NB = 17.7518 1-4 EEL = -642.2970 VDWAALS = 2811.3255
+ EELEC = -21256.6333 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.6887
+ Density = 0.9827
+ DV/DL = -51.2276
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 293.58 PRESS = 0.0
+ Etot = -15526.4181 EKtot = 3483.4609 EPtot = -19009.8790
+ BOND = 19.3002 ANGLE = 23.4849 DIHED = 16.9957
+ 1-4 NB = 12.7473 1-4 EEL = -641.3729 VDWAALS = 2781.0017
+ EELEC = -21222.0359 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60610.2001
+ Density = 0.9788
+ DV/DL = -47.5883
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 293.58 PRESS = 0.0
+ Etot = -15526.4181 EKtot = 3483.4609 EPtot = -19009.8790
+ BOND = 19.3002 ANGLE = 23.4849 DIHED = 16.9957
+ 1-4 NB = 12.7473 1-4 EEL = -641.3729 VDWAALS = 2781.0017
+ EELEC = -21222.0359 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60610.2001
+ Density = 0.9788
+ DV/DL = -47.5883
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 297.16 PRESS = 0.0
+ Etot = -15421.0346 EKtot = 3525.9072 EPtot = -18946.9419
+ BOND = 31.0902 ANGLE = 23.9458 DIHED = 19.8174
+ 1-4 NB = 13.0947 1-4 EEL = -645.6673 VDWAALS = 2804.8119
+ EELEC = -21194.0347 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60458.6233
+ Density = 0.9812
+ DV/DL = -48.5364
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 297.16 PRESS = 0.0
+ Etot = -15421.0346 EKtot = 3525.9072 EPtot = -18946.9419
+ BOND = 31.0902 ANGLE = 23.9458 DIHED = 19.8174
+ 1-4 NB = 13.0947 1-4 EEL = -645.6673 VDWAALS = 2804.8119
+ EELEC = -21194.0347 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60458.6233
+ Density = 0.9812
+ DV/DL = -48.5364
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 295.81 PRESS = 0.0
+ Etot = -15470.8264 EKtot = 3509.9524 EPtot = -18980.7788
+ BOND = 13.6286 ANGLE = 17.6380 DIHED = 23.1242
+ 1-4 NB = 16.9293 1-4 EEL = -645.5525 VDWAALS = 2796.5388
+ EELEC = -21203.0852 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.0527
+ Density = 0.9892
+ DV/DL = -47.2938
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 295.81 PRESS = 0.0
+ Etot = -15470.8264 EKtot = 3509.9524 EPtot = -18980.7788
+ BOND = 13.6286 ANGLE = 17.6380 DIHED = 23.1242
+ 1-4 NB = 16.9293 1-4 EEL = -645.5525 VDWAALS = 2796.5388
+ EELEC = -21203.0852 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.0527
+ Density = 0.9892
+ DV/DL = -47.2938
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 304.22 PRESS = 0.0
+ Etot = -15459.9051 EKtot = 3609.7197 EPtot = -19069.6249
+ BOND = 20.0240 ANGLE = 25.3860 DIHED = 27.9809
+ 1-4 NB = 15.7519 1-4 EEL = -644.7484 VDWAALS = 2854.2307
+ EELEC = -21368.2499 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.7156
+ Density = 0.9883
+ DV/DL = -48.9108
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 304.22 PRESS = 0.0
+ Etot = -15459.9051 EKtot = 3609.7197 EPtot = -19069.6249
+ BOND = 20.0240 ANGLE = 25.3860 DIHED = 27.9809
+ 1-4 NB = 15.7519 1-4 EEL = -644.7484 VDWAALS = 2854.2307
+ EELEC = -21368.2499 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.7156
+ Density = 0.9883
+ DV/DL = -48.9108
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 294.31 PRESS = 0.0
+ Etot = -15553.8044 EKtot = 3492.0947 EPtot = -19045.8991
+ BOND = 24.2714 ANGLE = 24.6937 DIHED = 23.0675
+ 1-4 NB = 14.0932 1-4 EEL = -639.6670 VDWAALS = 2847.6584
+ EELEC = -21340.0163 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.8228
+ Density = 0.9830
+ DV/DL = -54.6646
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 294.31 PRESS = 0.0
+ Etot = -15553.8044 EKtot = 3492.0947 EPtot = -19045.8991
+ BOND = 24.2714 ANGLE = 24.6937 DIHED = 23.0675
+ 1-4 NB = 14.0932 1-4 EEL = -639.6670 VDWAALS = 2847.6584
+ EELEC = -21340.0163 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.8228
+ Density = 0.9830
+ DV/DL = -54.6646
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 305.23 PRESS = 0.0
+ Etot = -15291.5389 EKtot = 3621.7236 EPtot = -18913.2625
+ BOND = 20.4113 ANGLE = 26.4190 DIHED = 22.8799
+ 1-4 NB = 15.6186 1-4 EEL = -640.2638 VDWAALS = 2756.3213
+ EELEC = -21114.6488 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60661.9401
+ Density = 0.9779
+ DV/DL = -49.2671
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 305.23 PRESS = 0.0
+ Etot = -15291.5389 EKtot = 3621.7236 EPtot = -18913.2625
+ BOND = 20.4113 ANGLE = 26.4190 DIHED = 22.8799
+ 1-4 NB = 15.6186 1-4 EEL = -640.2638 VDWAALS = 2756.3213
+ EELEC = -21114.6488 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60661.9401
+ Density = 0.9779
+ DV/DL = -49.2671
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 296.41 PRESS = 0.0
+ Etot = -15461.4873 EKtot = 3517.0903 EPtot = -18978.5776
+ BOND = 17.7536 ANGLE = 27.3477 DIHED = 25.5402
+ 1-4 NB = 17.2763 1-4 EEL = -636.8729 VDWAALS = 2796.0856
+ EELEC = -21225.7081 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60665.0468
+ Density = 0.9779
+ DV/DL = -53.4417
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 296.41 PRESS = 0.0
+ Etot = -15461.4873 EKtot = 3517.0903 EPtot = -18978.5776
+ BOND = 17.7536 ANGLE = 27.3477 DIHED = 25.5402
+ 1-4 NB = 17.2763 1-4 EEL = -636.8729 VDWAALS = 2796.0856
+ EELEC = -21225.7081 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60665.0468
+ Density = 0.9779
+ DV/DL = -53.4417
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 296.01 PRESS = 0.0
+ Etot = -15463.8290 EKtot = 3512.3315 EPtot = -18976.1606
+ BOND = 18.0449 ANGLE = 18.9241 DIHED = 19.9706
+ 1-4 NB = 15.9610 1-4 EEL = -640.6346 VDWAALS = 2855.8525
+ EELEC = -21264.2790 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60424.1134
+ Density = 0.9818
+ DV/DL = -46.2929
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 296.01 PRESS = 0.0
+ Etot = -15463.8290 EKtot = 3512.3315 EPtot = -18976.1606
+ BOND = 18.0449 ANGLE = 18.9241 DIHED = 19.9706
+ 1-4 NB = 15.9610 1-4 EEL = -640.6346 VDWAALS = 2855.8525
+ EELEC = -21264.2790 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60424.1134
+ Density = 0.9818
+ DV/DL = -46.2929
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 298.76 PRESS = 0.0
+ Etot = -15455.1573 EKtot = 3544.9360 EPtot = -19000.0933
+ BOND = 22.9332 ANGLE = 23.9349 DIHED = 24.7822
+ 1-4 NB = 16.1736 1-4 EEL = -642.3322 VDWAALS = 2807.9931
+ EELEC = -21253.5782 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60339.5968
+ Density = 0.9832
+ DV/DL = -49.8477
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 298.76 PRESS = 0.0
+ Etot = -15455.1573 EKtot = 3544.9360 EPtot = -19000.0933
+ BOND = 22.9332 ANGLE = 23.9349 DIHED = 24.7822
+ 1-4 NB = 16.1736 1-4 EEL = -642.3322 VDWAALS = 2807.9931
+ EELEC = -21253.5782 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60339.5968
+ Density = 0.9832
+ DV/DL = -49.8477
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 295.27 PRESS = 0.0
+ Etot = -15557.2355 EKtot = 3503.5291 EPtot = -19060.7645
+ BOND = 23.0408 ANGLE = 21.8012 DIHED = 18.0482
+ 1-4 NB = 16.2781 1-4 EEL = -640.7358 VDWAALS = 2828.0595
+ EELEC = -21327.2566 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60189.1658
+ Density = 0.9856
+ DV/DL = -49.7788
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 295.27 PRESS = 0.0
+ Etot = -15557.2355 EKtot = 3503.5291 EPtot = -19060.7645
+ BOND = 23.0408 ANGLE = 21.8012 DIHED = 18.0482
+ 1-4 NB = 16.2781 1-4 EEL = -640.7358 VDWAALS = 2828.0595
+ EELEC = -21327.2566 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60189.1658
+ Density = 0.9856
+ DV/DL = -49.7788
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 302.50 PRESS = 0.0
+ Etot = -15405.3600 EKtot = 3589.2751 EPtot = -18994.6352
+ BOND = 25.4938 ANGLE = 23.1116 DIHED = 17.9568
+ 1-4 NB = 14.4906 1-4 EEL = -642.7714 VDWAALS = 2743.0844
+ EELEC = -21176.0010 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.1234
+ Density = 0.9816
+ DV/DL = -53.1995
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 302.50 PRESS = 0.0
+ Etot = -15405.3600 EKtot = 3589.2751 EPtot = -18994.6352
+ BOND = 25.4938 ANGLE = 23.1116 DIHED = 17.9568
+ 1-4 NB = 14.4906 1-4 EEL = -642.7714 VDWAALS = 2743.0844
+ EELEC = -21176.0010 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.1234
+ Density = 0.9816
+ DV/DL = -53.1995
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 294.01 PRESS = 0.0
+ Etot = -15505.5343 EKtot = 3488.5857 EPtot = -18994.1200
+ BOND = 15.5608 ANGLE = 18.3642 DIHED = 21.3561
+ 1-4 NB = 14.9312 1-4 EEL = -638.6624 VDWAALS = 2774.6069
+ EELEC = -21200.2769 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.2330
+ Density = 0.9859
+ DV/DL = -45.6939
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 294.01 PRESS = 0.0
+ Etot = -15505.5343 EKtot = 3488.5857 EPtot = -18994.1200
+ BOND = 15.5608 ANGLE = 18.3642 DIHED = 21.3561
+ 1-4 NB = 14.9312 1-4 EEL = -638.6624 VDWAALS = 2774.6069
+ EELEC = -21200.2769 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.2330
+ Density = 0.9859
+ DV/DL = -45.6939
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 298.42 PRESS = 0.0
+ Etot = -15511.9948 EKtot = 3540.8569 EPtot = -19052.8517
+ BOND = 25.2111 ANGLE = 28.5783 DIHED = 27.3829
+ 1-4 NB = 16.8022 1-4 EEL = -645.7108 VDWAALS = 2884.4561
+ EELEC = -21389.5715 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.5599
+ Density = 0.9921
+ DV/DL = -49.4126
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 298.42 PRESS = 0.0
+ Etot = -15511.9948 EKtot = 3540.8569 EPtot = -19052.8517
+ BOND = 25.2111 ANGLE = 28.5783 DIHED = 27.3829
+ 1-4 NB = 16.8022 1-4 EEL = -645.7108 VDWAALS = 2884.4561
+ EELEC = -21389.5715 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.5599
+ Density = 0.9921
+ DV/DL = -49.4126
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 293.55 PRESS = 0.0
+ Etot = -15591.9115 EKtot = 3483.0891 EPtot = -19075.0006
+ BOND = 19.8904 ANGLE = 18.5254 DIHED = 29.3220
+ 1-4 NB = 16.0654 1-4 EEL = -640.6225 VDWAALS = 2737.9959
+ EELEC = -21256.1772 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.6497
+ Density = 0.9889
+ DV/DL = -47.3135
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 293.55 PRESS = 0.0
+ Etot = -15591.9115 EKtot = 3483.0891 EPtot = -19075.0006
+ BOND = 19.8904 ANGLE = 18.5254 DIHED = 29.3220
+ 1-4 NB = 16.0654 1-4 EEL = -640.6225 VDWAALS = 2737.9959
+ EELEC = -21256.1772 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.6497
+ Density = 0.9889
+ DV/DL = -47.3135
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 306.52 PRESS = 0.0
+ Etot = -15410.3981 EKtot = 3636.9639 EPtot = -19047.3620
+ BOND = 25.5345 ANGLE = 21.5251 DIHED = 25.1645
+ 1-4 NB = 16.6730 1-4 EEL = -645.4197 VDWAALS = 2825.2077
+ EELEC = -21316.0471 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.2825
+ Density = 0.9838
+ DV/DL = -47.3253
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 306.52 PRESS = 0.0
+ Etot = -15410.3981 EKtot = 3636.9639 EPtot = -19047.3620
+ BOND = 25.5345 ANGLE = 21.5251 DIHED = 25.1645
+ 1-4 NB = 16.6730 1-4 EEL = -645.4197 VDWAALS = 2825.2077
+ EELEC = -21316.0471 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.2825
+ Density = 0.9838
+ DV/DL = -47.3253
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 297.25 PRESS = 0.0
+ Etot = -15500.5349 EKtot = 3527.0728 EPtot = -19027.6076
+ BOND = 17.9271 ANGLE = 28.4061 DIHED = 24.5361
+ 1-4 NB = 13.1055 1-4 EEL = -639.3159 VDWAALS = 2809.1470
+ EELEC = -21281.4136 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.0496
+ Density = 0.9921
+ DV/DL = -50.6129
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 297.25 PRESS = 0.0
+ Etot = -15500.5349 EKtot = 3527.0728 EPtot = -19027.6076
+ BOND = 17.9271 ANGLE = 28.4061 DIHED = 24.5361
+ 1-4 NB = 13.1055 1-4 EEL = -639.3159 VDWAALS = 2809.1470
+ EELEC = -21281.4136 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.0496
+ Density = 0.9921
+ DV/DL = -50.6129
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 306.09 PRESS = 0.0
+ Etot = -15421.0693 EKtot = 3631.9741 EPtot = -19053.0434
+ BOND = 29.4989 ANGLE = 18.0412 DIHED = 32.8478
+ 1-4 NB = 13.4256 1-4 EEL = -642.4665 VDWAALS = 2660.4435
+ EELEC = -21164.8339 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.6193
+ Density = 0.9874
+ DV/DL = -49.1994
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 306.09 PRESS = 0.0
+ Etot = -15421.0693 EKtot = 3631.9741 EPtot = -19053.0434
+ BOND = 29.4989 ANGLE = 18.0412 DIHED = 32.8478
+ 1-4 NB = 13.4256 1-4 EEL = -642.4665 VDWAALS = 2660.4435
+ EELEC = -21164.8339 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.6193
+ Density = 0.9874
+ DV/DL = -49.1994
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 292.66 PRESS = 0.0
+ Etot = -15596.6043 EKtot = 3472.5698 EPtot = -19069.1741
+ BOND = 20.2615 ANGLE = 26.8881 DIHED = 30.6944
+ 1-4 NB = 15.4097 1-4 EEL = -647.5757 VDWAALS = 2742.2395
+ EELEC = -21257.0918 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.5297
+ Density = 0.9889
+ DV/DL = -53.9385
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 292.66 PRESS = 0.0
+ Etot = -15596.6043 EKtot = 3472.5698 EPtot = -19069.1741
+ BOND = 20.2615 ANGLE = 26.8881 DIHED = 30.6944
+ 1-4 NB = 15.4097 1-4 EEL = -647.5757 VDWAALS = 2742.2395
+ EELEC = -21257.0918 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.5297
+ Density = 0.9889
+ DV/DL = -53.9385
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 305.99 PRESS = 0.0
+ Etot = -15411.4951 EKtot = 3630.7178 EPtot = -19042.2129
+ BOND = 17.1402 ANGLE = 21.7938 DIHED = 22.3338
+ 1-4 NB = 15.6019 1-4 EEL = -644.8326 VDWAALS = 2858.9508
+ EELEC = -21333.2009 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60007.9212
+ Density = 0.9886
+ DV/DL = -49.5130
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 305.99 PRESS = 0.0
+ Etot = -15411.4951 EKtot = 3630.7178 EPtot = -19042.2129
+ BOND = 17.1402 ANGLE = 21.7938 DIHED = 22.3338
+ 1-4 NB = 15.6019 1-4 EEL = -644.8326 VDWAALS = 2858.9508
+ EELEC = -21333.2009 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60007.9212
+ Density = 0.9886
+ DV/DL = -49.5130
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 297.19 PRESS = 0.0
+ Etot = -15387.9281 EKtot = 3526.3491 EPtot = -18914.2773
+ BOND = 16.9852 ANGLE = 25.1296 DIHED = 23.8469
+ 1-4 NB = 16.6703 1-4 EEL = -641.0779 VDWAALS = 2759.8160
+ EELEC = -21115.6473 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.3715
+ Density = 0.9946
+ DV/DL = -48.4816
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 297.19 PRESS = 0.0
+ Etot = -15387.9281 EKtot = 3526.3491 EPtot = -18914.2773
+ BOND = 16.9852 ANGLE = 25.1296 DIHED = 23.8469
+ 1-4 NB = 16.6703 1-4 EEL = -641.0779 VDWAALS = 2759.8160
+ EELEC = -21115.6473 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.3715
+ Density = 0.9946
+ DV/DL = -48.4816
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 292.80 PRESS = 0.0
+ Etot = -15620.6756 EKtot = 3474.2471 EPtot = -19094.9227
+ BOND = 14.1767 ANGLE = 20.6800 DIHED = 20.4773
+ 1-4 NB = 14.5002 1-4 EEL = -635.5668 VDWAALS = 2773.6490
+ EELEC = -21302.8391 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59940.1565
+ Density = 0.9897
+ DV/DL = -47.7050
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 292.80 PRESS = 0.0
+ Etot = -15620.6756 EKtot = 3474.2471 EPtot = -19094.9227
+ BOND = 14.1767 ANGLE = 20.6800 DIHED = 20.4773
+ 1-4 NB = 14.5002 1-4 EEL = -635.5668 VDWAALS = 2773.6490
+ EELEC = -21302.8391 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59940.1565
+ Density = 0.9897
+ DV/DL = -47.7050
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 296.05 PRESS = 0.0
+ Etot = -15499.4437 EKtot = 3512.7380 EPtot = -19012.1817
+ BOND = 25.4747 ANGLE = 29.4603 DIHED = 20.9912
+ 1-4 NB = 12.6298 1-4 EEL = -634.9340 VDWAALS = 2841.7090
+ EELEC = -21307.5127 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.5235
+ Density = 0.9905
+ DV/DL = -47.6264
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 296.05 PRESS = 0.0
+ Etot = -15499.4437 EKtot = 3512.7380 EPtot = -19012.1817
+ BOND = 25.4747 ANGLE = 29.4603 DIHED = 20.9912
+ 1-4 NB = 12.6298 1-4 EEL = -634.9340 VDWAALS = 2841.7090
+ EELEC = -21307.5127 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.5235
+ Density = 0.9905
+ DV/DL = -47.6264
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 299.22 PRESS = 0.0
+ Etot = -15383.5244 EKtot = 3550.4033 EPtot = -18933.9278
+ BOND = 26.2582 ANGLE = 21.0033 DIHED = 30.3051
+ 1-4 NB = 18.1969 1-4 EEL = -639.2185 VDWAALS = 2806.1205
+ EELEC = -21196.5933 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.2064
+ Density = 0.9883
+ DV/DL = -42.3420
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 299.22 PRESS = 0.0
+ Etot = -15383.5244 EKtot = 3550.4033 EPtot = -18933.9278
+ BOND = 26.2582 ANGLE = 21.0033 DIHED = 30.3051
+ 1-4 NB = 18.1969 1-4 EEL = -639.2185 VDWAALS = 2806.1205
+ EELEC = -21196.5933 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.2064
+ Density = 0.9883
+ DV/DL = -42.3420
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 300.44 PRESS = 0.0
+ Etot = -15572.1810 EKtot = 3564.8264 EPtot = -19137.0074
+ BOND = 24.1682 ANGLE = 32.1610 DIHED = 16.3569
+ 1-4 NB = 14.0207 1-4 EEL = -639.7348 VDWAALS = 2824.0175
+ EELEC = -21407.9970 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.9995
+ Density = 0.9842
+ DV/DL = -47.6516
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 300.44 PRESS = 0.0
+ Etot = -15572.1810 EKtot = 3564.8264 EPtot = -19137.0074
+ BOND = 24.1682 ANGLE = 32.1610 DIHED = 16.3569
+ 1-4 NB = 14.0207 1-4 EEL = -639.7348 VDWAALS = 2824.0175
+ EELEC = -21407.9970 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.9995
+ Density = 0.9842
+ DV/DL = -47.6516
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 292.21 PRESS = 0.0
+ Etot = -15518.9492 EKtot = 3467.2227 EPtot = -18986.1719
+ BOND = 23.2928 ANGLE = 28.5036 DIHED = 21.0724
+ 1-4 NB = 15.5120 1-4 EEL = -643.9549 VDWAALS = 2674.9588
+ EELEC = -21105.5565 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.5133
+ Density = 0.9828
+ DV/DL = -44.0422
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 292.21 PRESS = 0.0
+ Etot = -15518.9492 EKtot = 3467.2227 EPtot = -18986.1719
+ BOND = 23.2928 ANGLE = 28.5036 DIHED = 21.0724
+ 1-4 NB = 15.5120 1-4 EEL = -643.9549 VDWAALS = 2674.9588
+ EELEC = -21105.5565 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.5133
+ Density = 0.9828
+ DV/DL = -44.0422
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 293.09 PRESS = 0.0
+ Etot = -15578.5568 EKtot = 3477.6389 EPtot = -19056.1957
+ BOND = 26.0812 ANGLE = 27.8110 DIHED = 25.4997
+ 1-4 NB = 17.7389 1-4 EEL = -642.3160 VDWAALS = 2740.9689
+ EELEC = -21251.9795 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.0740
+ Density = 0.9884
+ DV/DL = -52.4204
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 293.09 PRESS = 0.0
+ Etot = -15578.5568 EKtot = 3477.6389 EPtot = -19056.1957
+ BOND = 26.0812 ANGLE = 27.8110 DIHED = 25.4997
+ 1-4 NB = 17.7389 1-4 EEL = -642.3160 VDWAALS = 2740.9689
+ EELEC = -21251.9795 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.0740
+ Density = 0.9884
+ DV/DL = -52.4204
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 295.76 PRESS = 0.0
+ Etot = -15555.4278 EKtot = 3509.3782 EPtot = -19064.8060
+ BOND = 21.2869 ANGLE = 23.7380 DIHED = 23.6465
+ 1-4 NB = 15.5066 1-4 EEL = -640.3740 VDWAALS = 2804.4806
+ EELEC = -21313.0906 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.3786
+ Density = 0.9861
+ DV/DL = -48.4574
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.24 PRESS = 0.0
+ Etot = 400.2278 EKtot = 121.4471 EPtot = 288.2705
+ BOND = 4.1337 ANGLE = 3.9469 DIHED = 4.0069
+ 1-4 NB = 1.4595 1-4 EEL = 4.2960 VDWAALS = 147.2564
+ EELEC = 422.7439 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 308.0053
+ Density = 0.0050
+ DV/DL = 3.8382
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 295.76 PRESS = 0.0
+ Etot = -15555.4278 EKtot = 3509.3782 EPtot = -19064.8060
+ BOND = 21.2869 ANGLE = 23.7380 DIHED = 23.6465
+ 1-4 NB = 15.5066 1-4 EEL = -640.3740 VDWAALS = 2804.4806
+ EELEC = -21313.0906 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.3786
+ Density = 0.9861
+ DV/DL = -48.4574
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.24 PRESS = 0.0
+ Etot = 400.2278 EKtot = 121.4471 EPtot = 288.2705
+ BOND = 4.1337 ANGLE = 3.9469 DIHED = 4.0069
+ 1-4 NB = 1.4595 1-4 EEL = 4.2960 VDWAALS = 147.2564
+ EELEC = 422.7439 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 308.0053
+ Density = 0.0050
+ DV/DL = 3.8382
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.24 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -47.9721
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -47.9721
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 299.54 PRESS = 0.0
+ Etot = -15469.7358 EKtot = 3554.1709 EPtot = -19023.9067
+ BOND = 20.8600 ANGLE = 22.8968 DIHED = 23.9320
+ 1-4 NB = 15.4801 1-4 EEL = -638.8152 VDWAALS = 2798.5574
+ EELEC = -21266.8177 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59906.6096
+ Density = 0.9903
+ DV/DL = -53.7371
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 299.54 PRESS = 0.0
+ Etot = -15469.7358 EKtot = 3554.1709 EPtot = -19023.9067
+ BOND = 20.8600 ANGLE = 22.8968 DIHED = 23.9320
+ 1-4 NB = 15.4801 1-4 EEL = -638.8152 VDWAALS = 2798.5574
+ EELEC = -21266.8177 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59906.6096
+ Density = 0.9903
+ DV/DL = -53.7371
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 294.62 PRESS = 0.0
+ Etot = -15572.2890 EKtot = 3495.7952 EPtot = -19068.0842
+ BOND = 17.7518 ANGLE = 29.3350 DIHED = 23.5908
+ 1-4 NB = 15.1963 1-4 EEL = -642.6955 VDWAALS = 2809.2866
+ EELEC = -21320.5493 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59634.9274
+ Density = 0.9948
+ DV/DL = -40.3411
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 294.62 PRESS = 0.0
+ Etot = -15572.2890 EKtot = 3495.7952 EPtot = -19068.0842
+ BOND = 17.7518 ANGLE = 29.3350 DIHED = 23.5908
+ 1-4 NB = 15.1963 1-4 EEL = -642.6955 VDWAALS = 2809.2866
+ EELEC = -21320.5493 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59634.9274
+ Density = 0.9948
+ DV/DL = -40.3411
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 298.03 PRESS = 0.0
+ Etot = -15521.7380 EKtot = 3536.3372 EPtot = -19058.0752
+ BOND = 17.9388 ANGLE = 22.8460 DIHED = 22.4168
+ 1-4 NB = 15.7019 1-4 EEL = -644.8037 VDWAALS = 2892.3101
+ EELEC = -21384.4851 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.9440
+ Density = 0.9900
+ DV/DL = -47.9873
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 298.03 PRESS = 0.0
+ Etot = -15521.7380 EKtot = 3536.3372 EPtot = -19058.0752
+ BOND = 17.9388 ANGLE = 22.8460 DIHED = 22.4168
+ 1-4 NB = 15.7019 1-4 EEL = -644.8037 VDWAALS = 2892.3101
+ EELEC = -21384.4851 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.9440
+ Density = 0.9900
+ DV/DL = -47.9873
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 295.22 PRESS = 0.0
+ Etot = -15447.7515 EKtot = 3502.9668 EPtot = -18950.7183
+ BOND = 26.2821 ANGLE = 25.0348 DIHED = 17.2174
+ 1-4 NB = 13.7874 1-4 EEL = -636.8007 VDWAALS = 2759.7361
+ EELEC = -21155.9753 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.0472
+ Density = 0.9847
+ DV/DL = -45.3728
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 295.22 PRESS = 0.0
+ Etot = -15447.7515 EKtot = 3502.9668 EPtot = -18950.7183
+ BOND = 26.2821 ANGLE = 25.0348 DIHED = 17.2174
+ 1-4 NB = 13.7874 1-4 EEL = -636.8007 VDWAALS = 2759.7361
+ EELEC = -21155.9753 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.0472
+ Density = 0.9847
+ DV/DL = -45.3728
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 301.67 PRESS = 0.0
+ Etot = -15446.3278 EKtot = 3579.5166 EPtot = -19025.8445
+ BOND = 23.5705 ANGLE = 27.2462 DIHED = 28.9276
+ 1-4 NB = 15.6488 1-4 EEL = -650.2780 VDWAALS = 2871.8227
+ EELEC = -21342.7822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.4835
+ Density = 0.9876
+ DV/DL = -48.9220
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 301.67 PRESS = 0.0
+ Etot = -15446.3278 EKtot = 3579.5166 EPtot = -19025.8445
+ BOND = 23.5705 ANGLE = 27.2462 DIHED = 28.9276
+ 1-4 NB = 15.6488 1-4 EEL = -650.2780 VDWAALS = 2871.8227
+ EELEC = -21342.7822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.4835
+ Density = 0.9876
+ DV/DL = -48.9220
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 300.71 PRESS = 0.0
+ Etot = -15444.4055 EKtot = 3568.1052 EPtot = -19012.5107
+ BOND = 21.1893 ANGLE = 20.6629 DIHED = 23.3044
+ 1-4 NB = 14.3705 1-4 EEL = -637.3930 VDWAALS = 2773.9827
+ EELEC = -21228.6273 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59557.4848
+ Density = 0.9961
+ DV/DL = -47.0493
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 300.71 PRESS = 0.0
+ Etot = -15444.4055 EKtot = 3568.1052 EPtot = -19012.5107
+ BOND = 21.1893 ANGLE = 20.6629 DIHED = 23.3044
+ 1-4 NB = 14.3705 1-4 EEL = -637.3930 VDWAALS = 2773.9827
+ EELEC = -21228.6273 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59557.4848
+ Density = 0.9961
+ DV/DL = -47.0493
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 295.97 PRESS = 0.0
+ Etot = -15684.8997 EKtot = 3511.8599 EPtot = -19196.7596
+ BOND = 18.4675 ANGLE = 26.8852 DIHED = 26.9910
+ 1-4 NB = 17.1381 1-4 EEL = -639.6888 VDWAALS = 2803.0547
+ EELEC = -21449.6072 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.9564
+ Density = 0.9927
+ DV/DL = -42.2597
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 295.97 PRESS = 0.0
+ Etot = -15684.8997 EKtot = 3511.8599 EPtot = -19196.7596
+ BOND = 18.4675 ANGLE = 26.8852 DIHED = 26.9910
+ 1-4 NB = 17.1381 1-4 EEL = -639.6888 VDWAALS = 2803.0547
+ EELEC = -21449.6072 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.9564
+ Density = 0.9927
+ DV/DL = -42.2597
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 293.32 PRESS = 0.0
+ Etot = -15493.6409 EKtot = 3480.4338 EPtot = -18974.0748
+ BOND = 28.2831 ANGLE = 20.6759 DIHED = 28.0179
+ 1-4 NB = 15.9308 1-4 EEL = -642.3793 VDWAALS = 2888.8862
+ EELEC = -21313.4894 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59818.7219
+ Density = 0.9917
+ DV/DL = -40.5969
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 293.32 PRESS = 0.0
+ Etot = -15493.6409 EKtot = 3480.4338 EPtot = -18974.0748
+ BOND = 28.2831 ANGLE = 20.6759 DIHED = 28.0179
+ 1-4 NB = 15.9308 1-4 EEL = -642.3793 VDWAALS = 2888.8862
+ EELEC = -21313.4894 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59818.7219
+ Density = 0.9917
+ DV/DL = -40.5969
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 301.85 PRESS = 0.0
+ Etot = -15419.6017 EKtot = 3581.6509 EPtot = -19001.2526
+ BOND = 21.8741 ANGLE = 25.1554 DIHED = 23.3340
+ 1-4 NB = 14.8602 1-4 EEL = -641.8630 VDWAALS = 2912.5822
+ EELEC = -21357.1955 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59299.6591
+ Density = 1.0004
+ DV/DL = -46.1060
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 301.85 PRESS = 0.0
+ Etot = -15419.6017 EKtot = 3581.6509 EPtot = -19001.2526
+ BOND = 21.8741 ANGLE = 25.1554 DIHED = 23.3340
+ 1-4 NB = 14.8602 1-4 EEL = -641.8630 VDWAALS = 2912.5822
+ EELEC = -21357.1955 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59299.6591
+ Density = 1.0004
+ DV/DL = -46.1060
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 289.72 PRESS = 0.0
+ Etot = -15683.0181 EKtot = 3437.6860 EPtot = -19120.7041
+ BOND = 22.5140 ANGLE = 23.5586 DIHED = 30.3037
+ 1-4 NB = 13.6276 1-4 EEL = -640.0346 VDWAALS = 2708.9246
+ EELEC = -21279.5979 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59151.1787
+ Density = 1.0029
+ DV/DL = -46.5242
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 289.72 PRESS = 0.0
+ Etot = -15683.0181 EKtot = 3437.6860 EPtot = -19120.7041
+ BOND = 22.5140 ANGLE = 23.5586 DIHED = 30.3037
+ 1-4 NB = 13.6276 1-4 EEL = -640.0346 VDWAALS = 2708.9246
+ EELEC = -21279.5979 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59151.1787
+ Density = 1.0029
+ DV/DL = -46.5242
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 300.05 PRESS = 0.0
+ Etot = -15606.4888 EKtot = 3560.2346 EPtot = -19166.7234
+ BOND = 14.0682 ANGLE = 22.6615 DIHED = 21.2357
+ 1-4 NB = 14.2119 1-4 EEL = -636.4180 VDWAALS = 2753.7908
+ EELEC = -21356.2735 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58963.8954
+ Density = 1.0061
+ DV/DL = -47.1772
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 300.05 PRESS = 0.0
+ Etot = -15606.4888 EKtot = 3560.2346 EPtot = -19166.7234
+ BOND = 14.0682 ANGLE = 22.6615 DIHED = 21.2357
+ 1-4 NB = 14.2119 1-4 EEL = -636.4180 VDWAALS = 2753.7908
+ EELEC = -21356.2735 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58963.8954
+ Density = 1.0061
+ DV/DL = -47.1772
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 294.39 PRESS = 0.0
+ Etot = -15579.7038 EKtot = 3493.0527 EPtot = -19072.7565
+ BOND = 34.3621 ANGLE = 24.7542 DIHED = 25.3656
+ 1-4 NB = 13.2965 1-4 EEL = -637.3132 VDWAALS = 2892.0164
+ EELEC = -21425.2381 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59403.7344
+ Density = 0.9986
+ DV/DL = -49.7975
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 294.39 PRESS = 0.0
+ Etot = -15579.7038 EKtot = 3493.0527 EPtot = -19072.7565
+ BOND = 34.3621 ANGLE = 24.7542 DIHED = 25.3656
+ 1-4 NB = 13.2965 1-4 EEL = -637.3132 VDWAALS = 2892.0164
+ EELEC = -21425.2381 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59403.7344
+ Density = 0.9986
+ DV/DL = -49.7975
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 301.93 PRESS = 0.0
+ Etot = -15355.6175 EKtot = 3582.5850 EPtot = -18938.2025
+ BOND = 30.8599 ANGLE = 20.8709 DIHED = 18.0589
+ 1-4 NB = 16.4601 1-4 EEL = -645.0393 VDWAALS = 2657.4893
+ EELEC = -21036.9023 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59648.5735
+ Density = 0.9945
+ DV/DL = -54.7949
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 301.93 PRESS = 0.0
+ Etot = -15355.6175 EKtot = 3582.5850 EPtot = -18938.2025
+ BOND = 30.8599 ANGLE = 20.8709 DIHED = 18.0589
+ 1-4 NB = 16.4601 1-4 EEL = -645.0393 VDWAALS = 2657.4893
+ EELEC = -21036.9023 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59648.5735
+ Density = 0.9945
+ DV/DL = -54.7949
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 293.82 PRESS = 0.0
+ Etot = -15545.7926 EKtot = 3486.3389 EPtot = -19032.1314
+ BOND = 20.7386 ANGLE = 20.9954 DIHED = 19.0497
+ 1-4 NB = 13.6869 1-4 EEL = -634.6817 VDWAALS = 2810.7554
+ EELEC = -21282.6759 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60096.9670
+ Density = 0.9871
+ DV/DL = -55.2901
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 293.82 PRESS = 0.0
+ Etot = -15545.7926 EKtot = 3486.3389 EPtot = -19032.1314
+ BOND = 20.7386 ANGLE = 20.9954 DIHED = 19.0497
+ 1-4 NB = 13.6869 1-4 EEL = -634.6817 VDWAALS = 2810.7554
+ EELEC = -21282.6759 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60096.9670
+ Density = 0.9871
+ DV/DL = -55.2901
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15540.2624 EKtot = 3531.7200 EPtot = -19071.9824
+ BOND = 19.3758 ANGLE = 20.6181 DIHED = 20.0792
+ 1-4 NB = 14.4241 1-4 EEL = -637.9438 VDWAALS = 2892.3086
+ EELEC = -21400.8445 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.1714
+ Density = 0.9891
+ DV/DL = -44.7309
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15540.2624 EKtot = 3531.7200 EPtot = -19071.9824
+ BOND = 19.3758 ANGLE = 20.6181 DIHED = 20.0792
+ 1-4 NB = 14.4241 1-4 EEL = -637.9438 VDWAALS = 2892.3086
+ EELEC = -21400.8445 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.1714
+ Density = 0.9891
+ DV/DL = -44.7309
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 306.38 PRESS = 0.0
+ Etot = -15407.3139 EKtot = 3635.3010 EPtot = -19042.6150
+ BOND = 11.8278 ANGLE = 24.2271 DIHED = 18.2050
+ 1-4 NB = 16.0945 1-4 EEL = -636.8739 VDWAALS = 2758.6741
+ EELEC = -21234.7696 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59140.6138
+ Density = 1.0031
+ DV/DL = -48.0586
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 306.38 PRESS = 0.0
+ Etot = -15407.3139 EKtot = 3635.3010 EPtot = -19042.6150
+ BOND = 11.8278 ANGLE = 24.2271 DIHED = 18.2050
+ 1-4 NB = 16.0945 1-4 EEL = -636.8739 VDWAALS = 2758.6741
+ EELEC = -21234.7696 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59140.6138
+ Density = 1.0031
+ DV/DL = -48.0586
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 293.92 PRESS = 0.0
+ Etot = -15565.8360 EKtot = 3487.5730 EPtot = -19053.4090
+ BOND = 16.8692 ANGLE = 22.7667 DIHED = 23.8708
+ 1-4 NB = 16.3114 1-4 EEL = -636.2260 VDWAALS = 2862.9888
+ EELEC = -21359.9899 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59569.9199
+ Density = 0.9959
+ DV/DL = -44.8036
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 293.92 PRESS = 0.0
+ Etot = -15565.8358 EKtot = 3487.5732 EPtot = -19053.4090
+ BOND = 16.8692 ANGLE = 22.7667 DIHED = 23.8708
+ 1-4 NB = 16.3114 1-4 EEL = -636.2260 VDWAALS = 2862.9888
+ EELEC = -21359.9899 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59569.9199
+ Density = 0.9959
+ DV/DL = -44.8036
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 296.23 PRESS = 0.0
+ Etot = -15660.7511 EKtot = 3514.8906 EPtot = -19175.6418
+ BOND = 19.1021 ANGLE = 22.2694 DIHED = 27.2757
+ 1-4 NB = 18.0479 1-4 EEL = -640.5253 VDWAALS = 2736.8887
+ EELEC = -21358.7003 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.5582
+ Density = 0.9951
+ DV/DL = -41.7888
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 296.23 PRESS = 0.0
+ Etot = -15660.7511 EKtot = 3514.8906 EPtot = -19175.6418
+ BOND = 19.1021 ANGLE = 22.2694 DIHED = 27.2757
+ 1-4 NB = 18.0479 1-4 EEL = -640.5253 VDWAALS = 2736.8887
+ EELEC = -21358.7003 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.5582
+ Density = 0.9951
+ DV/DL = -41.7888
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 296.91 PRESS = 0.0
+ Etot = -15571.4293 EKtot = 3523.0371 EPtot = -19094.4664
+ BOND = 13.5228 ANGLE = 23.8122 DIHED = 17.8947
+ 1-4 NB = 13.0036 1-4 EEL = -633.8404 VDWAALS = 2772.9092
+ EELEC = -21301.7685 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.7060
+ Density = 0.9852
+ DV/DL = -44.3534
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 296.91 PRESS = 0.0
+ Etot = -15571.4293 EKtot = 3523.0371 EPtot = -19094.4664
+ BOND = 13.5228 ANGLE = 23.8122 DIHED = 17.8947
+ 1-4 NB = 13.0036 1-4 EEL = -633.8404 VDWAALS = 2772.9092
+ EELEC = -21301.7685 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.7060
+ Density = 0.9852
+ DV/DL = -44.3534
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 303.45 PRESS = 0.0
+ Etot = -15429.0733 EKtot = 3600.5940 EPtot = -19029.6673
+ BOND = 22.9742 ANGLE = 24.1990 DIHED = 22.2203
+ 1-4 NB = 16.2309 1-4 EEL = -639.6508 VDWAALS = 2860.6638
+ EELEC = -21336.3047 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.5196
+ Density = 0.9921
+ DV/DL = -45.7753
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 303.45 PRESS = 0.0
+ Etot = -15429.0733 EKtot = 3600.5940 EPtot = -19029.6673
+ BOND = 22.9742 ANGLE = 24.1990 DIHED = 22.2203
+ 1-4 NB = 16.2309 1-4 EEL = -639.6508 VDWAALS = 2860.6638
+ EELEC = -21336.3047 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.5196
+ Density = 0.9921
+ DV/DL = -45.7753
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 305.00 PRESS = 0.0
+ Etot = -15384.1928 EKtot = 3618.9756 EPtot = -19003.1683
+ BOND = 21.7094 ANGLE = 22.1012 DIHED = 18.8505
+ 1-4 NB = 16.2424 1-4 EEL = -647.6403 VDWAALS = 2741.8815
+ EELEC = -21176.3129 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59821.8774
+ Density = 0.9917
+ DV/DL = -50.8632
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 305.00 PRESS = 0.0
+ Etot = -15384.1928 EKtot = 3618.9756 EPtot = -19003.1683
+ BOND = 21.7094 ANGLE = 22.1012 DIHED = 18.8505
+ 1-4 NB = 16.2424 1-4 EEL = -647.6403 VDWAALS = 2741.8815
+ EELEC = -21176.3129 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59821.8774
+ Density = 0.9917
+ DV/DL = -50.8632
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 289.94 PRESS = 0.0
+ Etot = -15753.5134 EKtot = 3440.2778 EPtot = -19193.7913
+ BOND = 19.7615 ANGLE = 24.5008 DIHED = 19.8233
+ 1-4 NB = 13.9146 1-4 EEL = -635.8954 VDWAALS = 2886.7115
+ EELEC = -21522.6075 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59064.8230
+ Density = 1.0044
+ DV/DL = -45.6628
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 289.94 PRESS = 0.0
+ Etot = -15753.5134 EKtot = 3440.2778 EPtot = -19193.7913
+ BOND = 19.7615 ANGLE = 24.5008 DIHED = 19.8233
+ 1-4 NB = 13.9146 1-4 EEL = -635.8954 VDWAALS = 2886.7115
+ EELEC = -21522.6075 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59064.8230
+ Density = 1.0044
+ DV/DL = -45.6628
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 291.64 PRESS = 0.0
+ Etot = -15627.5414 EKtot = 3460.4521 EPtot = -19087.9935
+ BOND = 27.0292 ANGLE = 19.5363 DIHED = 21.2969
+ 1-4 NB = 15.6220 1-4 EEL = -641.7018 VDWAALS = 2853.2181
+ EELEC = -21382.9943 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.4101
+ Density = 0.9932
+ DV/DL = -47.1684
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 291.64 PRESS = 0.0
+ Etot = -15627.5409 EKtot = 3460.4526 EPtot = -19087.9935
+ BOND = 27.0292 ANGLE = 19.5363 DIHED = 21.2969
+ 1-4 NB = 15.6220 1-4 EEL = -641.7018 VDWAALS = 2853.2181
+ EELEC = -21382.9943 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.4101
+ Density = 0.9932
+ DV/DL = -47.1684
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 290.50 PRESS = 0.0
+ Etot = -15542.6868 EKtot = 3446.9814 EPtot = -18989.6683
+ BOND = 22.2823 ANGLE = 21.0184 DIHED = 24.5404
+ 1-4 NB = 13.3105 1-4 EEL = -631.5529 VDWAALS = 2784.4237
+ EELEC = -21223.6907 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59541.0747
+ Density = 0.9963
+ DV/DL = -49.5301
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 290.50 PRESS = 0.0
+ Etot = -15542.6868 EKtot = 3446.9814 EPtot = -18989.6683
+ BOND = 22.2823 ANGLE = 21.0184 DIHED = 24.5404
+ 1-4 NB = 13.3105 1-4 EEL = -631.5529 VDWAALS = 2784.4237
+ EELEC = -21223.6907 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59541.0747
+ Density = 0.9963
+ DV/DL = -49.5301
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 289.99 PRESS = 0.0
+ Etot = -15489.4913 EKtot = 3440.8752 EPtot = -18930.3665
+ BOND = 27.8806 ANGLE = 19.7017 DIHED = 22.8061
+ 1-4 NB = 15.2961 1-4 EEL = -636.6696 VDWAALS = 2741.3207
+ EELEC = -21120.7020 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.6136
+ Density = 0.9827
+ DV/DL = -48.2450
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 289.99 PRESS = 0.0
+ Etot = -15489.4913 EKtot = 3440.8752 EPtot = -18930.3665
+ BOND = 27.8806 ANGLE = 19.7017 DIHED = 22.8061
+ 1-4 NB = 15.2961 1-4 EEL = -636.6696 VDWAALS = 2741.3207
+ EELEC = -21120.7020 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.6136
+ Density = 0.9827
+ DV/DL = -48.2450
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 292.34 PRESS = 0.0
+ Etot = -15651.0856 EKtot = 3468.8079 EPtot = -19119.8934
+ BOND = 30.4058 ANGLE = 25.8938 DIHED = 23.5505
+ 1-4 NB = 17.7658 1-4 EEL = -643.6907 VDWAALS = 2925.3810
+ EELEC = -21499.1996 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60100.1481
+ Density = 0.9871
+ DV/DL = -42.1691
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 292.34 PRESS = 0.0
+ Etot = -15651.0856 EKtot = 3468.8079 EPtot = -19119.8934
+ BOND = 30.4058 ANGLE = 25.8938 DIHED = 23.5505
+ 1-4 NB = 17.7658 1-4 EEL = -643.6907 VDWAALS = 2925.3810
+ EELEC = -21499.1996 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60100.1481
+ Density = 0.9871
+ DV/DL = -42.1691
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 301.69 PRESS = 0.0
+ Etot = -15477.3369 EKtot = 3579.6606 EPtot = -19056.9976
+ BOND = 18.7698 ANGLE = 16.1149 DIHED = 30.5542
+ 1-4 NB = 15.4780 1-4 EEL = -644.8391 VDWAALS = 2819.8535
+ EELEC = -21312.9289 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60149.4204
+ Density = 0.9863
+ DV/DL = -48.3058
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 301.69 PRESS = 0.0
+ Etot = -15477.3369 EKtot = 3579.6606 EPtot = -19056.9976
+ BOND = 18.7698 ANGLE = 16.1149 DIHED = 30.5542
+ 1-4 NB = 15.4780 1-4 EEL = -644.8391 VDWAALS = 2819.8535
+ EELEC = -21312.9289 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60149.4204
+ Density = 0.9863
+ DV/DL = -48.3058
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 287.77 PRESS = 0.0
+ Etot = -15603.4959 EKtot = 3414.5535 EPtot = -19018.0494
+ BOND = 26.3977 ANGLE = 16.3759 DIHED = 21.6218
+ 1-4 NB = 15.6136 1-4 EEL = -641.5535 VDWAALS = 2728.9020
+ EELEC = -21185.4068 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.9685
+ Density = 0.9900
+ DV/DL = -50.3255
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 287.77 PRESS = 0.0
+ Etot = -15603.4961 EKtot = 3414.5532 EPtot = -19018.0494
+ BOND = 26.3977 ANGLE = 16.3759 DIHED = 21.6218
+ 1-4 NB = 15.6136 1-4 EEL = -641.5535 VDWAALS = 2728.9020
+ EELEC = -21185.4068 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.9685
+ Density = 0.9900
+ DV/DL = -50.3255
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 304.03 PRESS = 0.0
+ Etot = -15425.0575 EKtot = 3607.4756 EPtot = -19032.5330
+ BOND = 23.7314 ANGLE = 21.4073 DIHED = 24.4092
+ 1-4 NB = 16.0080 1-4 EEL = -636.7612 VDWAALS = 2820.1337
+ EELEC = -21301.4614 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.5225
+ Density = 0.9920
+ DV/DL = -45.8558
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 304.03 PRESS = 0.0
+ Etot = -15425.0575 EKtot = 3607.4756 EPtot = -19032.5330
+ BOND = 23.7314 ANGLE = 21.4073 DIHED = 24.4092
+ 1-4 NB = 16.0080 1-4 EEL = -636.7612 VDWAALS = 2820.1337
+ EELEC = -21301.4614 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.5225
+ Density = 0.9920
+ DV/DL = -45.8558
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 294.39 PRESS = 0.0
+ Etot = -15517.8841 EKtot = 3493.1331 EPtot = -19011.0172
+ BOND = 19.4829 ANGLE = 26.0320 DIHED = 24.0450
+ 1-4 NB = 15.9838 1-4 EEL = -649.1144 VDWAALS = 2886.0270
+ EELEC = -21333.4736 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59534.2326
+ Density = 0.9965
+ DV/DL = -45.5193
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 294.39 PRESS = 0.0
+ Etot = -15517.8841 EKtot = 3493.1331 EPtot = -19011.0172
+ BOND = 19.4829 ANGLE = 26.0320 DIHED = 24.0450
+ 1-4 NB = 15.9838 1-4 EEL = -649.1144 VDWAALS = 2886.0270
+ EELEC = -21333.4736 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59534.2326
+ Density = 0.9965
+ DV/DL = -45.5193
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 297.93 PRESS = 0.0
+ Etot = -15499.7479 EKtot = 3535.1323 EPtot = -19034.8802
+ BOND = 24.3191 ANGLE = 25.4302 DIHED = 22.5283
+ 1-4 NB = 15.0600 1-4 EEL = -640.9848 VDWAALS = 2737.0842
+ EELEC = -21218.3171 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.9616
+ Density = 0.9891
+ DV/DL = -47.9995
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 297.93 PRESS = 0.0
+ Etot = -15499.7479 EKtot = 3535.1323 EPtot = -19034.8802
+ BOND = 24.3191 ANGLE = 25.4302 DIHED = 22.5283
+ 1-4 NB = 15.0600 1-4 EEL = -640.9848 VDWAALS = 2737.0842
+ EELEC = -21218.3171 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59975.9616
+ Density = 0.9891
+ DV/DL = -47.9995
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 299.21 PRESS = 0.0
+ Etot = -15491.4907 EKtot = 3550.3267 EPtot = -19041.8174
+ BOND = 16.0567 ANGLE = 21.0813 DIHED = 23.9162
+ 1-4 NB = 14.7382 1-4 EEL = -638.4886 VDWAALS = 2813.3582
+ EELEC = -21292.4794 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59742.8471
+ Density = 0.9930
+ DV/DL = -53.8809
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 299.21 PRESS = 0.0
+ Etot = -15491.4907 EKtot = 3550.3267 EPtot = -19041.8174
+ BOND = 16.0567 ANGLE = 21.0813 DIHED = 23.9162
+ 1-4 NB = 14.7382 1-4 EEL = -638.4886 VDWAALS = 2813.3582
+ EELEC = -21292.4794 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59742.8471
+ Density = 0.9930
+ DV/DL = -53.8809
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 293.98 PRESS = 0.0
+ Etot = -15412.1255 EKtot = 3488.1855 EPtot = -18900.3110
+ BOND = 17.5389 ANGLE = 21.5946 DIHED = 26.8640
+ 1-4 NB = 16.0811 1-4 EEL = -642.0363 VDWAALS = 2701.4998
+ EELEC = -21041.8531 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.0808
+ Density = 0.9921
+ DV/DL = -52.4629
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 293.98 PRESS = 0.0
+ Etot = -15412.1255 EKtot = 3488.1855 EPtot = -18900.3110
+ BOND = 17.5389 ANGLE = 21.5946 DIHED = 26.8640
+ 1-4 NB = 16.0811 1-4 EEL = -642.0363 VDWAALS = 2701.4998
+ EELEC = -21041.8531 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.0808
+ Density = 0.9921
+ DV/DL = -52.4629
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 298.10 PRESS = 0.0
+ Etot = -15461.1201 EKtot = 3537.1323 EPtot = -18998.2524
+ BOND = 22.4545 ANGLE = 23.6769 DIHED = 18.6143
+ 1-4 NB = 14.8159 1-4 EEL = -642.9511 VDWAALS = 2789.8494
+ EELEC = -21224.7123 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.5026
+ Density = 0.9918
+ DV/DL = -45.3479
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 298.10 PRESS = 0.0
+ Etot = -15461.1201 EKtot = 3537.1323 EPtot = -18998.2524
+ BOND = 22.4545 ANGLE = 23.6769 DIHED = 18.6143
+ 1-4 NB = 14.8159 1-4 EEL = -642.9511 VDWAALS = 2789.8494
+ EELEC = -21224.7123 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.5026
+ Density = 0.9918
+ DV/DL = -45.3479
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 293.37 PRESS = 0.0
+ Etot = -15470.8763 EKtot = 3481.0464 EPtot = -18951.9226
+ BOND = 19.1082 ANGLE = 23.0158 DIHED = 25.1599
+ 1-4 NB = 15.5406 1-4 EEL = -643.5258 VDWAALS = 2872.0544
+ EELEC = -21263.2757 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.8784
+ Density = 0.9893
+ DV/DL = -52.6720
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 293.37 PRESS = 0.0
+ Etot = -15470.8763 EKtot = 3481.0464 EPtot = -18951.9226
+ BOND = 19.1082 ANGLE = 23.0158 DIHED = 25.1599
+ 1-4 NB = 15.5406 1-4 EEL = -643.5258 VDWAALS = 2872.0544
+ EELEC = -21263.2757 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.8784
+ Density = 0.9893
+ DV/DL = -52.6720
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 291.17 PRESS = 0.0
+ Etot = -15569.8260 EKtot = 3454.8667 EPtot = -19024.6927
+ BOND = 26.0267 ANGLE = 19.9190 DIHED = 21.8909
+ 1-4 NB = 15.4337 1-4 EEL = -638.9142 VDWAALS = 2709.8230
+ EELEC = -21178.8718 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.4841
+ Density = 0.9856
+ DV/DL = -44.4830
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 291.17 PRESS = 0.0
+ Etot = -15569.8260 EKtot = 3454.8667 EPtot = -19024.6927
+ BOND = 26.0267 ANGLE = 19.9190 DIHED = 21.8909
+ 1-4 NB = 15.4337 1-4 EEL = -638.9142 VDWAALS = 2709.8230
+ EELEC = -21178.8718 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.4841
+ Density = 0.9856
+ DV/DL = -44.4830
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 298.70 PRESS = 0.0
+ Etot = -15447.3882 EKtot = 3544.2261 EPtot = -18991.6142
+ BOND = 23.0077 ANGLE = 23.6685 DIHED = 28.2095
+ 1-4 NB = 17.8495 1-4 EEL = -642.2627 VDWAALS = 2785.8573
+ EELEC = -21227.9441 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.1465
+ Density = 0.9895
+ DV/DL = -47.2752
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 298.70 PRESS = 0.0
+ Etot = -15447.3882 EKtot = 3544.2261 EPtot = -18991.6142
+ BOND = 23.0077 ANGLE = 23.6685 DIHED = 28.2095
+ 1-4 NB = 17.8495 1-4 EEL = -642.2627 VDWAALS = 2785.8573
+ EELEC = -21227.9441 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.1465
+ Density = 0.9895
+ DV/DL = -47.2752
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 296.06 PRESS = 0.0
+ Etot = -15453.2616 EKtot = 3512.8606 EPtot = -18966.1222
+ BOND = 24.9632 ANGLE = 15.2637 DIHED = 23.0285
+ 1-4 NB = 14.0679 1-4 EEL = -637.6648 VDWAALS = 2696.1530
+ EELEC = -21101.9337 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.3915
+ Density = 0.9880
+ DV/DL = -44.5840
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 296.06 PRESS = 0.0
+ Etot = -15453.2616 EKtot = 3512.8606 EPtot = -18966.1222
+ BOND = 24.9632 ANGLE = 15.2637 DIHED = 23.0285
+ 1-4 NB = 14.0679 1-4 EEL = -637.6648 VDWAALS = 2696.1530
+ EELEC = -21101.9337 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.3915
+ Density = 0.9880
+ DV/DL = -44.5840
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 296.27 PRESS = 0.0
+ Etot = -15482.2749 EKtot = 3515.3967 EPtot = -18997.6716
+ BOND = 22.1534 ANGLE = 16.2529 DIHED = 22.0303
+ 1-4 NB = 15.7259 1-4 EEL = -646.7398 VDWAALS = 2810.4714
+ EELEC = -21237.5657 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.8940
+ Density = 0.9857
+ DV/DL = -43.2340
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 296.27 PRESS = 0.0
+ Etot = -15482.2751 EKtot = 3515.3965 EPtot = -18997.6716
+ BOND = 22.1534 ANGLE = 16.2529 DIHED = 22.0303
+ 1-4 NB = 15.7259 1-4 EEL = -646.7398 VDWAALS = 2810.4714
+ EELEC = -21237.5657 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.8940
+ Density = 0.9857
+ DV/DL = -43.2340
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 297.00 PRESS = 0.0
+ Etot = -15508.0643 EKtot = 3524.0632 EPtot = -19032.1276
+ BOND = 23.1647 ANGLE = 21.8039 DIHED = 23.8207
+ 1-4 NB = 15.0328 1-4 EEL = -643.7885 VDWAALS = 2864.0051
+ EELEC = -21336.1662 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59565.3715
+ Density = 0.9959
+ DV/DL = -47.0093
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 297.00 PRESS = 0.0
+ Etot = -15508.0643 EKtot = 3524.0632 EPtot = -19032.1276
+ BOND = 23.1647 ANGLE = 21.8039 DIHED = 23.8207
+ 1-4 NB = 15.0328 1-4 EEL = -643.7885 VDWAALS = 2864.0051
+ EELEC = -21336.1662 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59565.3715
+ Density = 0.9959
+ DV/DL = -47.0093
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 300.71 PRESS = 0.0
+ Etot = -15433.4118 EKtot = 3568.1091 EPtot = -19001.5209
+ BOND = 19.2246 ANGLE = 26.0311 DIHED = 27.9615
+ 1-4 NB = 13.7890 1-4 EEL = -639.2341 VDWAALS = 2827.2701
+ EELEC = -21276.5631 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.5155
+ Density = 0.9885
+ DV/DL = -50.4106
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 300.71 PRESS = 0.0
+ Etot = -15433.4118 EKtot = 3568.1091 EPtot = -19001.5209
+ BOND = 19.2246 ANGLE = 26.0311 DIHED = 27.9615
+ 1-4 NB = 13.7890 1-4 EEL = -639.2341 VDWAALS = 2827.2701
+ EELEC = -21276.5631 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.5155
+ Density = 0.9885
+ DV/DL = -50.4106
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 298.88 PRESS = 0.0
+ Etot = -15462.2603 EKtot = 3546.3857 EPtot = -19008.6461
+ BOND = 20.8247 ANGLE = 30.0718 DIHED = 26.3907
+ 1-4 NB = 15.6744 1-4 EEL = -639.9686 VDWAALS = 2816.6482
+ EELEC = -21278.2873 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.0937
+ Density = 0.9845
+ DV/DL = -48.8231
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 298.88 PRESS = 0.0
+ Etot = -15462.2603 EKtot = 3546.3857 EPtot = -19008.6461
+ BOND = 20.8247 ANGLE = 30.0718 DIHED = 26.3907
+ 1-4 NB = 15.6744 1-4 EEL = -639.9686 VDWAALS = 2816.6482
+ EELEC = -21278.2873 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.0937
+ Density = 0.9845
+ DV/DL = -48.8231
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 294.24 PRESS = 0.0
+ Etot = -15578.3524 EKtot = 3491.3699 EPtot = -19069.7223
+ BOND = 21.3590 ANGLE = 23.0572 DIHED = 25.7127
+ 1-4 NB = 13.7523 1-4 EEL = -632.7604 VDWAALS = 2885.3018
+ EELEC = -21406.1449 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.0961
+ Density = 0.9807
+ DV/DL = -49.9503
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 294.24 PRESS = 0.0
+ Etot = -15578.3524 EKtot = 3491.3699 EPtot = -19069.7223
+ BOND = 21.3590 ANGLE = 23.0572 DIHED = 25.7127
+ 1-4 NB = 13.7523 1-4 EEL = -632.7604 VDWAALS = 2885.3018
+ EELEC = -21406.1449 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.0961
+ Density = 0.9807
+ DV/DL = -49.9503
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 304.29 PRESS = 0.0
+ Etot = -15355.9533 EKtot = 3610.6128 EPtot = -18966.5661
+ BOND = 17.1904 ANGLE = 30.3182 DIHED = 16.4201
+ 1-4 NB = 17.7858 1-4 EEL = -640.5800 VDWAALS = 2838.5798
+ EELEC = -21246.2805 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.1742
+ Density = 0.9831
+ DV/DL = -54.7159
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 304.29 PRESS = 0.0
+ Etot = -15355.9533 EKtot = 3610.6128 EPtot = -18966.5661
+ BOND = 17.1904 ANGLE = 30.3182 DIHED = 16.4201
+ 1-4 NB = 17.7858 1-4 EEL = -640.5800 VDWAALS = 2838.5798
+ EELEC = -21246.2805 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.1742
+ Density = 0.9831
+ DV/DL = -54.7159
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 297.89 PRESS = 0.0
+ Etot = -15445.2400 EKtot = 3534.6279 EPtot = -18979.8680
+ BOND = 21.0797 ANGLE = 20.4310 DIHED = 22.2805
+ 1-4 NB = 15.3513 1-4 EEL = -640.3351 VDWAALS = 2994.9482
+ EELEC = -21413.6235 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.0659
+ Density = 0.9835
+ DV/DL = -53.8052
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 297.89 PRESS = 0.0
+ Etot = -15445.2400 EKtot = 3534.6279 EPtot = -18979.8680
+ BOND = 21.0797 ANGLE = 20.4310 DIHED = 22.2805
+ 1-4 NB = 15.3513 1-4 EEL = -640.3351 VDWAALS = 2994.9482
+ EELEC = -21413.6235 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.0659
+ Density = 0.9835
+ DV/DL = -53.8052
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 299.05 PRESS = 0.0
+ Etot = -15476.2096 EKtot = 3548.3433 EPtot = -19024.5529
+ BOND = 23.9282 ANGLE = 27.8936 DIHED = 20.2985
+ 1-4 NB = 16.7529 1-4 EEL = -646.1131 VDWAALS = 2857.6377
+ EELEC = -21324.9506 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.8667
+ Density = 0.9869
+ DV/DL = -48.9856
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 299.05 PRESS = 0.0
+ Etot = -15476.2096 EKtot = 3548.3433 EPtot = -19024.5529
+ BOND = 23.9282 ANGLE = 27.8936 DIHED = 20.2985
+ 1-4 NB = 16.7529 1-4 EEL = -646.1131 VDWAALS = 2857.6377
+ EELEC = -21324.9506 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.8667
+ Density = 0.9869
+ DV/DL = -48.9856
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 305.81 PRESS = 0.0
+ Etot = -15425.8586 EKtot = 3628.6079 EPtot = -19054.4665
+ BOND = 20.9933 ANGLE = 18.2338 DIHED = 16.1709
+ 1-4 NB = 15.5241 1-4 EEL = -639.9848 VDWAALS = 2803.6174
+ EELEC = -21289.0212 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.4438
+ Density = 0.9857
+ DV/DL = -51.2136
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 305.81 PRESS = 0.0
+ Etot = -15425.8584 EKtot = 3628.6082 EPtot = -19054.4665
+ BOND = 20.9933 ANGLE = 18.2338 DIHED = 16.1709
+ 1-4 NB = 15.5241 1-4 EEL = -639.9848 VDWAALS = 2803.6174
+ EELEC = -21289.0212 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.4438
+ Density = 0.9857
+ DV/DL = -51.2136
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 303.89 PRESS = 0.0
+ Etot = -15357.9452 EKtot = 3605.8164 EPtot = -18963.7616
+ BOND = 20.9041 ANGLE = 21.5241 DIHED = 21.1454
+ 1-4 NB = 15.3535 1-4 EEL = -641.3079 VDWAALS = 2794.3553
+ EELEC = -21195.7362 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60408.6285
+ Density = 0.9820
+ DV/DL = -48.8872
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 303.89 PRESS = 0.0
+ Etot = -15357.9452 EKtot = 3605.8164 EPtot = -18963.7616
+ BOND = 20.9041 ANGLE = 21.5241 DIHED = 21.1454
+ 1-4 NB = 15.3535 1-4 EEL = -641.3079 VDWAALS = 2794.3553
+ EELEC = -21195.7362 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60408.6285
+ Density = 0.9820
+ DV/DL = -48.8872
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 297.73 PRESS = 0.0
+ Etot = -15394.7353 EKtot = 3532.7749 EPtot = -18927.5102
+ BOND = 22.0938 ANGLE = 24.2337 DIHED = 30.6081
+ 1-4 NB = 14.9710 1-4 EEL = -645.7030 VDWAALS = 2729.8281
+ EELEC = -21103.5420 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.4718
+ Density = 0.9862
+ DV/DL = -49.4267
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 297.73 PRESS = 0.0
+ Etot = -15394.7353 EKtot = 3532.7749 EPtot = -18927.5102
+ BOND = 22.0938 ANGLE = 24.2337 DIHED = 30.6081
+ 1-4 NB = 14.9710 1-4 EEL = -645.7030 VDWAALS = 2729.8281
+ EELEC = -21103.5420 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.4718
+ Density = 0.9862
+ DV/DL = -49.4267
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 301.67 PRESS = 0.0
+ Etot = -15315.8214 EKtot = 3579.4214 EPtot = -18895.2428
+ BOND = 28.3822 ANGLE = 24.6626 DIHED = 26.9439
+ 1-4 NB = 15.5556 1-4 EEL = -645.2965 VDWAALS = 2741.4211
+ EELEC = -21086.9118 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.5278
+ Density = 0.9873
+ DV/DL = -48.5784
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 301.67 PRESS = 0.0
+ Etot = -15315.8214 EKtot = 3579.4214 EPtot = -18895.2428
+ BOND = 28.3822 ANGLE = 24.6626 DIHED = 26.9439
+ 1-4 NB = 15.5556 1-4 EEL = -645.2965 VDWAALS = 2741.4211
+ EELEC = -21086.9118 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.5278
+ Density = 0.9873
+ DV/DL = -48.5784
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.19 PRESS = 0.0
+ Etot = -15507.4516 EKtot = 3526.2914 EPtot = -19033.7430
+ BOND = 21.8517 ANGLE = 23.7045 DIHED = 23.4308
+ 1-4 NB = 15.5689 1-4 EEL = -640.4464 VDWAALS = 2784.9614
+ EELEC = -21262.8139 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59908.8297
+ Density = 0.9903
+ DV/DL = -48.5833
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 4.01 PRESS = 0.0
+ Etot = 91.6789 EKtot = 47.6251 EPtot = 72.4550
+ BOND = 4.1753 ANGLE = 3.8280 DIHED = 4.0862
+ 1-4 NB = 1.4912 1-4 EEL = 4.3765 VDWAALS = 69.2456
+ EELEC = 113.0978 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 391.2090
+ Density = 0.0065
+ DV/DL = 3.6620
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.19 PRESS = 0.0
+ Etot = -15507.4516 EKtot = 3526.2914 EPtot = -19033.7430
+ BOND = 21.8517 ANGLE = 23.7045 DIHED = 23.4308
+ 1-4 NB = 15.5689 1-4 EEL = -640.4464 VDWAALS = 2784.9614
+ EELEC = -21262.8139 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59908.8297
+ Density = 0.9903
+ DV/DL = -48.5833
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 4.01 PRESS = 0.0
+ Etot = 91.6789 EKtot = 47.6251 EPtot = 72.4550
+ BOND = 4.1753 ANGLE = 3.8280 DIHED = 4.0862
+ 1-4 NB = 1.4912 1-4 EEL = 4.3765 VDWAALS = 69.2456
+ EELEC = 113.0978 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 391.2090
+ Density = 0.0065
+ DV/DL = 3.6620
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 4.01 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -48.0977
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -48.0977
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 300.50 PRESS = 0.0
+ Etot = -15546.0068 EKtot = 3565.6443 EPtot = -19111.6511
+ BOND = 22.9814 ANGLE = 28.9393 DIHED = 29.8784
+ 1-4 NB = 15.9565 1-4 EEL = -639.7799 VDWAALS = 2797.4872
+ EELEC = -21367.1140 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60406.3275
+ Density = 0.9821
+ DV/DL = -50.9992
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 300.50 PRESS = 0.0
+ Etot = -15546.0068 EKtot = 3565.6443 EPtot = -19111.6511
+ BOND = 22.9814 ANGLE = 28.9393 DIHED = 29.8784
+ 1-4 NB = 15.9565 1-4 EEL = -639.7799 VDWAALS = 2797.4872
+ EELEC = -21367.1140 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60406.3275
+ Density = 0.9821
+ DV/DL = -50.9992
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 290.57 PRESS = 0.0
+ Etot = -15518.2155 EKtot = 3447.7546 EPtot = -18965.9701
+ BOND = 21.9773 ANGLE = 23.5095 DIHED = 29.6664
+ 1-4 NB = 14.5964 1-4 EEL = -641.4276 VDWAALS = 2738.0434
+ EELEC = -21152.3356 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60648.3336
+ Density = 0.9782
+ DV/DL = -48.5823
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 290.57 PRESS = 0.0
+ Etot = -15518.2155 EKtot = 3447.7546 EPtot = -18965.9701
+ BOND = 21.9773 ANGLE = 23.5095 DIHED = 29.6664
+ 1-4 NB = 14.5964 1-4 EEL = -641.4276 VDWAALS = 2738.0434
+ EELEC = -21152.3356 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60648.3336
+ Density = 0.9782
+ DV/DL = -48.5823
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 307.37 PRESS = 0.0
+ Etot = -15421.6676 EKtot = 3647.1572 EPtot = -19068.8249
+ BOND = 15.3283 ANGLE = 20.3739 DIHED = 23.3244
+ 1-4 NB = 13.3585 1-4 EEL = -635.9637 VDWAALS = 2732.0924
+ EELEC = -21237.3387 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60611.1562
+ Density = 0.9788
+ DV/DL = -47.5441
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 307.37 PRESS = 0.0
+ Etot = -15421.6676 EKtot = 3647.1572 EPtot = -19068.8249
+ BOND = 15.3283 ANGLE = 20.3739 DIHED = 23.3244
+ 1-4 NB = 13.3585 1-4 EEL = -635.9637 VDWAALS = 2732.0924
+ EELEC = -21237.3387 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60611.1562
+ Density = 0.9788
+ DV/DL = -47.5441
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 298.88 PRESS = 0.0
+ Etot = -15507.6937 EKtot = 3546.4131 EPtot = -19054.1068
+ BOND = 18.4063 ANGLE = 22.2817 DIHED = 12.5968
+ 1-4 NB = 14.5964 1-4 EEL = -637.3556 VDWAALS = 2761.6700
+ EELEC = -21246.3025 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60593.0685
+ Density = 0.9790
+ DV/DL = -53.5643
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 298.88 PRESS = 0.0
+ Etot = -15507.6937 EKtot = 3546.4131 EPtot = -19054.1068
+ BOND = 18.4063 ANGLE = 22.2817 DIHED = 12.5968
+ 1-4 NB = 14.5964 1-4 EEL = -637.3556 VDWAALS = 2761.6700
+ EELEC = -21246.3025 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60593.0685
+ Density = 0.9790
+ DV/DL = -53.5643
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 294.19 PRESS = 0.0
+ Etot = -15640.4117 EKtot = 3490.6812 EPtot = -19131.0928
+ BOND = 23.7638 ANGLE = 22.2251 DIHED = 28.9364
+ 1-4 NB = 14.0871 1-4 EEL = -636.3135 VDWAALS = 2829.4546
+ EELEC = -21413.2463 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60178.7461
+ Density = 0.9858
+ DV/DL = -43.8732
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 294.19 PRESS = 0.0
+ Etot = -15640.4117 EKtot = 3490.6812 EPtot = -19131.0928
+ BOND = 23.7638 ANGLE = 22.2251 DIHED = 28.9364
+ 1-4 NB = 14.0871 1-4 EEL = -636.3135 VDWAALS = 2829.4546
+ EELEC = -21413.2463 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60178.7461
+ Density = 0.9858
+ DV/DL = -43.8732
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 290.53 PRESS = 0.0
+ Etot = -15604.4244 EKtot = 3447.2539 EPtot = -19051.6784
+ BOND = 17.2966 ANGLE = 25.7652 DIHED = 13.8892
+ 1-4 NB = 16.2056 1-4 EEL = -636.5568 VDWAALS = 2727.6246
+ EELEC = -21215.9027 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60593.9777
+ Density = 0.9790
+ DV/DL = -48.9145
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 290.53 PRESS = 0.0
+ Etot = -15604.4244 EKtot = 3447.2539 EPtot = -19051.6784
+ BOND = 17.2966 ANGLE = 25.7652 DIHED = 13.8892
+ 1-4 NB = 16.2056 1-4 EEL = -636.5568 VDWAALS = 2727.6246
+ EELEC = -21215.9027 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60593.9777
+ Density = 0.9790
+ DV/DL = -48.9145
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 298.52 PRESS = 0.0
+ Etot = -15450.6952 EKtot = 3542.0994 EPtot = -18992.7946
+ BOND = 21.7096 ANGLE = 26.3294 DIHED = 26.1457
+ 1-4 NB = 16.0267 1-4 EEL = -638.8776 VDWAALS = 2667.0695
+ EELEC = -21111.1979 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.7038
+ Density = 0.9907
+ DV/DL = -50.2636
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 298.52 PRESS = 0.0
+ Etot = -15450.6952 EKtot = 3542.0994 EPtot = -18992.7946
+ BOND = 21.7096 ANGLE = 26.3294 DIHED = 26.1457
+ 1-4 NB = 16.0267 1-4 EEL = -638.8776 VDWAALS = 2667.0695
+ EELEC = -21111.1979 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.7038
+ Density = 0.9907
+ DV/DL = -50.2636
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 298.74 PRESS = 0.0
+ Etot = -15457.1950 EKtot = 3544.7202 EPtot = -19001.9152
+ BOND = 23.8927 ANGLE = 36.1079 DIHED = 20.4205
+ 1-4 NB = 14.2081 1-4 EEL = -642.6472 VDWAALS = 2760.3591
+ EELEC = -21214.2563 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60363.6698
+ Density = 0.9828
+ DV/DL = -53.8941
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 298.74 PRESS = 0.0
+ Etot = -15457.1950 EKtot = 3544.7202 EPtot = -19001.9152
+ BOND = 23.8927 ANGLE = 36.1079 DIHED = 20.4205
+ 1-4 NB = 14.2081 1-4 EEL = -642.6472 VDWAALS = 2760.3591
+ EELEC = -21214.2563 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60363.6698
+ Density = 0.9828
+ DV/DL = -53.8941
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 295.18 PRESS = 0.0
+ Etot = -15451.9748 EKtot = 3502.5139 EPtot = -18954.4887
+ BOND = 27.7643 ANGLE = 27.9312 DIHED = 18.7641
+ 1-4 NB = 15.2992 1-4 EEL = -644.0295 VDWAALS = 2849.3855
+ EELEC = -21249.6035 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59762.2601
+ Density = 0.9927
+ DV/DL = -50.6971
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 295.18 PRESS = 0.0
+ Etot = -15451.9748 EKtot = 3502.5139 EPtot = -18954.4887
+ BOND = 27.7643 ANGLE = 27.9312 DIHED = 18.7641
+ 1-4 NB = 15.2992 1-4 EEL = -644.0295 VDWAALS = 2849.3855
+ EELEC = -21249.6035 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59762.2601
+ Density = 0.9927
+ DV/DL = -50.6971
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 296.61 PRESS = 0.0
+ Etot = -15425.3656 EKtot = 3519.4431 EPtot = -18944.8087
+ BOND = 19.9561 ANGLE = 24.2039 DIHED = 18.7506
+ 1-4 NB = 15.3256 1-4 EEL = -641.1197 VDWAALS = 2734.2599
+ EELEC = -21116.1852 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.4504
+ Density = 0.9893
+ DV/DL = -45.2247
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 296.61 PRESS = 0.0
+ Etot = -15425.3656 EKtot = 3519.4431 EPtot = -18944.8087
+ BOND = 19.9561 ANGLE = 24.2039 DIHED = 18.7506
+ 1-4 NB = 15.3256 1-4 EEL = -641.1197 VDWAALS = 2734.2599
+ EELEC = -21116.1852 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.4504
+ Density = 0.9893
+ DV/DL = -45.2247
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 293.89 PRESS = 0.0
+ Etot = -15507.7529 EKtot = 3487.1130 EPtot = -18994.8659
+ BOND = 22.7155 ANGLE = 20.2714 DIHED = 18.7666
+ 1-4 NB = 16.5968 1-4 EEL = -638.4319 VDWAALS = 2713.0872
+ EELEC = -21147.8715 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59750.2372
+ Density = 0.9929
+ DV/DL = -47.5911
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 293.89 PRESS = 0.0
+ Etot = -15507.7529 EKtot = 3487.1130 EPtot = -18994.8659
+ BOND = 22.7155 ANGLE = 20.2714 DIHED = 18.7666
+ 1-4 NB = 16.5968 1-4 EEL = -638.4319 VDWAALS = 2713.0872
+ EELEC = -21147.8715 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59750.2372
+ Density = 0.9929
+ DV/DL = -47.5911
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 300.53 PRESS = 0.0
+ Etot = -15466.6740 EKtot = 3565.9465 EPtot = -19032.6206
+ BOND = 25.4239 ANGLE = 23.7569 DIHED = 20.5786
+ 1-4 NB = 14.8186 1-4 EEL = -634.1581 VDWAALS = 2905.5139
+ EELEC = -21388.5544 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.2716
+ Density = 0.9946
+ DV/DL = -44.8815
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 300.53 PRESS = 0.0
+ Etot = -15466.6740 EKtot = 3565.9465 EPtot = -19032.6206
+ BOND = 25.4239 ANGLE = 23.7569 DIHED = 20.5786
+ 1-4 NB = 14.8186 1-4 EEL = -634.1581 VDWAALS = 2905.5139
+ EELEC = -21388.5544 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.2716
+ Density = 0.9946
+ DV/DL = -44.8815
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 295.09 PRESS = 0.0
+ Etot = -15476.1278 EKtot = 3501.4536 EPtot = -18977.5814
+ BOND = 23.5209 ANGLE = 17.8671 DIHED = 26.0339
+ 1-4 NB = 14.5449 1-4 EEL = -641.3860 VDWAALS = 2810.2127
+ EELEC = -21228.3750 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.8740
+ Density = 0.9835
+ DV/DL = -49.2810
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 295.09 PRESS = 0.0
+ Etot = -15476.1278 EKtot = 3501.4536 EPtot = -18977.5814
+ BOND = 23.5209 ANGLE = 17.8671 DIHED = 26.0339
+ 1-4 NB = 14.5449 1-4 EEL = -641.3860 VDWAALS = 2810.2127
+ EELEC = -21228.3750 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.8740
+ Density = 0.9835
+ DV/DL = -49.2810
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 292.01 PRESS = 0.0
+ Etot = -15520.5773 EKtot = 3464.8323 EPtot = -18985.4096
+ BOND = 19.0063 ANGLE = 20.1300 DIHED = 25.8311
+ 1-4 NB = 18.3894 1-4 EEL = -641.7776 VDWAALS = 2808.9930
+ EELEC = -21235.9818 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.9668
+ Density = 0.9877
+ DV/DL = -62.2332
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 292.01 PRESS = 0.0
+ Etot = -15520.5773 EKtot = 3464.8323 EPtot = -18985.4096
+ BOND = 19.0063 ANGLE = 20.1300 DIHED = 25.8311
+ 1-4 NB = 18.3894 1-4 EEL = -641.7776 VDWAALS = 2808.9930
+ EELEC = -21235.9818 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.9668
+ Density = 0.9877
+ DV/DL = -62.2332
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 292.93 PRESS = 0.0
+ Etot = -15554.5333 EKtot = 3475.8035 EPtot = -19030.3367
+ BOND = 19.6313 ANGLE = 23.8937 DIHED = 19.9231
+ 1-4 NB = 17.9019 1-4 EEL = -639.6091 VDWAALS = 2874.1008
+ EELEC = -21346.1783 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.8429
+ Density = 0.9911
+ DV/DL = -53.6182
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 292.93 PRESS = 0.0
+ Etot = -15554.5333 EKtot = 3475.8035 EPtot = -19030.3367
+ BOND = 19.6313 ANGLE = 23.8937 DIHED = 19.9231
+ 1-4 NB = 17.9019 1-4 EEL = -639.6091 VDWAALS = 2874.1008
+ EELEC = -21346.1783 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.8429
+ Density = 0.9911
+ DV/DL = -53.6182
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 294.77 PRESS = 0.0
+ Etot = -15511.9318 EKtot = 3497.6528 EPtot = -19009.5846
+ BOND = 24.3321 ANGLE = 18.0904 DIHED = 27.5274
+ 1-4 NB = 15.6818 1-4 EEL = -642.8050 VDWAALS = 2893.2067
+ EELEC = -21345.6181 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.3113
+ Density = 0.9885
+ DV/DL = -45.2673
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 294.77 PRESS = 0.0
+ Etot = -15511.9318 EKtot = 3497.6528 EPtot = -19009.5846
+ BOND = 24.3321 ANGLE = 18.0904 DIHED = 27.5274
+ 1-4 NB = 15.6818 1-4 EEL = -642.8050 VDWAALS = 2893.2067
+ EELEC = -21345.6181 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.3113
+ Density = 0.9885
+ DV/DL = -45.2673
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 300.08 PRESS = 0.0
+ Etot = -15434.3737 EKtot = 3560.5771 EPtot = -18994.9508
+ BOND = 17.8141 ANGLE = 23.4543 DIHED = 28.7945
+ 1-4 NB = 16.6210 1-4 EEL = -638.6434 VDWAALS = 2805.2006
+ EELEC = -21248.1919 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60778.0601
+ Density = 0.9761
+ DV/DL = -47.4675
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 300.08 PRESS = 0.0
+ Etot = -15434.3737 EKtot = 3560.5771 EPtot = -18994.9508
+ BOND = 17.8141 ANGLE = 23.4543 DIHED = 28.7945
+ 1-4 NB = 16.6210 1-4 EEL = -638.6434 VDWAALS = 2805.2006
+ EELEC = -21248.1919 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60778.0601
+ Density = 0.9761
+ DV/DL = -47.4675
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 301.48 PRESS = 0.0
+ Etot = -15177.3100 EKtot = 3577.1890 EPtot = -18754.4990
+ BOND = 13.6739 ANGLE = 29.7537 DIHED = 22.3639
+ 1-4 NB = 13.3089 1-4 EEL = -637.0558 VDWAALS = 2704.0522
+ EELEC = -20900.5958 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60958.8260
+ Density = 0.9732
+ DV/DL = -39.1411
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 301.48 PRESS = 0.0
+ Etot = -15177.3100 EKtot = 3577.1890 EPtot = -18754.4990
+ BOND = 13.6739 ANGLE = 29.7537 DIHED = 22.3639
+ 1-4 NB = 13.3089 1-4 EEL = -637.0558 VDWAALS = 2704.0522
+ EELEC = -20900.5958 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60958.8260
+ Density = 0.9732
+ DV/DL = -39.1411
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15559.3724 EKtot = 3531.8020 EPtot = -19091.1744
+ BOND = 22.1087 ANGLE = 38.1618 DIHED = 18.0524
+ 1-4 NB = 16.6831 1-4 EEL = -647.5665 VDWAALS = 2784.1025
+ EELEC = -21322.7165 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.5145
+ Density = 0.9911
+ DV/DL = -54.5029
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15559.3724 EKtot = 3531.8020 EPtot = -19091.1744
+ BOND = 22.1087 ANGLE = 38.1618 DIHED = 18.0524
+ 1-4 NB = 16.6831 1-4 EEL = -647.5665 VDWAALS = 2784.1025
+ EELEC = -21322.7165 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.5145
+ Density = 0.9911
+ DV/DL = -54.5029
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 294.80 PRESS = 0.0
+ Etot = -15619.5005 EKtot = 3497.8992 EPtot = -19117.3997
+ BOND = 17.6223 ANGLE = 25.7174 DIHED = 18.3102
+ 1-4 NB = 15.4200 1-4 EEL = -635.7364 VDWAALS = 2875.5502
+ EELEC = -21434.2834 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59488.4053
+ Density = 0.9972
+ DV/DL = -55.0536
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 294.80 PRESS = 0.0
+ Etot = -15619.5005 EKtot = 3497.8992 EPtot = -19117.3997
+ BOND = 17.6223 ANGLE = 25.7174 DIHED = 18.3102
+ 1-4 NB = 15.4200 1-4 EEL = -635.7364 VDWAALS = 2875.5502
+ EELEC = -21434.2834 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59488.4053
+ Density = 0.9972
+ DV/DL = -55.0536
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 294.80 PRESS = 0.0
+ Etot = -15540.4854 EKtot = 3497.9724 EPtot = -19038.4578
+ BOND = 23.6094 ANGLE = 23.0684 DIHED = 15.0983
+ 1-4 NB = 13.9061 1-4 EEL = -635.0667 VDWAALS = 2765.0490
+ EELEC = -21244.1222 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59407.5941
+ Density = 0.9986
+ DV/DL = -51.7793
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 294.80 PRESS = 0.0
+ Etot = -15540.4854 EKtot = 3497.9724 EPtot = -19038.4578
+ BOND = 23.6094 ANGLE = 23.0684 DIHED = 15.0983
+ 1-4 NB = 13.9061 1-4 EEL = -635.0667 VDWAALS = 2765.0490
+ EELEC = -21244.1222 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59407.5941
+ Density = 0.9986
+ DV/DL = -51.7793
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 296.27 PRESS = 0.0
+ Etot = -15524.3680 EKtot = 3515.3760 EPtot = -19039.7440
+ BOND = 26.2158 ANGLE = 24.7094 DIHED = 15.6671
+ 1-4 NB = 15.3610 1-4 EEL = -650.5387 VDWAALS = 2803.6420
+ EELEC = -21274.8005 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.6919
+ Density = 0.9885
+ DV/DL = -51.3805
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 296.27 PRESS = 0.0
+ Etot = -15524.3680 EKtot = 3515.3760 EPtot = -19039.7440
+ BOND = 26.2158 ANGLE = 24.7094 DIHED = 15.6671
+ 1-4 NB = 15.3610 1-4 EEL = -650.5387 VDWAALS = 2803.6420
+ EELEC = -21274.8005 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.6919
+ Density = 0.9885
+ DV/DL = -51.3805
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 299.58 PRESS = 0.0
+ Etot = -15486.4195 EKtot = 3554.6294 EPtot = -19041.0489
+ BOND = 21.2531 ANGLE = 25.8799 DIHED = 25.3493
+ 1-4 NB = 15.4979 1-4 EEL = -644.5767 VDWAALS = 2756.2657
+ EELEC = -21240.7181 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59163.8898
+ Density = 1.0027
+ DV/DL = -48.4104
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 299.58 PRESS = 0.0
+ Etot = -15486.4195 EKtot = 3554.6294 EPtot = -19041.0489
+ BOND = 21.2531 ANGLE = 25.8799 DIHED = 25.3493
+ 1-4 NB = 15.4979 1-4 EEL = -644.5767 VDWAALS = 2756.2657
+ EELEC = -21240.7181 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59163.8898
+ Density = 1.0027
+ DV/DL = -48.4104
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 302.64 PRESS = 0.0
+ Etot = -15478.2733 EKtot = 3590.9355 EPtot = -19069.2088
+ BOND = 20.2570 ANGLE = 23.1248 DIHED = 23.6441
+ 1-4 NB = 16.5986 1-4 EEL = -640.6392 VDWAALS = 2788.1634
+ EELEC = -21300.3575 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.1626
+ Density = 0.9862
+ DV/DL = -51.4769
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 302.64 PRESS = 0.0
+ Etot = -15478.2733 EKtot = 3590.9355 EPtot = -19069.2088
+ BOND = 20.2570 ANGLE = 23.1248 DIHED = 23.6441
+ 1-4 NB = 16.5986 1-4 EEL = -640.6392 VDWAALS = 2788.1634
+ EELEC = -21300.3575 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.1626
+ Density = 0.9862
+ DV/DL = -51.4769
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 301.94 PRESS = 0.0
+ Etot = -15436.9553 EKtot = 3582.6309 EPtot = -19019.5861
+ BOND = 27.0297 ANGLE = 27.6418 DIHED = 27.0265
+ 1-4 NB = 13.1812 1-4 EEL = -640.3715 VDWAALS = 2693.6627
+ EELEC = -21167.7566 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59660.5081
+ Density = 0.9943
+ DV/DL = -53.0739
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 301.94 PRESS = 0.0
+ Etot = -15436.9553 EKtot = 3582.6309 EPtot = -19019.5861
+ BOND = 27.0297 ANGLE = 27.6418 DIHED = 27.0265
+ 1-4 NB = 13.1812 1-4 EEL = -640.3715 VDWAALS = 2693.6627
+ EELEC = -21167.7566 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59660.5081
+ Density = 0.9943
+ DV/DL = -53.0739
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 299.02 PRESS = 0.0
+ Etot = -15535.2013 EKtot = 3548.0688 EPtot = -19083.2702
+ BOND = 26.1853 ANGLE = 29.9487 DIHED = 25.1685
+ 1-4 NB = 14.2554 1-4 EEL = -638.1698 VDWAALS = 2673.3955
+ EELEC = -21214.0538 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59108.0128
+ Density = 1.0036
+ DV/DL = -50.8379
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 299.02 PRESS = 0.0
+ Etot = -15535.2013 EKtot = 3548.0688 EPtot = -19083.2702
+ BOND = 26.1853 ANGLE = 29.9487 DIHED = 25.1685
+ 1-4 NB = 14.2554 1-4 EEL = -638.1698 VDWAALS = 2673.3955
+ EELEC = -21214.0538 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59108.0128
+ Density = 1.0036
+ DV/DL = -50.8379
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 302.37 PRESS = 0.0
+ Etot = -15398.3950 EKtot = 3587.8306 EPtot = -18986.2256
+ BOND = 15.5934 ANGLE = 22.7381 DIHED = 24.8463
+ 1-4 NB = 14.7947 1-4 EEL = -642.4424 VDWAALS = 2704.0049
+ EELEC = -21125.7607 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59714.6290
+ Density = 0.9934
+ DV/DL = -49.1321
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 302.37 PRESS = 0.0
+ Etot = -15398.3950 EKtot = 3587.8306 EPtot = -18986.2256
+ BOND = 15.5934 ANGLE = 22.7381 DIHED = 24.8463
+ 1-4 NB = 14.7947 1-4 EEL = -642.4424 VDWAALS = 2704.0049
+ EELEC = -21125.7607 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59714.6290
+ Density = 0.9934
+ DV/DL = -49.1321
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 293.17 PRESS = 0.0
+ Etot = -15631.8148 EKtot = 3478.5847 EPtot = -19110.3995
+ BOND = 24.0500 ANGLE = 27.8852 DIHED = 16.7444
+ 1-4 NB = 15.6090 1-4 EEL = -641.8817 VDWAALS = 2834.9022
+ EELEC = -21387.7087 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59464.9025
+ Density = 0.9976
+ DV/DL = -43.5221
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 293.17 PRESS = 0.0
+ Etot = -15631.8148 EKtot = 3478.5847 EPtot = -19110.3995
+ BOND = 24.0500 ANGLE = 27.8852 DIHED = 16.7444
+ 1-4 NB = 15.6090 1-4 EEL = -641.8817 VDWAALS = 2834.9022
+ EELEC = -21387.7087 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59464.9025
+ Density = 0.9976
+ DV/DL = -43.5221
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 300.92 PRESS = 0.0
+ Etot = -15441.2299 EKtot = 3570.5435 EPtot = -19011.7733
+ BOND = 19.3201 ANGLE = 21.2908 DIHED = 17.6320
+ 1-4 NB = 18.1205 1-4 EEL = -639.3863 VDWAALS = 2863.2078
+ EELEC = -21311.9583 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.5172
+ Density = 0.9923
+ DV/DL = -51.8205
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 300.92 PRESS = 0.0
+ Etot = -15441.2299 EKtot = 3570.5435 EPtot = -19011.7733
+ BOND = 19.3201 ANGLE = 21.2908 DIHED = 17.6320
+ 1-4 NB = 18.1205 1-4 EEL = -639.3863 VDWAALS = 2863.2078
+ EELEC = -21311.9583 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.5172
+ Density = 0.9923
+ DV/DL = -51.8205
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 294.62 PRESS = 0.0
+ Etot = -15616.2688 EKtot = 3495.7817 EPtot = -19112.0505
+ BOND = 26.0116 ANGLE = 22.5590 DIHED = 20.8108
+ 1-4 NB = 12.6384 1-4 EEL = -635.2681 VDWAALS = 2858.0902
+ EELEC = -21416.8925 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.7375
+ Density = 0.9888
+ DV/DL = -44.3705
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 294.62 PRESS = 0.0
+ Etot = -15616.2688 EKtot = 3495.7817 EPtot = -19112.0505
+ BOND = 26.0116 ANGLE = 22.5590 DIHED = 20.8108
+ 1-4 NB = 12.6384 1-4 EEL = -635.2681 VDWAALS = 2858.0902
+ EELEC = -21416.8925 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.7375
+ Density = 0.9888
+ DV/DL = -44.3705
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 299.98 PRESS = 0.0
+ Etot = -15471.7848 EKtot = 3559.3833 EPtot = -19031.1681
+ BOND = 19.6225 ANGLE = 18.1305 DIHED = 21.6946
+ 1-4 NB = 14.2162 1-4 EEL = -634.9163 VDWAALS = 2718.2478
+ EELEC = -21188.1633 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60380.1409
+ Density = 0.9825
+ DV/DL = -49.6428
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 299.98 PRESS = 0.0
+ Etot = -15471.7848 EKtot = 3559.3833 EPtot = -19031.1681
+ BOND = 19.6225 ANGLE = 18.1305 DIHED = 21.6946
+ 1-4 NB = 14.2162 1-4 EEL = -634.9163 VDWAALS = 2718.2478
+ EELEC = -21188.1633 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60380.1409
+ Density = 0.9825
+ DV/DL = -49.6428
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 302.54 PRESS = 0.0
+ Etot = -15550.8579 EKtot = 3589.8279 EPtot = -19140.6858
+ BOND = 19.7148 ANGLE = 16.8878 DIHED = 21.3492
+ 1-4 NB = 16.1331 1-4 EEL = -640.6727 VDWAALS = 2839.7668
+ EELEC = -21413.8648 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59880.3634
+ Density = 0.9907
+ DV/DL = -38.9955
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 302.54 PRESS = 0.0
+ Etot = -15550.8579 EKtot = 3589.8279 EPtot = -19140.6858
+ BOND = 19.7148 ANGLE = 16.8878 DIHED = 21.3492
+ 1-4 NB = 16.1331 1-4 EEL = -640.6727 VDWAALS = 2839.7668
+ EELEC = -21413.8648 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59880.3634
+ Density = 0.9907
+ DV/DL = -38.9955
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 298.06 PRESS = 0.0
+ Etot = -15456.2529 EKtot = 3536.6575 EPtot = -18992.9104
+ BOND = 17.2796 ANGLE = 24.5756 DIHED = 22.4808
+ 1-4 NB = 18.1114 1-4 EEL = -644.8773 VDWAALS = 2728.9902
+ EELEC = -21159.4707 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.4774
+ Density = 0.9890
+ DV/DL = -50.1019
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 298.06 PRESS = 0.0
+ Etot = -15456.2529 EKtot = 3536.6575 EPtot = -18992.9104
+ BOND = 17.2796 ANGLE = 24.5756 DIHED = 22.4808
+ 1-4 NB = 18.1114 1-4 EEL = -644.8773 VDWAALS = 2728.9902
+ EELEC = -21159.4707 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.4774
+ Density = 0.9890
+ DV/DL = -50.1019
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 297.11 PRESS = 0.0
+ Etot = -15381.0239 EKtot = 3525.4177 EPtot = -18906.4416
+ BOND = 24.9464 ANGLE = 17.0715 DIHED = 18.7179
+ 1-4 NB = 16.1432 1-4 EEL = -638.9103 VDWAALS = 2788.4381
+ EELEC = -21132.8485 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.1831
+ Density = 0.9904
+ DV/DL = -51.1720
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 297.11 PRESS = 0.0
+ Etot = -15381.0239 EKtot = 3525.4177 EPtot = -18906.4416
+ BOND = 24.9464 ANGLE = 17.0715 DIHED = 18.7179
+ 1-4 NB = 16.1432 1-4 EEL = -638.9103 VDWAALS = 2788.4381
+ EELEC = -21132.8485 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.1831
+ Density = 0.9904
+ DV/DL = -51.1720
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 293.61 PRESS = 0.0
+ Etot = -15414.6293 EKtot = 3483.8242 EPtot = -18898.4536
+ BOND = 21.0553 ANGLE = 22.2025 DIHED = 28.1672
+ 1-4 NB = 16.1094 1-4 EEL = -646.6467 VDWAALS = 2882.3452
+ EELEC = -21221.6866 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59802.3731
+ Density = 0.9920
+ DV/DL = -48.4064
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 293.61 PRESS = 0.0
+ Etot = -15414.6293 EKtot = 3483.8242 EPtot = -18898.4536
+ BOND = 21.0553 ANGLE = 22.2025 DIHED = 28.1672
+ 1-4 NB = 16.1094 1-4 EEL = -646.6467 VDWAALS = 2882.3452
+ EELEC = -21221.6866 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59802.3731
+ Density = 0.9920
+ DV/DL = -48.4064
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 298.66 PRESS = 0.0
+ Etot = -15426.4401 EKtot = 3543.7427 EPtot = -18970.1827
+ BOND = 20.2853 ANGLE = 26.0523 DIHED = 24.1083
+ 1-4 NB = 14.4793 1-4 EEL = -632.7750 VDWAALS = 2679.1446
+ EELEC = -21101.4775 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60243.8803
+ Density = 0.9847
+ DV/DL = -46.3492
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 298.66 PRESS = 0.0
+ Etot = -15426.4405 EKtot = 3543.7422 EPtot = -18970.1827
+ BOND = 20.2853 ANGLE = 26.0523 DIHED = 24.1083
+ 1-4 NB = 14.4793 1-4 EEL = -632.7750 VDWAALS = 2679.1446
+ EELEC = -21101.4775 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60243.8803
+ Density = 0.9847
+ DV/DL = -46.3492
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 305.64 PRESS = 0.0
+ Etot = -15383.7549 EKtot = 3626.5596 EPtot = -19010.3145
+ BOND = 19.7689 ANGLE = 25.4142 DIHED = 22.7359
+ 1-4 NB = 15.5533 1-4 EEL = -641.0750 VDWAALS = 2724.8926
+ EELEC = -21177.6043 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60480.8029
+ Density = 0.9809
+ DV/DL = -46.9554
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 305.64 PRESS = 0.0
+ Etot = -15383.7549 EKtot = 3626.5596 EPtot = -19010.3145
+ BOND = 19.7689 ANGLE = 25.4142 DIHED = 22.7359
+ 1-4 NB = 15.5533 1-4 EEL = -641.0750 VDWAALS = 2724.8926
+ EELEC = -21177.6043 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60480.8029
+ Density = 0.9809
+ DV/DL = -46.9554
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 305.17 PRESS = 0.0
+ Etot = -15297.1622 EKtot = 3620.9954 EPtot = -18918.1575
+ BOND = 29.5141 ANGLE = 23.3462 DIHED = 26.3281
+ 1-4 NB = 14.7278 1-4 EEL = -633.0027 VDWAALS = 2773.3173
+ EELEC = -21152.3883 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.2386
+ Density = 0.9821
+ DV/DL = -50.3019
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 305.17 PRESS = 0.0
+ Etot = -15297.1622 EKtot = 3620.9954 EPtot = -18918.1575
+ BOND = 29.5141 ANGLE = 23.3462 DIHED = 26.3281
+ 1-4 NB = 14.7278 1-4 EEL = -633.0027 VDWAALS = 2773.3173
+ EELEC = -21152.3883 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.2386
+ Density = 0.9821
+ DV/DL = -50.3019
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 302.20 PRESS = 0.0
+ Etot = -15343.5119 EKtot = 3585.7729 EPtot = -18929.2849
+ BOND = 23.3784 ANGLE = 16.1461 DIHED = 26.0164
+ 1-4 NB = 17.0198 1-4 EEL = -641.7891 VDWAALS = 2727.2660
+ EELEC = -21097.3225 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.5471
+ Density = 0.9838
+ DV/DL = -47.9501
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 302.20 PRESS = 0.0
+ Etot = -15343.5119 EKtot = 3585.7729 EPtot = -18929.2849
+ BOND = 23.3784 ANGLE = 16.1461 DIHED = 26.0164
+ 1-4 NB = 17.0198 1-4 EEL = -641.7891 VDWAALS = 2727.2660
+ EELEC = -21097.3225 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.5471
+ Density = 0.9838
+ DV/DL = -47.9501
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 295.87 PRESS = 0.0
+ Etot = -15432.3671 EKtot = 3510.6426 EPtot = -18943.0097
+ BOND = 15.2543 ANGLE = 25.0753 DIHED = 18.3762
+ 1-4 NB = 16.6615 1-4 EEL = -635.3662 VDWAALS = 2846.2089
+ EELEC = -21229.2197 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.5810
+ Density = 0.9844
+ DV/DL = -50.7814
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 295.87 PRESS = 0.0
+ Etot = -15432.3671 EKtot = 3510.6426 EPtot = -18943.0097
+ BOND = 15.2543 ANGLE = 25.0753 DIHED = 18.3762
+ 1-4 NB = 16.6615 1-4 EEL = -635.3662 VDWAALS = 2846.2089
+ EELEC = -21229.2197 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.5810
+ Density = 0.9844
+ DV/DL = -50.7814
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 296.28 PRESS = 0.0
+ Etot = -15516.6918 EKtot = 3515.5244 EPtot = -19032.2162
+ BOND = 21.9825 ANGLE = 19.5158 DIHED = 27.6358
+ 1-4 NB = 15.9999 1-4 EEL = -635.6376 VDWAALS = 2740.5534
+ EELEC = -21222.2660 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60689.8386
+ Density = 0.9775
+ DV/DL = -48.7811
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 296.28 PRESS = 0.0
+ Etot = -15516.6918 EKtot = 3515.5244 EPtot = -19032.2162
+ BOND = 21.9825 ANGLE = 19.5158 DIHED = 27.6358
+ 1-4 NB = 15.9999 1-4 EEL = -635.6376 VDWAALS = 2740.5534
+ EELEC = -21222.2660 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60689.8386
+ Density = 0.9775
+ DV/DL = -48.7811
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 297.66 PRESS = 0.0
+ Etot = -15516.6760 EKtot = 3531.9194 EPtot = -19048.5954
+ BOND = 30.5723 ANGLE = 31.6705 DIHED = 17.9189
+ 1-4 NB = 16.1291 1-4 EEL = -651.8300 VDWAALS = 2690.1509
+ EELEC = -21183.2072 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.2352
+ Density = 0.9825
+ DV/DL = -47.8162
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 297.66 PRESS = 0.0
+ Etot = -15516.6760 EKtot = 3531.9194 EPtot = -19048.5954
+ BOND = 30.5723 ANGLE = 31.6705 DIHED = 17.9189
+ 1-4 NB = 16.1291 1-4 EEL = -651.8300 VDWAALS = 2690.1509
+ EELEC = -21183.2072 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.2352
+ Density = 0.9825
+ DV/DL = -47.8162
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 293.24 PRESS = 0.0
+ Etot = -15500.0681 EKtot = 3479.4160 EPtot = -18979.4841
+ BOND = 24.2741 ANGLE = 21.5339 DIHED = 20.4963
+ 1-4 NB = 15.8496 1-4 EEL = -640.0121 VDWAALS = 2762.1751
+ EELEC = -21183.8009 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60299.3280
+ Density = 0.9838
+ DV/DL = -46.9866
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 293.24 PRESS = 0.0
+ Etot = -15500.0681 EKtot = 3479.4160 EPtot = -18979.4841
+ BOND = 24.2741 ANGLE = 21.5339 DIHED = 20.4963
+ 1-4 NB = 15.8496 1-4 EEL = -640.0121 VDWAALS = 2762.1751
+ EELEC = -21183.8009 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60299.3280
+ Density = 0.9838
+ DV/DL = -46.9866
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 298.41 PRESS = 0.0
+ Etot = -15501.4918 EKtot = 3540.7778 EPtot = -19042.2696
+ BOND = 18.0950 ANGLE = 23.5843 DIHED = 22.6651
+ 1-4 NB = 13.9511 1-4 EEL = -636.8426 VDWAALS = 2733.4426
+ EELEC = -21217.1652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60776.0396
+ Density = 0.9761
+ DV/DL = -49.4691
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 298.41 PRESS = 0.0
+ Etot = -15501.4918 EKtot = 3540.7778 EPtot = -19042.2696
+ BOND = 18.0950 ANGLE = 23.5843 DIHED = 22.6651
+ 1-4 NB = 13.9511 1-4 EEL = -636.8426 VDWAALS = 2733.4426
+ EELEC = -21217.1652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60776.0396
+ Density = 0.9761
+ DV/DL = -49.4691
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 297.56 PRESS = 0.0
+ Etot = -15387.6344 EKtot = 3530.7617 EPtot = -18918.3962
+ BOND = 29.5552 ANGLE = 24.7212 DIHED = 30.8510
+ 1-4 NB = 14.5607 1-4 EEL = -640.0589 VDWAALS = 2728.3936
+ EELEC = -21106.4190 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60614.0582
+ Density = 0.9787
+ DV/DL = -51.1389
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 297.56 PRESS = 0.0
+ Etot = -15387.6344 EKtot = 3530.7617 EPtot = -18918.3962
+ BOND = 29.5552 ANGLE = 24.7212 DIHED = 30.8510
+ 1-4 NB = 14.5607 1-4 EEL = -640.0589 VDWAALS = 2728.3936
+ EELEC = -21106.4190 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60614.0582
+ Density = 0.9787
+ DV/DL = -51.1389
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 296.35 PRESS = 0.0
+ Etot = -15415.7259 EKtot = 3516.3201 EPtot = -18932.0460
+ BOND = 21.5214 ANGLE = 23.1677 DIHED = 21.5223
+ 1-4 NB = 15.1388 1-4 EEL = -643.3858 VDWAALS = 2753.9338
+ EELEC = -21123.9442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60789.3932
+ Density = 0.9759
+ DV/DL = -46.3654
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 296.35 PRESS = 0.0
+ Etot = -15415.7259 EKtot = 3516.3201 EPtot = -18932.0460
+ BOND = 21.5214 ANGLE = 23.1677 DIHED = 21.5223
+ 1-4 NB = 15.1388 1-4 EEL = -643.3858 VDWAALS = 2753.9338
+ EELEC = -21123.9442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60789.3932
+ Density = 0.9759
+ DV/DL = -46.3654
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 296.21 PRESS = 0.0
+ Etot = -15516.9992 EKtot = 3514.6465 EPtot = -19031.6457
+ BOND = 25.8524 ANGLE = 26.5979 DIHED = 28.7323
+ 1-4 NB = 17.3917 1-4 EEL = -648.7162 VDWAALS = 2752.6579
+ EELEC = -21234.1617 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60751.0932
+ Density = 0.9765
+ DV/DL = -48.5408
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 296.21 PRESS = 0.0
+ Etot = -15516.9992 EKtot = 3514.6465 EPtot = -19031.6457
+ BOND = 25.8524 ANGLE = 26.5979 DIHED = 28.7323
+ 1-4 NB = 17.3917 1-4 EEL = -648.7162 VDWAALS = 2752.6579
+ EELEC = -21234.1617 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60751.0932
+ Density = 0.9765
+ DV/DL = -48.5408
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 292.29 PRESS = 0.0
+ Etot = -15562.4661 EKtot = 3468.1680 EPtot = -19030.6341
+ BOND = 22.2487 ANGLE = 32.3899 DIHED = 22.4747
+ 1-4 NB = 17.1819 1-4 EEL = -639.6508 VDWAALS = 2813.6017
+ EELEC = -21298.8801 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60794.0784
+ Density = 0.9758
+ DV/DL = -43.9590
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 292.29 PRESS = 0.0
+ Etot = -15562.4661 EKtot = 3468.1680 EPtot = -19030.6341
+ BOND = 22.2487 ANGLE = 32.3899 DIHED = 22.4747
+ 1-4 NB = 17.1819 1-4 EEL = -639.6508 VDWAALS = 2813.6017
+ EELEC = -21298.8801 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60794.0784
+ Density = 0.9758
+ DV/DL = -43.9590
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 298.14 PRESS = 0.0
+ Etot = -15528.8489 EKtot = 3537.6025 EPtot = -19066.4515
+ BOND = 23.2346 ANGLE = 25.1137 DIHED = 21.8480
+ 1-4 NB = 15.1107 1-4 EEL = -635.2631 VDWAALS = 2839.5919
+ EELEC = -21356.0872 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60756.8786
+ Density = 0.9764
+ DV/DL = -44.8567
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 298.14 PRESS = 0.0
+ Etot = -15528.8489 EKtot = 3537.6025 EPtot = -19066.4515
+ BOND = 23.2346 ANGLE = 25.1137 DIHED = 21.8480
+ 1-4 NB = 15.1107 1-4 EEL = -635.2631 VDWAALS = 2839.5919
+ EELEC = -21356.0872 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60756.8786
+ Density = 0.9764
+ DV/DL = -44.8567
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 300.91 PRESS = 0.0
+ Etot = -15520.1402 EKtot = 3570.4578 EPtot = -19090.5980
+ BOND = 15.4032 ANGLE = 27.2735 DIHED = 21.7246
+ 1-4 NB = 14.0404 1-4 EEL = -639.8533 VDWAALS = 2845.0192
+ EELEC = -21374.2056 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.6354
+ Density = 0.9829
+ DV/DL = -49.2114
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 300.91 PRESS = 0.0
+ Etot = -15520.1402 EKtot = 3570.4578 EPtot = -19090.5980
+ BOND = 15.4032 ANGLE = 27.2735 DIHED = 21.7246
+ 1-4 NB = 14.0404 1-4 EEL = -639.8533 VDWAALS = 2845.0192
+ EELEC = -21374.2056 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.6354
+ Density = 0.9829
+ DV/DL = -49.2114
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.10 PRESS = 0.0
+ Etot = -15491.7210 EKtot = 3525.2714 EPtot = -19016.9924
+ BOND = 21.4437 ANGLE = 23.9937 DIHED = 22.2133
+ 1-4 NB = 15.3914 1-4 EEL = -639.5765 VDWAALS = 2777.4788
+ EELEC = -21237.9369 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.1984
+ Density = 0.9862
+ DV/DL = -49.3695
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.99 PRESS = 0.0
+ Etot = 88.0081 EKtot = 47.3714 EPtot = 72.3904
+ BOND = 4.2228 ANGLE = 3.9093 DIHED = 3.9227
+ 1-4 NB = 1.4461 1-4 EEL = 4.2637 VDWAALS = 68.0412
+ EELEC = 112.7237 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 439.3086
+ Density = 0.0072
+ DV/DL = 3.5160
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.10 PRESS = 0.0
+ Etot = -15491.7210 EKtot = 3525.2714 EPtot = -19016.9924
+ BOND = 21.4437 ANGLE = 23.9937 DIHED = 22.2133
+ 1-4 NB = 15.3914 1-4 EEL = -639.5765 VDWAALS = 2777.4788
+ EELEC = -21237.9369 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.1984
+ Density = 0.9862
+ DV/DL = -49.3695
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.99 PRESS = 0.0
+ Etot = 88.0081 EKtot = 47.3714 EPtot = 72.3904
+ BOND = 4.2228 ANGLE = 3.9093 DIHED = 3.9227
+ 1-4 NB = 1.4461 1-4 EEL = 4.2637 VDWAALS = 68.0412
+ EELEC = 112.7237 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 439.3086
+ Density = 0.0072
+ DV/DL = 3.5160
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.99 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -48.8751
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -48.8751
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 292.68 PRESS = 0.0
+ Etot = -15563.6123 EKtot = 3472.7893 EPtot = -19036.4016
+ BOND = 20.1678 ANGLE = 21.2848 DIHED = 24.0858
+ 1-4 NB = 15.3937 1-4 EEL = -640.4820 VDWAALS = 2768.4439
+ EELEC = -21245.2956 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.0297
+ Density = 0.9834
+ DV/DL = -50.8669
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 292.68 PRESS = 0.0
+ Etot = -15563.6125 EKtot = 3472.7891 EPtot = -19036.4016
+ BOND = 20.1678 ANGLE = 21.2848 DIHED = 24.0858
+ 1-4 NB = 15.3937 1-4 EEL = -640.4820 VDWAALS = 2768.4439
+ EELEC = -21245.2956 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.0297
+ Density = 0.9834
+ DV/DL = -50.8669
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 300.04 PRESS = 0.0
+ Etot = -15374.7488 EKtot = 3560.1365 EPtot = -18934.8853
+ BOND = 29.8300 ANGLE = 20.1990 DIHED = 20.1621
+ 1-4 NB = 14.1208 1-4 EEL = -639.5731 VDWAALS = 2652.4024
+ EELEC = -21032.0267 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60301.7837
+ Density = 0.9838
+ DV/DL = -49.9196
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 300.04 PRESS = 0.0
+ Etot = -15374.7488 EKtot = 3560.1365 EPtot = -18934.8853
+ BOND = 29.8300 ANGLE = 20.1990 DIHED = 20.1621
+ 1-4 NB = 14.1208 1-4 EEL = -639.5731 VDWAALS = 2652.4024
+ EELEC = -21032.0267 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60301.7837
+ Density = 0.9838
+ DV/DL = -49.9196
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 299.93 PRESS = 0.0
+ Etot = -15589.9802 EKtot = 3558.8049 EPtot = -19148.7851
+ BOND = 22.4573 ANGLE = 20.3794 DIHED = 19.6640
+ 1-4 NB = 15.4903 1-4 EEL = -636.4638 VDWAALS = 2842.9410
+ EELEC = -21433.2534 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60681.4457
+ Density = 0.9776
+ DV/DL = -45.9181
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 299.93 PRESS = 0.0
+ Etot = -15589.9802 EKtot = 3558.8049 EPtot = -19148.7851
+ BOND = 22.4573 ANGLE = 20.3794 DIHED = 19.6640
+ 1-4 NB = 15.4903 1-4 EEL = -636.4638 VDWAALS = 2842.9410
+ EELEC = -21433.2534 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60681.4457
+ Density = 0.9776
+ DV/DL = -45.9181
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 296.13 PRESS = 0.0
+ Etot = -15545.3442 EKtot = 3513.7935 EPtot = -19059.1377
+ BOND = 21.3779 ANGLE = 23.5305 DIHED = 20.3641
+ 1-4 NB = 17.8292 1-4 EEL = -639.6290 VDWAALS = 2890.2730
+ EELEC = -21392.8835 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60714.7325
+ Density = 0.9771
+ DV/DL = -50.1274
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 296.13 PRESS = 0.0
+ Etot = -15545.3442 EKtot = 3513.7935 EPtot = -19059.1377
+ BOND = 21.3779 ANGLE = 23.5305 DIHED = 20.3641
+ 1-4 NB = 17.8292 1-4 EEL = -639.6290 VDWAALS = 2890.2730
+ EELEC = -21392.8835 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60714.7325
+ Density = 0.9771
+ DV/DL = -50.1274
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 296.08 PRESS = 0.0
+ Etot = -15546.2207 EKtot = 3513.2000 EPtot = -19059.4207
+ BOND = 20.8554 ANGLE = 21.2001 DIHED = 22.1096
+ 1-4 NB = 16.5250 1-4 EEL = -640.1659 VDWAALS = 2799.4008
+ EELEC = -21299.3457 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.3568
+ Density = 0.9891
+ DV/DL = -48.8366
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 296.08 PRESS = 0.0
+ Etot = -15546.2207 EKtot = 3513.2000 EPtot = -19059.4207
+ BOND = 20.8554 ANGLE = 21.2001 DIHED = 22.1096
+ 1-4 NB = 16.5250 1-4 EEL = -640.1659 VDWAALS = 2799.4008
+ EELEC = -21299.3457 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.3568
+ Density = 0.9891
+ DV/DL = -48.8366
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 291.78 PRESS = 0.0
+ Etot = -15588.5972 EKtot = 3462.1758 EPtot = -19050.7730
+ BOND = 25.2183 ANGLE = 16.5707 DIHED = 23.2327
+ 1-4 NB = 13.9621 1-4 EEL = -639.5592 VDWAALS = 2877.0294
+ EELEC = -21367.2269 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.7053
+ Density = 0.9848
+ DV/DL = -44.5032
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 291.78 PRESS = 0.0
+ Etot = -15588.5972 EKtot = 3462.1758 EPtot = -19050.7730
+ BOND = 25.2183 ANGLE = 16.5707 DIHED = 23.2327
+ 1-4 NB = 13.9621 1-4 EEL = -639.5592 VDWAALS = 2877.0294
+ EELEC = -21367.2269 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.7053
+ Density = 0.9848
+ DV/DL = -44.5032
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 294.70 PRESS = 0.0
+ Etot = -15525.7249 EKtot = 3496.7537 EPtot = -19022.4786
+ BOND = 19.5573 ANGLE = 26.6026 DIHED = 18.7790
+ 1-4 NB = 14.5812 1-4 EEL = -636.4405 VDWAALS = 2733.8688
+ EELEC = -21199.4270 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60095.0076
+ Density = 0.9872
+ DV/DL = -46.5661
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 294.70 PRESS = 0.0
+ Etot = -15525.7249 EKtot = 3496.7537 EPtot = -19022.4786
+ BOND = 19.5573 ANGLE = 26.6026 DIHED = 18.7790
+ 1-4 NB = 14.5812 1-4 EEL = -636.4405 VDWAALS = 2733.8688
+ EELEC = -21199.4270 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60095.0076
+ Density = 0.9872
+ DV/DL = -46.5661
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 303.41 PRESS = 0.0
+ Etot = -15367.1680 EKtot = 3600.1382 EPtot = -18967.3062
+ BOND = 12.3654 ANGLE = 30.4357 DIHED = 22.1874
+ 1-4 NB = 15.6963 1-4 EEL = -639.8495 VDWAALS = 2725.4760
+ EELEC = -21133.6174 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60610.2114
+ Density = 0.9788
+ DV/DL = -52.7866
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 303.41 PRESS = 0.0
+ Etot = -15367.1680 EKtot = 3600.1382 EPtot = -18967.3062
+ BOND = 12.3654 ANGLE = 30.4357 DIHED = 22.1874
+ 1-4 NB = 15.6963 1-4 EEL = -639.8495 VDWAALS = 2725.4760
+ EELEC = -21133.6174 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60610.2114
+ Density = 0.9788
+ DV/DL = -52.7866
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 304.49 PRESS = 0.0
+ Etot = -15289.6089 EKtot = 3612.8945 EPtot = -18902.5034
+ BOND = 28.7463 ANGLE = 27.7071 DIHED = 21.1934
+ 1-4 NB = 14.7089 1-4 EEL = -635.7306 VDWAALS = 2849.9183
+ EELEC = -21209.0468 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60574.1028
+ Density = 0.9794
+ DV/DL = -42.2857
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 304.49 PRESS = 0.0
+ Etot = -15289.6089 EKtot = 3612.8945 EPtot = -18902.5034
+ BOND = 28.7463 ANGLE = 27.7071 DIHED = 21.1934
+ 1-4 NB = 14.7089 1-4 EEL = -635.7306 VDWAALS = 2849.9183
+ EELEC = -21209.0468 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60574.1028
+ Density = 0.9794
+ DV/DL = -42.2857
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 294.95 PRESS = 0.0
+ Etot = -15440.8485 EKtot = 3499.7766 EPtot = -18940.6251
+ BOND = 23.7377 ANGLE = 16.5463 DIHED = 21.1848
+ 1-4 NB = 15.7101 1-4 EEL = -638.4954 VDWAALS = 2671.1316
+ EELEC = -21050.4402 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60467.3707
+ Density = 0.9811
+ DV/DL = -47.4865
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 294.95 PRESS = 0.0
+ Etot = -15440.8485 EKtot = 3499.7766 EPtot = -18940.6251
+ BOND = 23.7377 ANGLE = 16.5463 DIHED = 21.1848
+ 1-4 NB = 15.7101 1-4 EEL = -638.4954 VDWAALS = 2671.1316
+ EELEC = -21050.4402 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60467.3707
+ Density = 0.9811
+ DV/DL = -47.4865
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 293.55 PRESS = 0.0
+ Etot = -15587.5153 EKtot = 3483.1284 EPtot = -19070.6438
+ BOND = 26.2159 ANGLE = 21.9680 DIHED = 23.7109
+ 1-4 NB = 17.0136 1-4 EEL = -648.3759 VDWAALS = 2757.0657
+ EELEC = -21268.2419 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.2320
+ Density = 0.9851
+ DV/DL = -48.5785
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 293.55 PRESS = 0.0
+ Etot = -15587.5153 EKtot = 3483.1284 EPtot = -19070.6438
+ BOND = 26.2159 ANGLE = 21.9680 DIHED = 23.7109
+ 1-4 NB = 17.0136 1-4 EEL = -648.3759 VDWAALS = 2757.0657
+ EELEC = -21268.2419 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.2320
+ Density = 0.9851
+ DV/DL = -48.5785
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 300.48 PRESS = 0.0
+ Etot = -15262.8353 EKtot = 3565.3567 EPtot = -18828.1920
+ BOND = 25.5582 ANGLE = 18.0771 DIHED = 22.5307
+ 1-4 NB = 11.9816 1-4 EEL = -636.0898 VDWAALS = 2750.9094
+ EELEC = -21021.1592 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60731.7145
+ Density = 0.9768
+ DV/DL = -38.1795
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 300.48 PRESS = 0.0
+ Etot = -15262.8353 EKtot = 3565.3567 EPtot = -18828.1920
+ BOND = 25.5582 ANGLE = 18.0771 DIHED = 22.5307
+ 1-4 NB = 11.9816 1-4 EEL = -636.0898 VDWAALS = 2750.9094
+ EELEC = -21021.1592 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60731.7145
+ Density = 0.9768
+ DV/DL = -38.1795
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 296.98 PRESS = 0.0
+ Etot = -15463.3437 EKtot = 3523.8542 EPtot = -18987.1979
+ BOND = 13.8582 ANGLE = 23.0299 DIHED = 28.1257
+ 1-4 NB = 16.3369 1-4 EEL = -639.6693 VDWAALS = 2780.4723
+ EELEC = -21209.3515 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.5311
+ Density = 0.9848
+ DV/DL = -45.9096
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 296.98 PRESS = 0.0
+ Etot = -15463.3437 EKtot = 3523.8542 EPtot = -18987.1979
+ BOND = 13.8582 ANGLE = 23.0299 DIHED = 28.1257
+ 1-4 NB = 16.3369 1-4 EEL = -639.6693 VDWAALS = 2780.4723
+ EELEC = -21209.3515 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.5311
+ Density = 0.9848
+ DV/DL = -45.9096
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 298.49 PRESS = 0.0
+ Etot = -15469.8383 EKtot = 3541.7612 EPtot = -19011.5995
+ BOND = 21.1407 ANGLE = 25.0148 DIHED = 26.8654
+ 1-4 NB = 15.6837 1-4 EEL = -643.1436 VDWAALS = 2773.4821
+ EELEC = -21230.6426 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59799.8189
+ Density = 0.9920
+ DV/DL = -51.6489
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 298.49 PRESS = 0.0
+ Etot = -15469.8383 EKtot = 3541.7612 EPtot = -19011.5995
+ BOND = 21.1407 ANGLE = 25.0148 DIHED = 26.8654
+ 1-4 NB = 15.6837 1-4 EEL = -643.1436 VDWAALS = 2773.4821
+ EELEC = -21230.6426 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59799.8189
+ Density = 0.9920
+ DV/DL = -51.6489
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 295.02 PRESS = 0.0
+ Etot = -15483.7926 EKtot = 3500.5967 EPtot = -18984.3893
+ BOND = 23.8056 ANGLE = 28.8722 DIHED = 22.0815
+ 1-4 NB = 15.4414 1-4 EEL = -647.1390 VDWAALS = 2733.0549
+ EELEC = -21160.5058 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.0590
+ Density = 0.9876
+ DV/DL = -42.9050
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 295.02 PRESS = 0.0
+ Etot = -15483.7926 EKtot = 3500.5967 EPtot = -18984.3893
+ BOND = 23.8056 ANGLE = 28.8722 DIHED = 22.0815
+ 1-4 NB = 15.4414 1-4 EEL = -647.1390 VDWAALS = 2733.0549
+ EELEC = -21160.5058 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.0590
+ Density = 0.9876
+ DV/DL = -42.9050
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 293.49 PRESS = 0.0
+ Etot = -15509.3490 EKtot = 3482.4597 EPtot = -18991.8087
+ BOND = 22.7217 ANGLE = 22.4601 DIHED = 24.2343
+ 1-4 NB = 15.5088 1-4 EEL = -642.0717 VDWAALS = 2821.2560
+ EELEC = -21255.9180 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.2955
+ Density = 0.9919
+ DV/DL = -52.2574
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 293.49 PRESS = 0.0
+ Etot = -15509.3492 EKtot = 3482.4595 EPtot = -18991.8087
+ BOND = 22.7217 ANGLE = 22.4601 DIHED = 24.2343
+ 1-4 NB = 15.5088 1-4 EEL = -642.0717 VDWAALS = 2821.2560
+ EELEC = -21255.9180 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.2955
+ Density = 0.9919
+ DV/DL = -52.2574
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 293.09 PRESS = 0.0
+ Etot = -15726.5691 EKtot = 3477.6865 EPtot = -19204.2556
+ BOND = 17.6408 ANGLE = 17.3674 DIHED = 21.2135
+ 1-4 NB = 15.5513 1-4 EEL = -632.6690 VDWAALS = 2821.8756
+ EELEC = -21465.2352 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59380.0015
+ Density = 0.9990
+ DV/DL = -45.7378
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 293.09 PRESS = 0.0
+ Etot = -15726.5691 EKtot = 3477.6865 EPtot = -19204.2556
+ BOND = 17.6408 ANGLE = 17.3674 DIHED = 21.2135
+ 1-4 NB = 15.5513 1-4 EEL = -632.6690 VDWAALS = 2821.8756
+ EELEC = -21465.2352 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59380.0015
+ Density = 0.9990
+ DV/DL = -45.7378
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 308.07 PRESS = 0.0
+ Etot = -15401.0680 EKtot = 3655.4077 EPtot = -19056.4757
+ BOND = 20.3537 ANGLE = 24.9404 DIHED = 20.4598
+ 1-4 NB = 14.8956 1-4 EEL = -637.5684 VDWAALS = 2735.0076
+ EELEC = -21234.5645 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59407.7036
+ Density = 0.9986
+ DV/DL = -52.9417
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 308.07 PRESS = 0.0
+ Etot = -15401.0680 EKtot = 3655.4077 EPtot = -19056.4757
+ BOND = 20.3537 ANGLE = 24.9404 DIHED = 20.4598
+ 1-4 NB = 14.8956 1-4 EEL = -637.5684 VDWAALS = 2735.0076
+ EELEC = -21234.5645 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59407.7036
+ Density = 0.9986
+ DV/DL = -52.9417
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 300.45 PRESS = 0.0
+ Etot = -15546.7570 EKtot = 3564.9736 EPtot = -19111.7306
+ BOND = 23.1896 ANGLE = 22.2642 DIHED = 23.8553
+ 1-4 NB = 17.2559 1-4 EEL = -641.6244 VDWAALS = 2834.8477
+ EELEC = -21391.5189 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59478.7266
+ Density = 0.9974
+ DV/DL = -51.8563
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 300.45 PRESS = 0.0
+ Etot = -15546.7570 EKtot = 3564.9736 EPtot = -19111.7306
+ BOND = 23.1896 ANGLE = 22.2642 DIHED = 23.8553
+ 1-4 NB = 17.2559 1-4 EEL = -641.6244 VDWAALS = 2834.8477
+ EELEC = -21391.5189 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59478.7266
+ Density = 0.9974
+ DV/DL = -51.8563
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 292.62 PRESS = 0.0
+ Etot = -15552.9065 EKtot = 3472.0371 EPtot = -19024.9436
+ BOND = 27.3515 ANGLE = 32.9198 DIHED = 18.2536
+ 1-4 NB = 14.9120 1-4 EEL = -644.3273 VDWAALS = 2831.2827
+ EELEC = -21305.3359 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60456.2296
+ Density = 0.9813
+ DV/DL = -53.8346
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 292.62 PRESS = 0.0
+ Etot = -15552.9065 EKtot = 3472.0371 EPtot = -19024.9436
+ BOND = 27.3515 ANGLE = 32.9198 DIHED = 18.2536
+ 1-4 NB = 14.9120 1-4 EEL = -644.3273 VDWAALS = 2831.2827
+ EELEC = -21305.3359 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60456.2296
+ Density = 0.9813
+ DV/DL = -53.8346
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 294.87 PRESS = 0.0
+ Etot = -15555.6451 EKtot = 3498.7461 EPtot = -19054.3912
+ BOND = 28.7055 ANGLE = 27.0597 DIHED = 26.5554
+ 1-4 NB = 15.8142 1-4 EEL = -641.2871 VDWAALS = 2880.2320
+ EELEC = -21391.4709 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.8087
+ Density = 0.9905
+ DV/DL = -53.8579
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 294.87 PRESS = 0.0
+ Etot = -15555.6451 EKtot = 3498.7461 EPtot = -19054.3912
+ BOND = 28.7055 ANGLE = 27.0597 DIHED = 26.5554
+ 1-4 NB = 15.8142 1-4 EEL = -641.2871 VDWAALS = 2880.2320
+ EELEC = -21391.4709 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.8087
+ Density = 0.9905
+ DV/DL = -53.8579
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.08 PRESS = 0.0
+ Etot = -15552.9600 EKtot = 3560.6340 EPtot = -19113.5940
+ BOND = 24.3982 ANGLE = 25.0807 DIHED = 19.5184
+ 1-4 NB = 16.2074 1-4 EEL = -645.6653 VDWAALS = 2737.2741
+ EELEC = -21290.4075 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59630.3143
+ Density = 0.9949
+ DV/DL = -50.0358
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.08 PRESS = 0.0
+ Etot = -15552.9600 EKtot = 3560.6340 EPtot = -19113.5940
+ BOND = 24.3982 ANGLE = 25.0807 DIHED = 19.5184
+ 1-4 NB = 16.2074 1-4 EEL = -645.6653 VDWAALS = 2737.2741
+ EELEC = -21290.4075 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59630.3143
+ Density = 0.9949
+ DV/DL = -50.0358
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 295.05 PRESS = 0.0
+ Etot = -15709.3238 EKtot = 3500.8662 EPtot = -19210.1900
+ BOND = 16.8067 ANGLE = 19.2585 DIHED = 18.2734
+ 1-4 NB = 13.9193 1-4 EEL = -633.6390 VDWAALS = 2876.3421
+ EELEC = -21521.1512 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58902.9579
+ Density = 1.0071
+ DV/DL = -45.1312
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 295.05 PRESS = 0.0
+ Etot = -15709.3238 EKtot = 3500.8662 EPtot = -19210.1900
+ BOND = 16.8067 ANGLE = 19.2585 DIHED = 18.2734
+ 1-4 NB = 13.9193 1-4 EEL = -633.6390 VDWAALS = 2876.3421
+ EELEC = -21521.1512 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58902.9579
+ Density = 1.0071
+ DV/DL = -45.1312
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 295.09 PRESS = 0.0
+ Etot = -15590.7185 EKtot = 3501.4551 EPtot = -19092.1736
+ BOND = 23.8320 ANGLE = 20.2765 DIHED = 20.5594
+ 1-4 NB = 12.5959 1-4 EEL = -635.9036 VDWAALS = 2756.6847
+ EELEC = -21290.2185 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59084.7306
+ Density = 1.0040
+ DV/DL = -51.5256
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 295.09 PRESS = 0.0
+ Etot = -15590.7185 EKtot = 3501.4551 EPtot = -19092.1736
+ BOND = 23.8320 ANGLE = 20.2765 DIHED = 20.5594
+ 1-4 NB = 12.5959 1-4 EEL = -635.9036 VDWAALS = 2756.6847
+ EELEC = -21290.2185 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59084.7306
+ Density = 1.0040
+ DV/DL = -51.5256
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 296.96 PRESS = 0.0
+ Etot = -15591.8006 EKtot = 3523.6279 EPtot = -19115.4285
+ BOND = 18.4205 ANGLE = 17.7011 DIHED = 30.0469
+ 1-4 NB = 16.6503 1-4 EEL = -644.1303 VDWAALS = 2792.0238
+ EELEC = -21346.1408 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59263.5869
+ Density = 1.0010
+ DV/DL = -45.3470
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 296.96 PRESS = 0.0
+ Etot = -15591.8006 EKtot = 3523.6279 EPtot = -19115.4285
+ BOND = 18.4205 ANGLE = 17.7011 DIHED = 30.0469
+ 1-4 NB = 16.6503 1-4 EEL = -644.1303 VDWAALS = 2792.0238
+ EELEC = -21346.1408 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59263.5869
+ Density = 1.0010
+ DV/DL = -45.3470
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 298.64 PRESS = 0.0
+ Etot = -15407.9560 EKtot = 3543.5586 EPtot = -18951.5146
+ BOND = 26.5754 ANGLE = 15.9806 DIHED = 20.1127
+ 1-4 NB = 15.1807 1-4 EEL = -639.7995 VDWAALS = 2781.2200
+ EELEC = -21170.7847 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59665.5595
+ Density = 0.9943
+ DV/DL = -48.4104
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 298.64 PRESS = 0.0
+ Etot = -15407.9560 EKtot = 3543.5586 EPtot = -18951.5146
+ BOND = 26.5754 ANGLE = 15.9806 DIHED = 20.1127
+ 1-4 NB = 15.1807 1-4 EEL = -639.7995 VDWAALS = 2781.2200
+ EELEC = -21170.7847 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59665.5595
+ Density = 0.9943
+ DV/DL = -48.4104
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 294.85 PRESS = 0.0
+ Etot = -15508.8123 EKtot = 3498.5024 EPtot = -19007.3148
+ BOND = 24.1078 ANGLE = 27.0459 DIHED = 22.8537
+ 1-4 NB = 16.2518 1-4 EEL = -641.1012 VDWAALS = 2733.7376
+ EELEC = -21190.2104 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60370.9127
+ Density = 0.9826
+ DV/DL = -51.0871
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 294.85 PRESS = 0.0
+ Etot = -15508.8123 EKtot = 3498.5024 EPtot = -19007.3148
+ BOND = 24.1078 ANGLE = 27.0459 DIHED = 22.8537
+ 1-4 NB = 16.2518 1-4 EEL = -641.1012 VDWAALS = 2733.7376
+ EELEC = -21190.2104 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60370.9127
+ Density = 0.9826
+ DV/DL = -51.0871
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 301.87 PRESS = 0.0
+ Etot = -15429.8091 EKtot = 3581.7979 EPtot = -19011.6070
+ BOND = 13.0853 ANGLE = 22.7835 DIHED = 26.1950
+ 1-4 NB = 16.4914 1-4 EEL = -640.0642 VDWAALS = 2751.9044
+ EELEC = -21202.0023 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.7261
+ Density = 0.9852
+ DV/DL = -47.2694
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 301.87 PRESS = 0.0
+ Etot = -15429.8091 EKtot = 3581.7979 EPtot = -19011.6070
+ BOND = 13.0853 ANGLE = 22.7835 DIHED = 26.1950
+ 1-4 NB = 16.4914 1-4 EEL = -640.0642 VDWAALS = 2751.9044
+ EELEC = -21202.0023 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.7261
+ Density = 0.9852
+ DV/DL = -47.2694
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 295.47 PRESS = 0.0
+ Etot = -15533.3579 EKtot = 3505.8477 EPtot = -19039.2055
+ BOND = 20.8238 ANGLE = 23.7836 DIHED = 22.9118
+ 1-4 NB = 15.6376 1-4 EEL = -641.8918 VDWAALS = 2820.0002
+ EELEC = -21300.4708 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.2628
+ Density = 0.9966
+ DV/DL = -46.5561
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 295.47 PRESS = 0.0
+ Etot = -15533.3579 EKtot = 3505.8477 EPtot = -19039.2055
+ BOND = 20.8238 ANGLE = 23.7836 DIHED = 22.9118
+ 1-4 NB = 15.6376 1-4 EEL = -641.8918 VDWAALS = 2820.0002
+ EELEC = -21300.4708 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.2628
+ Density = 0.9966
+ DV/DL = -46.5561
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 303.04 PRESS = 0.0
+ Etot = -15504.1328 EKtot = 3595.7258 EPtot = -19099.8586
+ BOND = 30.1933 ANGLE = 24.7449 DIHED = 21.4894
+ 1-4 NB = 13.5363 1-4 EEL = -635.1968 VDWAALS = 2818.1096
+ EELEC = -21372.7353 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58998.6503
+ Density = 1.0055
+ DV/DL = -50.7158
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 303.04 PRESS = 0.0
+ Etot = -15504.1328 EKtot = 3595.7258 EPtot = -19099.8586
+ BOND = 30.1933 ANGLE = 24.7449 DIHED = 21.4894
+ 1-4 NB = 13.5363 1-4 EEL = -635.1968 VDWAALS = 2818.1096
+ EELEC = -21372.7353 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58998.6503
+ Density = 1.0055
+ DV/DL = -50.7158
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 294.46 PRESS = 0.0
+ Etot = -15538.1729 EKtot = 3493.8950 EPtot = -19032.0679
+ BOND = 22.5715 ANGLE = 24.6363 DIHED = 25.1034
+ 1-4 NB = 14.5474 1-4 EEL = -639.1689 VDWAALS = 2818.8013
+ EELEC = -21298.5590 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59613.1861
+ Density = 0.9951
+ DV/DL = -48.4428
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 294.46 PRESS = 0.0
+ Etot = -15538.1729 EKtot = 3493.8950 EPtot = -19032.0679
+ BOND = 22.5715 ANGLE = 24.6363 DIHED = 25.1034
+ 1-4 NB = 14.5474 1-4 EEL = -639.1689 VDWAALS = 2818.8013
+ EELEC = -21298.5590 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59613.1861
+ Density = 0.9951
+ DV/DL = -48.4428
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 298.59 PRESS = 0.0
+ Etot = -15606.1033 EKtot = 3542.9001 EPtot = -19149.0035
+ BOND = 24.6978 ANGLE = 27.0831 DIHED = 16.3449
+ 1-4 NB = 16.2343 1-4 EEL = -631.1189 VDWAALS = 2890.8219
+ EELEC = -21493.0665 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59795.9771
+ Density = 0.9921
+ DV/DL = -46.6957
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 298.59 PRESS = 0.0
+ Etot = -15606.1033 EKtot = 3542.9001 EPtot = -19149.0035
+ BOND = 24.6978 ANGLE = 27.0831 DIHED = 16.3449
+ 1-4 NB = 16.2343 1-4 EEL = -631.1189 VDWAALS = 2890.8219
+ EELEC = -21493.0665 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59795.9771
+ Density = 0.9921
+ DV/DL = -46.6957
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 297.37 PRESS = 0.0
+ Etot = -15483.2916 EKtot = 3528.4932 EPtot = -19011.7848
+ BOND = 29.6627 ANGLE = 31.2262 DIHED = 22.5955
+ 1-4 NB = 15.8561 1-4 EEL = -637.1227 VDWAALS = 2682.3942
+ EELEC = -21156.3968 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59714.6821
+ Density = 0.9934
+ DV/DL = -52.4283
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 297.37 PRESS = 0.0
+ Etot = -15483.2916 EKtot = 3528.4932 EPtot = -19011.7848
+ BOND = 29.6627 ANGLE = 31.2262 DIHED = 22.5955
+ 1-4 NB = 15.8561 1-4 EEL = -637.1227 VDWAALS = 2682.3942
+ EELEC = -21156.3968 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59714.6821
+ Density = 0.9934
+ DV/DL = -52.4283
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 296.09 PRESS = 0.0
+ Etot = -15543.2355 EKtot = 3513.2275 EPtot = -19056.4630
+ BOND = 26.0960 ANGLE = 23.1432 DIHED = 22.5675
+ 1-4 NB = 14.8360 1-4 EEL = -638.1830 VDWAALS = 2756.8479
+ EELEC = -21261.7706 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.3737
+ Density = 0.9917
+ DV/DL = -52.5044
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 296.09 PRESS = 0.0
+ Etot = -15543.2355 EKtot = 3513.2275 EPtot = -19056.4630
+ BOND = 26.0960 ANGLE = 23.1432 DIHED = 22.5675
+ 1-4 NB = 14.8360 1-4 EEL = -638.1830 VDWAALS = 2756.8479
+ EELEC = -21261.7706 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.3737
+ Density = 0.9917
+ DV/DL = -52.5044
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 293.74 PRESS = 0.0
+ Etot = -15472.6575 EKtot = 3485.4141 EPtot = -18958.0716
+ BOND = 14.7438 ANGLE = 23.3185 DIHED = 19.8755
+ 1-4 NB = 15.7381 1-4 EEL = -637.4853 VDWAALS = 2699.9031
+ EELEC = -21094.1652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60079.8861
+ Density = 0.9874
+ DV/DL = -55.6282
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 293.74 PRESS = 0.0
+ Etot = -15472.6575 EKtot = 3485.4141 EPtot = -18958.0716
+ BOND = 14.7438 ANGLE = 23.3185 DIHED = 19.8755
+ 1-4 NB = 15.7381 1-4 EEL = -637.4853 VDWAALS = 2699.9031
+ EELEC = -21094.1652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60079.8861
+ Density = 0.9874
+ DV/DL = -55.6282
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 302.83 PRESS = 0.0
+ Etot = -15491.7413 EKtot = 3593.2607 EPtot = -19085.0020
+ BOND = 22.4007 ANGLE = 22.0568 DIHED = 18.7325
+ 1-4 NB = 16.8977 1-4 EEL = -635.2342 VDWAALS = 2822.2024
+ EELEC = -21352.0578 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.7372
+ Density = 0.9879
+ DV/DL = -49.6528
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 302.83 PRESS = 0.0
+ Etot = -15491.7413 EKtot = 3593.2607 EPtot = -19085.0020
+ BOND = 22.4007 ANGLE = 22.0568 DIHED = 18.7325
+ 1-4 NB = 16.8977 1-4 EEL = -635.2342 VDWAALS = 2822.2024
+ EELEC = -21352.0578 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.7372
+ Density = 0.9879
+ DV/DL = -49.6528
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 300.12 PRESS = 0.0
+ Etot = -15390.6939 EKtot = 3561.0779 EPtot = -18951.7718
+ BOND = 27.4501 ANGLE = 23.7661 DIHED = 27.4812
+ 1-4 NB = 17.0382 1-4 EEL = -642.9909 VDWAALS = 2700.9218
+ EELEC = -21105.4382 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60140.3605
+ Density = 0.9864
+ DV/DL = -48.3443
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 300.12 PRESS = 0.0
+ Etot = -15390.6939 EKtot = 3561.0779 EPtot = -18951.7718
+ BOND = 27.4501 ANGLE = 23.7661 DIHED = 27.4812
+ 1-4 NB = 17.0382 1-4 EEL = -642.9909 VDWAALS = 2700.9218
+ EELEC = -21105.4382 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60140.3605
+ Density = 0.9864
+ DV/DL = -48.3443
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 305.18 PRESS = 0.0
+ Etot = -15420.4196 EKtot = 3621.1265 EPtot = -19041.5460
+ BOND = 29.3362 ANGLE = 29.3708 DIHED = 22.2360
+ 1-4 NB = 13.9224 1-4 EEL = -640.8197 VDWAALS = 2840.8912
+ EELEC = -21336.4829 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60052.7054
+ Density = 0.9879
+ DV/DL = -54.6746
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 305.18 PRESS = 0.0
+ Etot = -15420.4196 EKtot = 3621.1265 EPtot = -19041.5460
+ BOND = 29.3362 ANGLE = 29.3708 DIHED = 22.2360
+ 1-4 NB = 13.9224 1-4 EEL = -640.8197 VDWAALS = 2840.8912
+ EELEC = -21336.4829 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60052.7054
+ Density = 0.9879
+ DV/DL = -54.6746
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 300.83 PRESS = 0.0
+ Etot = -15422.7270 EKtot = 3569.5588 EPtot = -18992.2858
+ BOND = 18.8536 ANGLE = 24.6183 DIHED = 19.5764
+ 1-4 NB = 17.4678 1-4 EEL = -646.2429 VDWAALS = 2817.0636
+ EELEC = -21243.6226 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59839.0404
+ Density = 0.9914
+ DV/DL = -46.2015
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 300.83 PRESS = 0.0
+ Etot = -15422.7270 EKtot = 3569.5588 EPtot = -18992.2858
+ BOND = 18.8536 ANGLE = 24.6183 DIHED = 19.5764
+ 1-4 NB = 17.4678 1-4 EEL = -646.2429 VDWAALS = 2817.0636
+ EELEC = -21243.6226 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59839.0404
+ Density = 0.9914
+ DV/DL = -46.2015
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 298.79 PRESS = 0.0
+ Etot = -15475.6753 EKtot = 3545.2678 EPtot = -19020.9431
+ BOND = 25.1139 ANGLE = 18.7512 DIHED = 35.9502
+ 1-4 NB = 15.3168 1-4 EEL = -641.6246 VDWAALS = 2848.3813
+ EELEC = -21322.8319 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.7250
+ Density = 0.9924
+ DV/DL = -46.6104
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 298.79 PRESS = 0.0
+ Etot = -15475.6753 EKtot = 3545.2678 EPtot = -19020.9431
+ BOND = 25.1139 ANGLE = 18.7512 DIHED = 35.9502
+ 1-4 NB = 15.3168 1-4 EEL = -641.6246 VDWAALS = 2848.3813
+ EELEC = -21322.8319 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.7250
+ Density = 0.9924
+ DV/DL = -46.6104
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 292.33 PRESS = 0.0
+ Etot = -15576.7445 EKtot = 3468.6877 EPtot = -19045.4323
+ BOND = 23.3973 ANGLE = 22.2602 DIHED = 19.4245
+ 1-4 NB = 18.0383 1-4 EEL = -647.7182 VDWAALS = 2835.7906
+ EELEC = -21316.6250 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59529.7652
+ Density = 0.9965
+ DV/DL = -40.8793
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 292.33 PRESS = 0.0
+ Etot = -15576.7445 EKtot = 3468.6877 EPtot = -19045.4323
+ BOND = 23.3973 ANGLE = 22.2602 DIHED = 19.4245
+ 1-4 NB = 18.0383 1-4 EEL = -647.7182 VDWAALS = 2835.7906
+ EELEC = -21316.6250 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59529.7652
+ Density = 0.9965
+ DV/DL = -40.8793
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 292.19 PRESS = 0.0
+ Etot = -15605.1236 EKtot = 3467.0342 EPtot = -19072.1577
+ BOND = 24.6488 ANGLE = 23.1624 DIHED = 23.3680
+ 1-4 NB = 12.8800 1-4 EEL = -636.2837 VDWAALS = 2594.1879
+ EELEC = -21114.1210 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59956.1267
+ Density = 0.9894
+ DV/DL = -45.3138
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 292.19 PRESS = 0.0
+ Etot = -15605.1236 EKtot = 3467.0342 EPtot = -19072.1577
+ BOND = 24.6488 ANGLE = 23.1624 DIHED = 23.3680
+ 1-4 NB = 12.8800 1-4 EEL = -636.2837 VDWAALS = 2594.1879
+ EELEC = -21114.1210 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59956.1267
+ Density = 0.9894
+ DV/DL = -45.3138
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 298.59 PRESS = 0.0
+ Etot = -15478.3030 EKtot = 3542.9553 EPtot = -19021.2583
+ BOND = 27.4593 ANGLE = 26.2373 DIHED = 28.4456
+ 1-4 NB = 16.6714 1-4 EEL = -646.9450 VDWAALS = 2802.6731
+ EELEC = -21275.8001 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.3829
+ Density = 0.9917
+ DV/DL = -43.7434
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 298.59 PRESS = 0.0
+ Etot = -15478.3030 EKtot = 3542.9553 EPtot = -19021.2583
+ BOND = 27.4593 ANGLE = 26.2373 DIHED = 28.4456
+ 1-4 NB = 16.6714 1-4 EEL = -646.9450 VDWAALS = 2802.6731
+ EELEC = -21275.8001 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59822.3829
+ Density = 0.9917
+ DV/DL = -43.7434
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 296.26 PRESS = 0.0
+ Etot = -15595.0943 EKtot = 3515.2373 EPtot = -19110.3316
+ BOND = 22.3354 ANGLE = 18.8248 DIHED = 23.9201
+ 1-4 NB = 16.6327 1-4 EEL = -642.2577 VDWAALS = 2809.0865
+ EELEC = -21358.8733 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.9840
+ Density = 0.9883
+ DV/DL = -46.1244
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 296.26 PRESS = 0.0
+ Etot = -15595.0943 EKtot = 3515.2373 EPtot = -19110.3316
+ BOND = 22.3354 ANGLE = 18.8248 DIHED = 23.9201
+ 1-4 NB = 16.6327 1-4 EEL = -642.2577 VDWAALS = 2809.0865
+ EELEC = -21358.8733 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.9840
+ Density = 0.9883
+ DV/DL = -46.1244
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 299.62 PRESS = 0.0
+ Etot = -15404.3173 EKtot = 3555.1592 EPtot = -18959.4765
+ BOND = 27.5754 ANGLE = 23.6155 DIHED = 18.3032
+ 1-4 NB = 16.2224 1-4 EEL = -636.2038 VDWAALS = 2736.7463
+ EELEC = -21145.7354 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60390.1362
+ Density = 0.9823
+ DV/DL = -51.4050
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 299.62 PRESS = 0.0
+ Etot = -15404.3173 EKtot = 3555.1592 EPtot = -18959.4765
+ BOND = 27.5754 ANGLE = 23.6155 DIHED = 18.3032
+ 1-4 NB = 16.2224 1-4 EEL = -636.2038 VDWAALS = 2736.7463
+ EELEC = -21145.7354 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60390.1362
+ Density = 0.9823
+ DV/DL = -51.4050
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 295.31 PRESS = 0.0
+ Etot = -15369.7662 EKtot = 3504.0396 EPtot = -18873.8058
+ BOND = 21.7698 ANGLE = 27.1046 DIHED = 19.0672
+ 1-4 NB = 14.3799 1-4 EEL = -630.8805 VDWAALS = 2759.1514
+ EELEC = -21084.3981 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60579.9097
+ Density = 0.9793
+ DV/DL = -51.4785
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 295.31 PRESS = 0.0
+ Etot = -15369.7662 EKtot = 3504.0396 EPtot = -18873.8058
+ BOND = 21.7698 ANGLE = 27.1046 DIHED = 19.0672
+ 1-4 NB = 14.3799 1-4 EEL = -630.8805 VDWAALS = 2759.1514
+ EELEC = -21084.3981 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60579.9097
+ Density = 0.9793
+ DV/DL = -51.4785
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 302.19 PRESS = 0.0
+ Etot = -15336.4179 EKtot = 3585.6050 EPtot = -18922.0229
+ BOND = 12.9822 ANGLE = 32.5019 DIHED = 21.9880
+ 1-4 NB = 16.1707 1-4 EEL = -639.5190 VDWAALS = 2709.5426
+ EELEC = -21075.6893 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.5937
+ Density = 0.9883
+ DV/DL = -50.3604
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 302.19 PRESS = 0.0
+ Etot = -15336.4179 EKtot = 3585.6050 EPtot = -18922.0229
+ BOND = 12.9822 ANGLE = 32.5019 DIHED = 21.9880
+ 1-4 NB = 16.1707 1-4 EEL = -639.5190 VDWAALS = 2709.5426
+ EELEC = -21075.6893 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.5937
+ Density = 0.9883
+ DV/DL = -50.3604
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 299.94 PRESS = 0.0
+ Etot = -15446.3620 EKtot = 3558.9700 EPtot = -19005.3320
+ BOND = 23.9254 ANGLE = 22.1469 DIHED = 21.1903
+ 1-4 NB = 15.6001 1-4 EEL = -642.0943 VDWAALS = 2715.4996
+ EELEC = -21161.6000 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.5279
+ Density = 0.9854
+ DV/DL = -48.9863
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 299.94 PRESS = 0.0
+ Etot = -15446.3620 EKtot = 3558.9700 EPtot = -19005.3320
+ BOND = 23.9254 ANGLE = 22.1469 DIHED = 21.1903
+ 1-4 NB = 15.6001 1-4 EEL = -642.0943 VDWAALS = 2715.4996
+ EELEC = -21161.6000 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.5279
+ Density = 0.9854
+ DV/DL = -48.9863
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 294.10 PRESS = 0.0
+ Etot = -15618.4540 EKtot = 3489.5940 EPtot = -19108.0480
+ BOND = 23.7614 ANGLE = 22.7358 DIHED = 20.2253
+ 1-4 NB = 14.0307 1-4 EEL = -637.3185 VDWAALS = 2682.9562
+ EELEC = -21234.4390 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59627.5965
+ Density = 0.9949
+ DV/DL = -55.6213
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 294.10 PRESS = 0.0
+ Etot = -15618.4540 EKtot = 3489.5940 EPtot = -19108.0480
+ BOND = 23.7614 ANGLE = 22.7358 DIHED = 20.2253
+ 1-4 NB = 14.0307 1-4 EEL = -637.3185 VDWAALS = 2682.9562
+ EELEC = -21234.4390 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59627.5965
+ Density = 0.9949
+ DV/DL = -55.6213
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 299.93 PRESS = 0.0
+ Etot = -15498.1008 EKtot = 3558.8506 EPtot = -19056.9514
+ BOND = 18.5727 ANGLE = 24.9646 DIHED = 25.9032
+ 1-4 NB = 14.9295 1-4 EEL = -635.8169 VDWAALS = 2675.9492
+ EELEC = -21181.4536 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.7899
+ Density = 0.9882
+ DV/DL = -51.5923
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 299.93 PRESS = 0.0
+ Etot = -15498.1008 EKtot = 3558.8506 EPtot = -19056.9514
+ BOND = 18.5727 ANGLE = 24.9646 DIHED = 25.9032
+ 1-4 NB = 14.9295 1-4 EEL = -635.8169 VDWAALS = 2675.9492
+ EELEC = -21181.4536 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.7899
+ Density = 0.9882
+ DV/DL = -51.5923
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.25 PRESS = 0.0
+ Etot = -15503.2640 EKtot = 3527.0775 EPtot = -19030.3415
+ BOND = 21.4612 ANGLE = 23.6888 DIHED = 22.6543
+ 1-4 NB = 15.6042 1-4 EEL = -640.0050 VDWAALS = 2787.8033
+ EELEC = -21261.5483 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59948.4919
+ Density = 0.9896
+ DV/DL = -48.9527
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.86 PRESS = 0.0
+ Etot = 91.4446 EKtot = 45.7702 EPtot = 75.0933
+ BOND = 4.1108 ANGLE = 3.8873 DIHED = 3.4983
+ 1-4 NB = 1.4542 1-4 EEL = 4.2740 VDWAALS = 68.8649
+ EELEC = 117.6103 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 419.1207
+ Density = 0.0069
+ DV/DL = 3.7230
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.25 PRESS = 0.0
+ Etot = -15503.2640 EKtot = 3527.0775 EPtot = -19030.3415
+ BOND = 21.4612 ANGLE = 23.6888 DIHED = 22.6543
+ 1-4 NB = 15.6042 1-4 EEL = -640.0050 VDWAALS = 2787.8033
+ EELEC = -21261.5483 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59948.4919
+ Density = 0.9896
+ DV/DL = -48.9527
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.86 PRESS = 0.0
+ Etot = 91.4446 EKtot = 45.7702 EPtot = 75.0933
+ BOND = 4.1108 ANGLE = 3.8873 DIHED = 3.4983
+ 1-4 NB = 1.4542 1-4 EEL = 4.2740 VDWAALS = 68.8649
+ EELEC = 117.6103 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 419.1207
+ Density = 0.0069
+ DV/DL = 3.7230
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.86 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -48.4632
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -48.4632
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 295.10 PRESS = 0.0
+ Etot = -15521.0813 EKtot = 3501.4604 EPtot = -19022.5417
+ BOND = 25.5551 ANGLE = 20.4345 DIHED = 25.5892
+ 1-4 NB = 16.2539 1-4 EEL = -641.7803 VDWAALS = 2792.8812
+ EELEC = -21261.4753 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.1512
+ Density = 0.9902
+ DV/DL = -51.4409
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 295.10 PRESS = 0.0
+ Etot = -15521.0813 EKtot = 3501.4604 EPtot = -19022.5417
+ BOND = 25.5551 ANGLE = 20.4345 DIHED = 25.5892
+ 1-4 NB = 16.2539 1-4 EEL = -641.7803 VDWAALS = 2792.8812
+ EELEC = -21261.4753 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.1512
+ Density = 0.9902
+ DV/DL = -51.4409
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 303.04 PRESS = 0.0
+ Etot = -15454.9188 EKtot = 3595.7231 EPtot = -19050.6419
+ BOND = 16.9372 ANGLE = 21.0515 DIHED = 24.2330
+ 1-4 NB = 16.9941 1-4 EEL = -643.9420 VDWAALS = 2824.8466
+ EELEC = -21310.7623 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60153.4638
+ Density = 0.9862
+ DV/DL = -54.4110
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 303.04 PRESS = 0.0
+ Etot = -15454.9188 EKtot = 3595.7231 EPtot = -19050.6419
+ BOND = 16.9372 ANGLE = 21.0515 DIHED = 24.2330
+ 1-4 NB = 16.9941 1-4 EEL = -643.9420 VDWAALS = 2824.8466
+ EELEC = -21310.7623 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60153.4638
+ Density = 0.9862
+ DV/DL = -54.4110
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 294.48 PRESS = 0.0
+ Etot = -15573.8982 EKtot = 3494.1531 EPtot = -19068.0513
+ BOND = 16.9506 ANGLE = 28.3795 DIHED = 26.1517
+ 1-4 NB = 14.1742 1-4 EEL = -635.2624 VDWAALS = 2749.9444
+ EELEC = -21268.3892 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.1208
+ Density = 0.9912
+ DV/DL = -46.6493
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 294.48 PRESS = 0.0
+ Etot = -15573.8982 EKtot = 3494.1531 EPtot = -19068.0513
+ BOND = 16.9506 ANGLE = 28.3795 DIHED = 26.1517
+ 1-4 NB = 14.1742 1-4 EEL = -635.2624 VDWAALS = 2749.9444
+ EELEC = -21268.3892 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.1208
+ Density = 0.9912
+ DV/DL = -46.6493
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 301.14 PRESS = 0.0
+ Etot = -15541.1065 EKtot = 3573.1240 EPtot = -19114.2306
+ BOND = 19.4037 ANGLE = 17.5555 DIHED = 25.0297
+ 1-4 NB = 15.3228 1-4 EEL = -644.3077 VDWAALS = 2746.4691
+ EELEC = -21293.7036 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.7887
+ Density = 0.9923
+ DV/DL = -54.1725
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 301.14 PRESS = 0.0
+ Etot = -15541.1065 EKtot = 3573.1240 EPtot = -19114.2306
+ BOND = 19.4037 ANGLE = 17.5555 DIHED = 25.0297
+ 1-4 NB = 15.3228 1-4 EEL = -644.3077 VDWAALS = 2746.4691
+ EELEC = -21293.7036 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.7887
+ Density = 0.9923
+ DV/DL = -54.1725
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 298.08 PRESS = 0.0
+ Etot = -15631.7800 EKtot = 3536.8364 EPtot = -19168.6164
+ BOND = 21.1849 ANGLE = 24.7663 DIHED = 23.6650
+ 1-4 NB = 15.5033 1-4 EEL = -638.1341 VDWAALS = 2845.3592
+ EELEC = -21460.9610 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59213.5516
+ Density = 1.0019
+ DV/DL = -48.0665
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 298.08 PRESS = 0.0
+ Etot = -15631.7800 EKtot = 3536.8364 EPtot = -19168.6164
+ BOND = 21.1849 ANGLE = 24.7663 DIHED = 23.6650
+ 1-4 NB = 15.5033 1-4 EEL = -638.1341 VDWAALS = 2845.3592
+ EELEC = -21460.9610 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59213.5516
+ Density = 1.0019
+ DV/DL = -48.0665
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 300.77 PRESS = 0.0
+ Etot = -15579.8878 EKtot = 3568.8315 EPtot = -19148.7194
+ BOND = 17.4622 ANGLE = 29.2793 DIHED = 25.7061
+ 1-4 NB = 14.4457 1-4 EEL = -637.7874 VDWAALS = 2799.3414
+ EELEC = -21397.1667 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59640.7272
+ Density = 0.9947
+ DV/DL = -48.3051
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 300.77 PRESS = 0.0
+ Etot = -15579.8878 EKtot = 3568.8315 EPtot = -19148.7194
+ BOND = 17.4622 ANGLE = 29.2793 DIHED = 25.7061
+ 1-4 NB = 14.4457 1-4 EEL = -637.7874 VDWAALS = 2799.3414
+ EELEC = -21397.1667 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59640.7272
+ Density = 0.9947
+ DV/DL = -48.3051
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 302.25 PRESS = 0.0
+ Etot = -15450.2405 EKtot = 3586.3740 EPtot = -19036.6145
+ BOND = 16.3434 ANGLE = 23.4178 DIHED = 22.4993
+ 1-4 NB = 13.3692 1-4 EEL = -633.4047 VDWAALS = 2850.7375
+ EELEC = -21329.5770 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59679.5735
+ Density = 0.9940
+ DV/DL = -49.6663
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 302.25 PRESS = 0.0
+ Etot = -15450.2405 EKtot = 3586.3740 EPtot = -19036.6145
+ BOND = 16.3434 ANGLE = 23.4178 DIHED = 22.4993
+ 1-4 NB = 13.3692 1-4 EEL = -633.4047 VDWAALS = 2850.7375
+ EELEC = -21329.5770 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59679.5735
+ Density = 0.9940
+ DV/DL = -49.6663
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 296.80 PRESS = 0.0
+ Etot = -15556.0967 EKtot = 3521.7251 EPtot = -19077.8218
+ BOND = 21.2707 ANGLE = 16.9346 DIHED = 18.3981
+ 1-4 NB = 16.2440 1-4 EEL = -640.6016 VDWAALS = 2715.8270
+ EELEC = -21225.8945 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60541.0324
+ Density = 0.9799
+ DV/DL = -52.3445
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 296.80 PRESS = 0.0
+ Etot = -15556.0967 EKtot = 3521.7251 EPtot = -19077.8218
+ BOND = 21.2707 ANGLE = 16.9346 DIHED = 18.3981
+ 1-4 NB = 16.2440 1-4 EEL = -640.6016 VDWAALS = 2715.8270
+ EELEC = -21225.8945 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60541.0324
+ Density = 0.9799
+ DV/DL = -52.3445
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 294.61 PRESS = 0.0
+ Etot = -15532.6669 EKtot = 3495.6726 EPtot = -19028.3395
+ BOND = 17.3404 ANGLE = 26.4975 DIHED = 19.4551
+ 1-4 NB = 14.1850 1-4 EEL = -632.1079 VDWAALS = 2904.9359
+ EELEC = -21378.6455 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.1130
+ Density = 0.9902
+ DV/DL = -45.2129
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 294.61 PRESS = 0.0
+ Etot = -15532.6669 EKtot = 3495.6726 EPtot = -19028.3395
+ BOND = 17.3404 ANGLE = 26.4975 DIHED = 19.4551
+ 1-4 NB = 14.1850 1-4 EEL = -632.1079 VDWAALS = 2904.9359
+ EELEC = -21378.6455 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.1130
+ Density = 0.9902
+ DV/DL = -45.2129
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 304.36 PRESS = 0.0
+ Etot = -15369.1358 EKtot = 3611.3628 EPtot = -18980.4986
+ BOND = 15.5571 ANGLE = 21.4078 DIHED = 23.6158
+ 1-4 NB = 17.4398 1-4 EEL = -633.9281 VDWAALS = 2720.1936
+ EELEC = -21144.7845 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.9133
+ Density = 0.9827
+ DV/DL = -47.0065
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 304.36 PRESS = 0.0
+ Etot = -15369.1358 EKtot = 3611.3628 EPtot = -18980.4986
+ BOND = 15.5571 ANGLE = 21.4078 DIHED = 23.6158
+ 1-4 NB = 17.4398 1-4 EEL = -633.9281 VDWAALS = 2720.1936
+ EELEC = -21144.7845 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.9133
+ Density = 0.9827
+ DV/DL = -47.0065
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 300.38 PRESS = 0.0
+ Etot = -15540.3178 EKtot = 3564.1128 EPtot = -19104.4306
+ BOND = 24.1382 ANGLE = 24.3995 DIHED = 14.7652
+ 1-4 NB = 14.0231 1-4 EEL = -637.6628 VDWAALS = 2818.6361
+ EELEC = -21362.7298 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59261.9564
+ Density = 1.0010
+ DV/DL = -52.0873
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 300.38 PRESS = 0.0
+ Etot = -15540.3178 EKtot = 3564.1128 EPtot = -19104.4306
+ BOND = 24.1382 ANGLE = 24.3995 DIHED = 14.7652
+ 1-4 NB = 14.0231 1-4 EEL = -637.6628 VDWAALS = 2818.6361
+ EELEC = -21362.7298 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59261.9564
+ Density = 1.0010
+ DV/DL = -52.0873
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 293.30 PRESS = 0.0
+ Etot = -15603.0823 EKtot = 3480.2083 EPtot = -19083.2905
+ BOND = 18.9555 ANGLE = 17.4139 DIHED = 19.6203
+ 1-4 NB = 17.5717 1-4 EEL = -640.8832 VDWAALS = 2821.0561
+ EELEC = -21337.0249 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59779.3254
+ Density = 0.9924
+ DV/DL = -43.1594
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 293.30 PRESS = 0.0
+ Etot = -15603.0823 EKtot = 3480.2083 EPtot = -19083.2905
+ BOND = 18.9555 ANGLE = 17.4139 DIHED = 19.6203
+ 1-4 NB = 17.5717 1-4 EEL = -640.8832 VDWAALS = 2821.0561
+ EELEC = -21337.0249 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59779.3254
+ Density = 0.9924
+ DV/DL = -43.1594
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 303.35 PRESS = 0.0
+ Etot = -15458.7455 EKtot = 3599.4121 EPtot = -19058.1576
+ BOND = 22.6689 ANGLE = 23.9530 DIHED = 23.1733
+ 1-4 NB = 16.9048 1-4 EEL = -635.3824 VDWAALS = 2795.4915
+ EELEC = -21304.9667 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59838.2176
+ Density = 0.9914
+ DV/DL = -55.5718
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 303.35 PRESS = 0.0
+ Etot = -15458.7455 EKtot = 3599.4121 EPtot = -19058.1576
+ BOND = 22.6689 ANGLE = 23.9530 DIHED = 23.1733
+ 1-4 NB = 16.9048 1-4 EEL = -635.3824 VDWAALS = 2795.4915
+ EELEC = -21304.9667 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59838.2176
+ Density = 0.9914
+ DV/DL = -55.5718
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 301.70 PRESS = 0.0
+ Etot = -15443.8103 EKtot = 3579.7773 EPtot = -19023.5876
+ BOND = 30.8766 ANGLE = 28.2878 DIHED = 25.1218
+ 1-4 NB = 17.3139 1-4 EEL = -650.3926 VDWAALS = 2776.9932
+ EELEC = -21251.7884 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60207.7503
+ Density = 0.9853
+ DV/DL = -49.3214
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 301.70 PRESS = 0.0
+ Etot = -15443.8103 EKtot = 3579.7773 EPtot = -19023.5876
+ BOND = 30.8766 ANGLE = 28.2878 DIHED = 25.1218
+ 1-4 NB = 17.3139 1-4 EEL = -650.3926 VDWAALS = 2776.9932
+ EELEC = -21251.7884 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60207.7503
+ Density = 0.9853
+ DV/DL = -49.3214
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 298.79 PRESS = 0.0
+ Etot = -15549.9935 EKtot = 3545.2935 EPtot = -19095.2870
+ BOND = 20.4021 ANGLE = 22.5811 DIHED = 20.9060
+ 1-4 NB = 13.4684 1-4 EEL = -636.5879 VDWAALS = 2839.6380
+ EELEC = -21375.6947 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.1247
+ Density = 0.9896
+ DV/DL = -51.3114
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 298.79 PRESS = 0.0
+ Etot = -15549.9935 EKtot = 3545.2935 EPtot = -19095.2870
+ BOND = 20.4021 ANGLE = 22.5811 DIHED = 20.9060
+ 1-4 NB = 13.4684 1-4 EEL = -636.5879 VDWAALS = 2839.6380
+ EELEC = -21375.6947 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.1247
+ Density = 0.9896
+ DV/DL = -51.3114
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 298.88 PRESS = 0.0
+ Etot = -15517.7246 EKtot = 3546.3359 EPtot = -19064.0605
+ BOND = 14.5450 ANGLE = 25.2252 DIHED = 21.2222
+ 1-4 NB = 14.4499 1-4 EEL = -638.3286 VDWAALS = 2884.3361
+ EELEC = -21385.5104 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60438.9909
+ Density = 0.9815
+ DV/DL = -49.3635
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 298.88 PRESS = 0.0
+ Etot = -15517.7246 EKtot = 3546.3359 EPtot = -19064.0605
+ BOND = 14.5450 ANGLE = 25.2252 DIHED = 21.2222
+ 1-4 NB = 14.4499 1-4 EEL = -638.3286 VDWAALS = 2884.3361
+ EELEC = -21385.5104 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60438.9909
+ Density = 0.9815
+ DV/DL = -49.3635
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 294.72 PRESS = 0.0
+ Etot = -15542.4575 EKtot = 3497.0239 EPtot = -19039.4814
+ BOND = 25.5540 ANGLE = 25.0640 DIHED = 27.1473
+ 1-4 NB = 15.1187 1-4 EEL = -639.4953 VDWAALS = 2936.6150
+ EELEC = -21429.4853 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.5454
+ Density = 0.9877
+ DV/DL = -46.1288
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 294.72 PRESS = 0.0
+ Etot = -15542.4575 EKtot = 3497.0239 EPtot = -19039.4814
+ BOND = 25.5540 ANGLE = 25.0640 DIHED = 27.1473
+ 1-4 NB = 15.1187 1-4 EEL = -639.4953 VDWAALS = 2936.6150
+ EELEC = -21429.4853 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.5454
+ Density = 0.9877
+ DV/DL = -46.1288
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 298.79 PRESS = 0.0
+ Etot = -15403.3626 EKtot = 3545.2781 EPtot = -18948.6407
+ BOND = 27.1299 ANGLE = 32.1234 DIHED = 20.3906
+ 1-4 NB = 13.5135 1-4 EEL = -644.3632 VDWAALS = 2757.6185
+ EELEC = -21155.0533 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.4202
+ Density = 0.9902
+ DV/DL = -55.9045
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 298.79 PRESS = 0.0
+ Etot = -15403.3629 EKtot = 3545.2778 EPtot = -18948.6407
+ BOND = 27.1299 ANGLE = 32.1234 DIHED = 20.3906
+ 1-4 NB = 13.5135 1-4 EEL = -644.3632 VDWAALS = 2757.6185
+ EELEC = -21155.0533 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.4202
+ Density = 0.9902
+ DV/DL = -55.9045
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 300.73 PRESS = 0.0
+ Etot = -15514.7774 EKtot = 3568.3440 EPtot = -19083.1214
+ BOND = 14.5907 ANGLE = 23.5196 DIHED = 26.0980
+ 1-4 NB = 15.8355 1-4 EEL = -641.8075 VDWAALS = 2954.9662
+ EELEC = -21476.3238 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59554.6093
+ Density = 0.9961
+ DV/DL = -52.5711
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 300.73 PRESS = 0.0
+ Etot = -15514.7774 EKtot = 3568.3440 EPtot = -19083.1214
+ BOND = 14.5907 ANGLE = 23.5196 DIHED = 26.0980
+ 1-4 NB = 15.8355 1-4 EEL = -641.8075 VDWAALS = 2954.9662
+ EELEC = -21476.3238 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59554.6093
+ Density = 0.9961
+ DV/DL = -52.5711
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 289.34 PRESS = 0.0
+ Etot = -15545.6887 EKtot = 3433.1936 EPtot = -18978.8823
+ BOND = 20.3278 ANGLE = 29.7008 DIHED = 25.4404
+ 1-4 NB = 14.9358 1-4 EEL = -640.8730 VDWAALS = 2791.8910
+ EELEC = -21220.3050 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.3988
+ Density = 0.9833
+ DV/DL = -45.9911
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 289.34 PRESS = 0.0
+ Etot = -15545.6887 EKtot = 3433.1936 EPtot = -18978.8823
+ BOND = 20.3278 ANGLE = 29.7008 DIHED = 25.4404
+ 1-4 NB = 14.9358 1-4 EEL = -640.8730 VDWAALS = 2791.8910
+ EELEC = -21220.3050 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.3988
+ Density = 0.9833
+ DV/DL = -45.9911
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 298.25 PRESS = 0.0
+ Etot = -15589.9122 EKtot = 3538.9155 EPtot = -19128.8277
+ BOND = 19.3878 ANGLE = 20.4543 DIHED = 18.9848
+ 1-4 NB = 15.8049 1-4 EEL = -639.0222 VDWAALS = 2746.0450
+ EELEC = -21310.4825 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59701.0629
+ Density = 0.9937
+ DV/DL = -45.2594
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 298.25 PRESS = 0.0
+ Etot = -15589.9122 EKtot = 3538.9155 EPtot = -19128.8277
+ BOND = 19.3878 ANGLE = 20.4543 DIHED = 18.9848
+ 1-4 NB = 15.8049 1-4 EEL = -639.0222 VDWAALS = 2746.0450
+ EELEC = -21310.4825 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59701.0629
+ Density = 0.9937
+ DV/DL = -45.2594
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 301.21 PRESS = 0.0
+ Etot = -15482.7330 EKtot = 3574.0576 EPtot = -19056.7906
+ BOND = 25.1941 ANGLE = 20.4635 DIHED = 20.3336
+ 1-4 NB = 18.0718 1-4 EEL = -637.4930 VDWAALS = 2751.0942
+ EELEC = -21254.4548 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.2173
+ Density = 0.9863
+ DV/DL = -45.6917
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 301.21 PRESS = 0.0
+ Etot = -15482.7330 EKtot = 3574.0576 EPtot = -19056.7906
+ BOND = 25.1941 ANGLE = 20.4635 DIHED = 20.3336
+ 1-4 NB = 18.0718 1-4 EEL = -637.4930 VDWAALS = 2751.0942
+ EELEC = -21254.4548 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.2173
+ Density = 0.9863
+ DV/DL = -45.6917
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 302.16 PRESS = 0.0
+ Etot = -15323.0428 EKtot = 3585.2761 EPtot = -18908.3190
+ BOND = 30.9024 ANGLE = 29.5299 DIHED = 26.2180
+ 1-4 NB = 15.3615 1-4 EEL = -642.1308 VDWAALS = 2780.0792
+ EELEC = -21148.2790 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.4584
+ Density = 0.9854
+ DV/DL = -53.1602
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 302.16 PRESS = 0.0
+ Etot = -15323.0428 EKtot = 3585.2761 EPtot = -18908.3190
+ BOND = 30.9024 ANGLE = 29.5299 DIHED = 26.2180
+ 1-4 NB = 15.3615 1-4 EEL = -642.1308 VDWAALS = 2780.0792
+ EELEC = -21148.2790 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.4584
+ Density = 0.9854
+ DV/DL = -53.1602
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 299.50 PRESS = 0.0
+ Etot = -15465.7296 EKtot = 3553.7393 EPtot = -19019.4688
+ BOND = 20.6360 ANGLE = 15.5263 DIHED = 17.0349
+ 1-4 NB = 16.2256 1-4 EEL = -640.6443 VDWAALS = 2694.6777
+ EELEC = -21142.9251 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.5387
+ Density = 0.9848
+ DV/DL = -48.4627
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 299.50 PRESS = 0.0
+ Etot = -15465.7296 EKtot = 3553.7393 EPtot = -19019.4688
+ BOND = 20.6360 ANGLE = 15.5263 DIHED = 17.0349
+ 1-4 NB = 16.2256 1-4 EEL = -640.6443 VDWAALS = 2694.6777
+ EELEC = -21142.9251 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.5387
+ Density = 0.9848
+ DV/DL = -48.4627
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 291.31 PRESS = 0.0
+ Etot = -15655.9960 EKtot = 3456.5657 EPtot = -19112.5617
+ BOND = 21.3139 ANGLE = 21.7032 DIHED = 19.8693
+ 1-4 NB = 14.2470 1-4 EEL = -637.0802 VDWAALS = 2796.1969
+ EELEC = -21348.8118 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60008.5019
+ Density = 0.9886
+ DV/DL = -43.9656
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 291.31 PRESS = 0.0
+ Etot = -15655.9960 EKtot = 3456.5657 EPtot = -19112.5617
+ BOND = 21.3139 ANGLE = 21.7032 DIHED = 19.8693
+ 1-4 NB = 14.2470 1-4 EEL = -637.0802 VDWAALS = 2796.1969
+ EELEC = -21348.8118 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60008.5019
+ Density = 0.9886
+ DV/DL = -43.9656
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 297.40 PRESS = 0.0
+ Etot = -15551.5002 EKtot = 3528.8589 EPtot = -19080.3590
+ BOND = 26.8605 ANGLE = 20.8117 DIHED = 23.1636
+ 1-4 NB = 13.8486 1-4 EEL = -628.6622 VDWAALS = 2625.0769
+ EELEC = -21161.4582 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60530.1966
+ Density = 0.9801
+ DV/DL = -49.3987
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 297.40 PRESS = 0.0
+ Etot = -15551.5002 EKtot = 3528.8589 EPtot = -19080.3590
+ BOND = 26.8605 ANGLE = 20.8117 DIHED = 23.1636
+ 1-4 NB = 13.8486 1-4 EEL = -628.6622 VDWAALS = 2625.0769
+ EELEC = -21161.4582 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60530.1966
+ Density = 0.9801
+ DV/DL = -49.3987
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 298.55 PRESS = 0.0
+ Etot = -15334.7659 EKtot = 3542.4316 EPtot = -18877.1975
+ BOND = 19.5538 ANGLE = 30.9229 DIHED = 20.6208
+ 1-4 NB = 14.2048 1-4 EEL = -640.5773 VDWAALS = 2716.3457
+ EELEC = -21038.2683 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60856.2689
+ Density = 0.9748
+ DV/DL = -46.2407
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 298.55 PRESS = 0.0
+ Etot = -15334.7659 EKtot = 3542.4316 EPtot = -18877.1975
+ BOND = 19.5538 ANGLE = 30.9229 DIHED = 20.6208
+ 1-4 NB = 14.2048 1-4 EEL = -640.5773 VDWAALS = 2716.3457
+ EELEC = -21038.2683 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60856.2689
+ Density = 0.9748
+ DV/DL = -46.2407
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 297.71 PRESS = 0.0
+ Etot = -15502.7213 EKtot = 3532.5391 EPtot = -19035.2604
+ BOND = 28.6462 ANGLE = 26.6713 DIHED = 16.8973
+ 1-4 NB = 15.4187 1-4 EEL = -639.0882 VDWAALS = 2779.4055
+ EELEC = -21263.2111 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60738.1471
+ Density = 0.9767
+ DV/DL = -49.5295
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 297.71 PRESS = 0.0
+ Etot = -15502.7213 EKtot = 3532.5391 EPtot = -19035.2604
+ BOND = 28.6462 ANGLE = 26.6713 DIHED = 16.8973
+ 1-4 NB = 15.4187 1-4 EEL = -639.0882 VDWAALS = 2779.4055
+ EELEC = -21263.2111 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60738.1471
+ Density = 0.9767
+ DV/DL = -49.5295
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 292.53 PRESS = 0.0
+ Etot = -15406.6788 EKtot = 3471.0430 EPtot = -18877.7217
+ BOND = 28.6820 ANGLE = 20.4115 DIHED = 21.6356
+ 1-4 NB = 16.6766 1-4 EEL = -649.1647 VDWAALS = 2771.6003
+ EELEC = -21087.5630 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60249.4937
+ Density = 0.9846
+ DV/DL = -49.2518
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 292.53 PRESS = 0.0
+ Etot = -15406.6788 EKtot = 3471.0430 EPtot = -18877.7217
+ BOND = 28.6820 ANGLE = 20.4115 DIHED = 21.6356
+ 1-4 NB = 16.6766 1-4 EEL = -649.1647 VDWAALS = 2771.6003
+ EELEC = -21087.5630 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60249.4937
+ Density = 0.9846
+ DV/DL = -49.2518
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 295.57 PRESS = 0.0
+ Etot = -15521.0606 EKtot = 3507.0498 EPtot = -19028.1104
+ BOND = 20.6054 ANGLE = 26.4074 DIHED = 17.7241
+ 1-4 NB = 14.5574 1-4 EEL = -643.5454 VDWAALS = 2724.1451
+ EELEC = -21188.0043 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.1206
+ Density = 0.9900
+ DV/DL = -49.4761
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 295.57 PRESS = 0.0
+ Etot = -15521.0606 EKtot = 3507.0498 EPtot = -19028.1104
+ BOND = 20.6054 ANGLE = 26.4074 DIHED = 17.7241
+ 1-4 NB = 14.5574 1-4 EEL = -643.5454 VDWAALS = 2724.1451
+ EELEC = -21188.0043 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.1206
+ Density = 0.9900
+ DV/DL = -49.4761
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 297.75 PRESS = 0.0
+ Etot = -15495.4343 EKtot = 3532.9814 EPtot = -19028.4158
+ BOND = 24.6982 ANGLE = 21.9863 DIHED = 25.4751
+ 1-4 NB = 15.2303 1-4 EEL = -638.3821 VDWAALS = 2898.7827
+ EELEC = -21376.2062 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59651.7711
+ Density = 0.9945
+ DV/DL = -49.4209
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 297.75 PRESS = 0.0
+ Etot = -15495.4343 EKtot = 3532.9814 EPtot = -19028.4158
+ BOND = 24.6982 ANGLE = 21.9863 DIHED = 25.4751
+ 1-4 NB = 15.2303 1-4 EEL = -638.3821 VDWAALS = 2898.7827
+ EELEC = -21376.2062 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59651.7711
+ Density = 0.9945
+ DV/DL = -49.4209
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 299.28 PRESS = 0.0
+ Etot = -15312.9843 EKtot = 3551.0928 EPtot = -18864.0771
+ BOND = 28.2436 ANGLE = 24.3265 DIHED = 25.1574
+ 1-4 NB = 17.0250 1-4 EEL = -646.0989 VDWAALS = 2735.3955
+ EELEC = -21048.1262 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59599.0253
+ Density = 0.9954
+ DV/DL = -41.2976
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 299.28 PRESS = 0.0
+ Etot = -15312.9843 EKtot = 3551.0928 EPtot = -18864.0771
+ BOND = 28.2436 ANGLE = 24.3265 DIHED = 25.1574
+ 1-4 NB = 17.0250 1-4 EEL = -646.0989 VDWAALS = 2735.3955
+ EELEC = -21048.1262 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59599.0253
+ Density = 0.9954
+ DV/DL = -41.2976
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 294.96 PRESS = 0.0
+ Etot = -15572.2524 EKtot = 3499.8477 EPtot = -19072.1000
+ BOND = 19.5816 ANGLE = 29.1916 DIHED = 24.5172
+ 1-4 NB = 16.8810 1-4 EEL = -641.3064 VDWAALS = 2734.1378
+ EELEC = -21255.1029 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.0353
+ Density = 0.9904
+ DV/DL = -53.9845
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 294.96 PRESS = 0.0
+ Etot = -15572.2524 EKtot = 3499.8477 EPtot = -19072.1000
+ BOND = 19.5816 ANGLE = 29.1916 DIHED = 24.5172
+ 1-4 NB = 16.8810 1-4 EEL = -641.3064 VDWAALS = 2734.1378
+ EELEC = -21255.1029 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.0353
+ Density = 0.9904
+ DV/DL = -53.9845
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 293.81 PRESS = 0.0
+ Etot = -15446.0577 EKtot = 3486.1973 EPtot = -18932.2550
+ BOND = 23.3976 ANGLE = 26.0969 DIHED = 23.1915
+ 1-4 NB = 15.5504 1-4 EEL = -636.6025 VDWAALS = 2744.6209
+ EELEC = -21128.5097 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59867.2549
+ Density = 0.9909
+ DV/DL = -55.6760
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 293.81 PRESS = 0.0
+ Etot = -15446.0577 EKtot = 3486.1973 EPtot = -18932.2550
+ BOND = 23.3976 ANGLE = 26.0969 DIHED = 23.1915
+ 1-4 NB = 15.5504 1-4 EEL = -636.6025 VDWAALS = 2744.6209
+ EELEC = -21128.5097 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59867.2549
+ Density = 0.9909
+ DV/DL = -55.6760
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 298.45 PRESS = 0.0
+ Etot = -15495.7075 EKtot = 3541.2314 EPtot = -19036.9390
+ BOND = 29.0447 ANGLE = 35.9916 DIHED = 24.7116
+ 1-4 NB = 13.7891 1-4 EEL = -642.8561 VDWAALS = 2802.5183
+ EELEC = -21300.1381 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59816.0506
+ Density = 0.9918
+ DV/DL = -44.8421
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 298.45 PRESS = 0.0
+ Etot = -15495.7075 EKtot = 3541.2314 EPtot = -19036.9390
+ BOND = 29.0447 ANGLE = 35.9916 DIHED = 24.7116
+ 1-4 NB = 13.7891 1-4 EEL = -642.8561 VDWAALS = 2802.5183
+ EELEC = -21300.1381 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59816.0506
+ Density = 0.9918
+ DV/DL = -44.8421
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 296.24 PRESS = 0.0
+ Etot = -15583.0347 EKtot = 3515.0312 EPtot = -19098.0659
+ BOND = 20.2961 ANGLE = 20.5620 DIHED = 37.0383
+ 1-4 NB = 15.1831 1-4 EEL = -644.1965 VDWAALS = 2855.9913
+ EELEC = -21402.9402 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59726.7591
+ Density = 0.9932
+ DV/DL = -41.0577
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 296.24 PRESS = 0.0
+ Etot = -15583.0347 EKtot = 3515.0312 EPtot = -19098.0659
+ BOND = 20.2961 ANGLE = 20.5620 DIHED = 37.0383
+ 1-4 NB = 15.1831 1-4 EEL = -644.1965 VDWAALS = 2855.9913
+ EELEC = -21402.9402 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59726.7591
+ Density = 0.9932
+ DV/DL = -41.0577
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 291.16 PRESS = 0.0
+ Etot = -15655.1493 EKtot = 3454.8040 EPtot = -19109.9533
+ BOND = 21.5306 ANGLE = 23.0444 DIHED = 25.6156
+ 1-4 NB = 17.3805 1-4 EEL = -640.9642 VDWAALS = 2734.0874
+ EELEC = -21290.6475 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59844.1784
+ Density = 0.9913
+ DV/DL = -48.6428
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 291.16 PRESS = 0.0
+ Etot = -15655.1493 EKtot = 3454.8040 EPtot = -19109.9533
+ BOND = 21.5306 ANGLE = 23.0444 DIHED = 25.6156
+ 1-4 NB = 17.3805 1-4 EEL = -640.9642 VDWAALS = 2734.0874
+ EELEC = -21290.6475 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59844.1784
+ Density = 0.9913
+ DV/DL = -48.6428
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 297.58 PRESS = 0.0
+ Etot = -15390.7333 EKtot = 3530.9399 EPtot = -18921.6732
+ BOND = 18.0265 ANGLE = 36.1100 DIHED = 23.3725
+ 1-4 NB = 14.2309 1-4 EEL = -637.1363 VDWAALS = 2815.9929
+ EELEC = -21192.2696 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.0928
+ Density = 0.9875
+ DV/DL = -51.5572
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 297.58 PRESS = 0.0
+ Etot = -15390.7333 EKtot = 3530.9399 EPtot = -18921.6732
+ BOND = 18.0265 ANGLE = 36.1100 DIHED = 23.3725
+ 1-4 NB = 14.2309 1-4 EEL = -637.1363 VDWAALS = 2815.9929
+ EELEC = -21192.2696 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.0928
+ Density = 0.9875
+ DV/DL = -51.5572
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 297.28 PRESS = 0.0
+ Etot = -15347.7337 EKtot = 3527.4236 EPtot = -18875.1573
+ BOND = 21.9236 ANGLE = 27.3396 DIHED = 28.4701
+ 1-4 NB = 16.0496 1-4 EEL = -645.9565 VDWAALS = 2731.0373
+ EELEC = -21054.0210 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60311.6127
+ Density = 0.9836
+ DV/DL = -43.1764
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 297.28 PRESS = 0.0
+ Etot = -15347.7337 EKtot = 3527.4236 EPtot = -18875.1573
+ BOND = 21.9236 ANGLE = 27.3396 DIHED = 28.4701
+ 1-4 NB = 16.0496 1-4 EEL = -645.9565 VDWAALS = 2731.0373
+ EELEC = -21054.0210 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60311.6127
+ Density = 0.9836
+ DV/DL = -43.1764
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 299.03 PRESS = 0.0
+ Etot = -15408.1982 EKtot = 3548.1431 EPtot = -18956.3413
+ BOND = 18.1069 ANGLE = 29.5879 DIHED = 21.2079
+ 1-4 NB = 13.2283 1-4 EEL = -640.1665 VDWAALS = 2768.0826
+ EELEC = -21166.3883 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.3248
+ Density = 0.9901
+ DV/DL = -46.8207
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 299.03 PRESS = 0.0
+ Etot = -15408.1982 EKtot = 3548.1431 EPtot = -18956.3413
+ BOND = 18.1069 ANGLE = 29.5879 DIHED = 21.2079
+ 1-4 NB = 13.2283 1-4 EEL = -640.1665 VDWAALS = 2768.0826
+ EELEC = -21166.3883 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.3248
+ Density = 0.9901
+ DV/DL = -46.8207
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 298.66 PRESS = 0.0
+ Etot = -15531.9385 EKtot = 3543.7241 EPtot = -19075.6626
+ BOND = 26.6766 ANGLE = 18.3568 DIHED = 25.9942
+ 1-4 NB = 14.1245 1-4 EEL = -641.4510 VDWAALS = 3003.7037
+ EELEC = -21523.0673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59539.9739
+ Density = 0.9964
+ DV/DL = -45.3558
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 298.66 PRESS = 0.0
+ Etot = -15531.9385 EKtot = 3543.7241 EPtot = -19075.6626
+ BOND = 26.6766 ANGLE = 18.3568 DIHED = 25.9942
+ 1-4 NB = 14.1245 1-4 EEL = -641.4510 VDWAALS = 3003.7037
+ EELEC = -21523.0673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59539.9739
+ Density = 0.9964
+ DV/DL = -45.3558
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 299.24 PRESS = 0.0
+ Etot = -15578.3209 EKtot = 3550.6838 EPtot = -19129.0048
+ BOND = 23.3584 ANGLE = 15.3576 DIHED = 24.3171
+ 1-4 NB = 16.4632 1-4 EEL = -637.1710 VDWAALS = 2814.1891
+ EELEC = -21385.5192 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59616.9734
+ Density = 0.9951
+ DV/DL = -48.7988
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 299.24 PRESS = 0.0
+ Etot = -15578.3209 EKtot = 3550.6838 EPtot = -19129.0048
+ BOND = 23.3584 ANGLE = 15.3576 DIHED = 24.3171
+ 1-4 NB = 16.4632 1-4 EEL = -637.1710 VDWAALS = 2814.1891
+ EELEC = -21385.5192 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59616.9734
+ Density = 0.9951
+ DV/DL = -48.7988
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 295.42 PRESS = 0.0
+ Etot = -15548.4218 EKtot = 3505.2654 EPtot = -19053.6872
+ BOND = 23.3785 ANGLE = 21.8221 DIHED = 19.8638
+ 1-4 NB = 15.2744 1-4 EEL = -641.7288 VDWAALS = 2747.5435
+ EELEC = -21239.8407 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.2148
+ Density = 0.9907
+ DV/DL = -51.8786
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 295.42 PRESS = 0.0
+ Etot = -15548.4218 EKtot = 3505.2654 EPtot = -19053.6872
+ BOND = 23.3785 ANGLE = 21.8221 DIHED = 19.8638
+ 1-4 NB = 15.2744 1-4 EEL = -641.7288 VDWAALS = 2747.5435
+ EELEC = -21239.8407 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.2148
+ Density = 0.9907
+ DV/DL = -51.8786
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 295.41 PRESS = 0.0
+ Etot = -15437.1570 EKtot = 3505.1848 EPtot = -18942.3418
+ BOND = 35.9421 ANGLE = 22.2540 DIHED = 19.4287
+ 1-4 NB = 16.5707 1-4 EEL = -641.9351 VDWAALS = 2767.0755
+ EELEC = -21161.6777 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.6542
+ Density = 0.9959
+ DV/DL = -53.3817
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 295.41 PRESS = 0.0
+ Etot = -15437.1570 EKtot = 3505.1848 EPtot = -18942.3418
+ BOND = 35.9421 ANGLE = 22.2540 DIHED = 19.4287
+ 1-4 NB = 16.5707 1-4 EEL = -641.9351 VDWAALS = 2767.0755
+ EELEC = -21161.6777 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.6542
+ Density = 0.9959
+ DV/DL = -53.3817
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 297.30 PRESS = 0.0
+ Etot = -15538.3114 EKtot = 3527.6655 EPtot = -19065.9769
+ BOND = 20.3255 ANGLE = 22.7739 DIHED = 26.0794
+ 1-4 NB = 13.2831 1-4 EEL = -642.2511 VDWAALS = 2708.5861
+ EELEC = -21214.7737 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59112.1577
+ Density = 1.0036
+ DV/DL = -50.0170
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 297.30 PRESS = 0.0
+ Etot = -15538.3114 EKtot = 3527.6655 EPtot = -19065.9769
+ BOND = 20.3255 ANGLE = 22.7739 DIHED = 26.0794
+ 1-4 NB = 13.2831 1-4 EEL = -642.2511 VDWAALS = 2708.5861
+ EELEC = -21214.7737 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59112.1577
+ Density = 1.0036
+ DV/DL = -50.0170
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 300.60 PRESS = 0.0
+ Etot = -15389.0594 EKtot = 3566.8228 EPtot = -18955.8822
+ BOND = 24.8913 ANGLE = 23.2641 DIHED = 27.1918
+ 1-4 NB = 16.0334 1-4 EEL = -638.9185 VDWAALS = 2746.1497
+ EELEC = -21154.4940 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59456.6088
+ Density = 0.9978
+ DV/DL = -44.2009
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 300.60 PRESS = 0.0
+ Etot = -15389.0594 EKtot = 3566.8228 EPtot = -18955.8822
+ BOND = 24.8913 ANGLE = 23.2641 DIHED = 27.1918
+ 1-4 NB = 16.0334 1-4 EEL = -638.9185 VDWAALS = 2746.1497
+ EELEC = -21154.4940 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59456.6088
+ Density = 0.9978
+ DV/DL = -44.2009
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 298.68 PRESS = 0.0
+ Etot = -15535.9046 EKtot = 3544.0393 EPtot = -19079.9439
+ BOND = 24.2173 ANGLE = 34.3877 DIHED = 27.2782
+ 1-4 NB = 14.7360 1-4 EEL = -648.3780 VDWAALS = 2842.7361
+ EELEC = -21374.9213 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59501.7928
+ Density = 0.9970
+ DV/DL = -48.4355
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 298.68 PRESS = 0.0
+ Etot = -15535.9046 EKtot = 3544.0393 EPtot = -19079.9439
+ BOND = 24.2173 ANGLE = 34.3877 DIHED = 27.2782
+ 1-4 NB = 14.7360 1-4 EEL = -648.3780 VDWAALS = 2842.7361
+ EELEC = -21374.9213 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59501.7928
+ Density = 0.9970
+ DV/DL = -48.4355
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 302.46 PRESS = 0.0
+ Etot = -15485.3494 EKtot = 3588.8330 EPtot = -19074.1824
+ BOND = 22.9069 ANGLE = 16.7200 DIHED = 24.0356
+ 1-4 NB = 15.3981 1-4 EEL = -642.4427 VDWAALS = 2732.9704
+ EELEC = -21243.7706 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60225.0031
+ Density = 0.9850
+ DV/DL = -48.6564
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 302.46 PRESS = 0.0
+ Etot = -15485.3494 EKtot = 3588.8330 EPtot = -19074.1824
+ BOND = 22.9069 ANGLE = 16.7200 DIHED = 24.0356
+ 1-4 NB = 15.3981 1-4 EEL = -642.4427 VDWAALS = 2732.9704
+ EELEC = -21243.7706 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60225.0031
+ Density = 0.9850
+ DV/DL = -48.6564
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 290.07 PRESS = 0.0
+ Etot = -15580.6471 EKtot = 3441.8726 EPtot = -19022.5196
+ BOND = 28.5382 ANGLE = 17.8184 DIHED = 21.8552
+ 1-4 NB = 14.6642 1-4 EEL = -634.9543 VDWAALS = 2722.0273
+ EELEC = -21192.4686 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60784.0740
+ Density = 0.9760
+ DV/DL = -48.3481
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 290.07 PRESS = 0.0
+ Etot = -15580.6471 EKtot = 3441.8726 EPtot = -19022.5196
+ BOND = 28.5382 ANGLE = 17.8184 DIHED = 21.8552
+ 1-4 NB = 14.6642 1-4 EEL = -634.9543 VDWAALS = 2722.0273
+ EELEC = -21192.4686 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60784.0740
+ Density = 0.9760
+ DV/DL = -48.3481
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15398.2711 EKtot = 3531.7927 EPtot = -18930.0638
+ BOND = 20.6471 ANGLE = 24.0147 DIHED = 25.8201
+ 1-4 NB = 14.5629 1-4 EEL = -631.5326 VDWAALS = 2793.7454
+ EELEC = -21177.3213 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.6926
+ Density = 0.9825
+ DV/DL = -52.3695
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15398.2711 EKtot = 3531.7927 EPtot = -18930.0638
+ BOND = 20.6471 ANGLE = 24.0147 DIHED = 25.8201
+ 1-4 NB = 14.5629 1-4 EEL = -631.5326 VDWAALS = 2793.7454
+ EELEC = -21177.3213 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.6926
+ Density = 0.9825
+ DV/DL = -52.3695
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.55 PRESS = 0.0
+ Etot = -15494.7109 EKtot = 3530.5540 EPtot = -19025.2649
+ BOND = 21.6773 ANGLE = 23.7421 DIHED = 23.7843
+ 1-4 NB = 15.3472 1-4 EEL = -640.4150 VDWAALS = 2783.8554
+ EELEC = -21253.2562 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.4401
+ Density = 0.9898
+ DV/DL = -48.2756
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.67 PRESS = 0.0
+ Etot = 79.6788 EKtot = 43.4968 EPtot = 67.5862
+ BOND = 4.0927 ANGLE = 3.9223 DIHED = 3.8637
+ 1-4 NB = 1.4790 1-4 EEL = 4.4418 VDWAALS = 67.4327
+ EELEC = 107.0036 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 387.2651
+ Density = 0.0064
+ DV/DL = 3.7261
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.55 PRESS = 0.0
+ Etot = -15494.7109 EKtot = 3530.5540 EPtot = -19025.2649
+ BOND = 21.6773 ANGLE = 23.7421 DIHED = 23.7843
+ 1-4 NB = 15.3472 1-4 EEL = -640.4150 VDWAALS = 2783.8554
+ EELEC = -21253.2562 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.4401
+ Density = 0.9898
+ DV/DL = -48.2756
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.67 PRESS = 0.0
+ Etot = 79.6788 EKtot = 43.4968 EPtot = 67.5862
+ BOND = 4.0927 ANGLE = 3.9223 DIHED = 3.8637
+ 1-4 NB = 1.4790 1-4 EEL = 4.4418 VDWAALS = 67.4327
+ EELEC = 107.0036 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 387.2651
+ Density = 0.0064
+ DV/DL = 3.7261
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.67 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -47.7932
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -47.7932
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 300.74 PRESS = 0.0
+ Etot = -15393.7619 EKtot = 3568.4541 EPtot = -18962.2160
+ BOND = 23.0271 ANGLE = 25.0708 DIHED = 19.0456
+ 1-4 NB = 15.1542 1-4 EEL = -636.0936 VDWAALS = 2747.1743
+ EELEC = -21155.5944 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.7112
+ Density = 0.9854
+ DV/DL = -50.0598
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 300.74 PRESS = 0.0
+ Etot = -15393.7619 EKtot = 3568.4541 EPtot = -18962.2160
+ BOND = 23.0271 ANGLE = 25.0708 DIHED = 19.0456
+ 1-4 NB = 15.1542 1-4 EEL = -636.0936 VDWAALS = 2747.1743
+ EELEC = -21155.5944 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.7112
+ Density = 0.9854
+ DV/DL = -50.0598
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 296.86 PRESS = 0.0
+ Etot = -15562.2327 EKtot = 3522.3408 EPtot = -19084.5735
+ BOND = 28.0598 ANGLE = 25.6343 DIHED = 20.5126
+ 1-4 NB = 17.9949 1-4 EEL = -643.8069 VDWAALS = 2793.0140
+ EELEC = -21325.9821 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60591.9325
+ Density = 0.9791
+ DV/DL = -54.5048
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 296.86 PRESS = 0.0
+ Etot = -15562.2327 EKtot = 3522.3408 EPtot = -19084.5735
+ BOND = 28.0598 ANGLE = 25.6343 DIHED = 20.5126
+ 1-4 NB = 17.9949 1-4 EEL = -643.8069 VDWAALS = 2793.0140
+ EELEC = -21325.9821 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60591.9325
+ Density = 0.9791
+ DV/DL = -54.5048
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 301.33 PRESS = 0.0
+ Etot = -15329.9702 EKtot = 3575.4500 EPtot = -18905.4202
+ BOND = 24.1356 ANGLE = 28.5801 DIHED = 22.2427
+ 1-4 NB = 13.5663 1-4 EEL = -635.0875 VDWAALS = 2798.7417
+ EELEC = -21157.5991 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.7563
+ Density = 0.9859
+ DV/DL = -49.2410
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 301.33 PRESS = 0.0
+ Etot = -15329.9702 EKtot = 3575.4500 EPtot = -18905.4202
+ BOND = 24.1356 ANGLE = 28.5801 DIHED = 22.2427
+ 1-4 NB = 13.5663 1-4 EEL = -635.0875 VDWAALS = 2798.7417
+ EELEC = -21157.5991 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.7563
+ Density = 0.9859
+ DV/DL = -49.2410
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 297.78 PRESS = 0.0
+ Etot = -15449.2306 EKtot = 3533.3340 EPtot = -18982.5646
+ BOND = 15.2714 ANGLE = 21.8402 DIHED = 13.7880
+ 1-4 NB = 16.0487 1-4 EEL = -640.3997 VDWAALS = 2752.2243
+ EELEC = -21161.3376 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.1314
+ Density = 0.9873
+ DV/DL = -51.9987
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 297.78 PRESS = 0.0
+ Etot = -15449.2306 EKtot = 3533.3340 EPtot = -18982.5646
+ BOND = 15.2714 ANGLE = 21.8402 DIHED = 13.7880
+ 1-4 NB = 16.0487 1-4 EEL = -640.3997 VDWAALS = 2752.2243
+ EELEC = -21161.3376 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.1314
+ Density = 0.9873
+ DV/DL = -51.9987
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 295.48 PRESS = 0.0
+ Etot = -15587.3475 EKtot = 3506.0081 EPtot = -19093.3555
+ BOND = 17.3205 ANGLE = 23.4498 DIHED = 24.4218
+ 1-4 NB = 15.5736 1-4 EEL = -640.8963 VDWAALS = 2869.7853
+ EELEC = -21403.0102 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.5362
+ Density = 0.9928
+ DV/DL = -48.1874
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 295.48 PRESS = 0.0
+ Etot = -15587.3475 EKtot = 3506.0081 EPtot = -19093.3555
+ BOND = 17.3205 ANGLE = 23.4498 DIHED = 24.4218
+ 1-4 NB = 15.5736 1-4 EEL = -640.8963 VDWAALS = 2869.7853
+ EELEC = -21403.0102 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.5362
+ Density = 0.9928
+ DV/DL = -48.1874
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 303.56 PRESS = 0.0
+ Etot = -15418.6419 EKtot = 3601.8889 EPtot = -19020.5308
+ BOND = 29.5808 ANGLE = 21.2033 DIHED = 22.9475
+ 1-4 NB = 14.4689 1-4 EEL = -636.6710 VDWAALS = 2733.7785
+ EELEC = -21205.8387 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59836.5231
+ Density = 0.9914
+ DV/DL = -46.0850
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 303.56 PRESS = 0.0
+ Etot = -15418.6421 EKtot = 3601.8887 EPtot = -19020.5308
+ BOND = 29.5808 ANGLE = 21.2033 DIHED = 22.9475
+ 1-4 NB = 14.4689 1-4 EEL = -636.6710 VDWAALS = 2733.7785
+ EELEC = -21205.8387 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59836.5231
+ Density = 0.9914
+ DV/DL = -46.0850
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 300.86 PRESS = 0.0
+ Etot = -15353.4067 EKtot = 3569.8523 EPtot = -18923.2590
+ BOND = 20.1869 ANGLE = 17.7060 DIHED = 22.4687
+ 1-4 NB = 15.9619 1-4 EEL = -640.0045 VDWAALS = 2745.1002
+ EELEC = -21104.6781 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.8695
+ Density = 0.9891
+ DV/DL = -44.3323
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 300.86 PRESS = 0.0
+ Etot = -15353.4067 EKtot = 3569.8523 EPtot = -18923.2590
+ BOND = 20.1869 ANGLE = 17.7060 DIHED = 22.4687
+ 1-4 NB = 15.9619 1-4 EEL = -640.0045 VDWAALS = 2745.1002
+ EELEC = -21104.6781 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.8695
+ Density = 0.9891
+ DV/DL = -44.3323
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 290.62 PRESS = 0.0
+ Etot = -15465.1930 EKtot = 3448.3379 EPtot = -18913.5308
+ BOND = 16.6296 ANGLE = 25.0069 DIHED = 18.5449
+ 1-4 NB = 16.3488 1-4 EEL = -638.0550 VDWAALS = 2734.2398
+ EELEC = -21086.2459 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60122.5857
+ Density = 0.9867
+ DV/DL = -54.2798
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 290.62 PRESS = 0.0
+ Etot = -15465.1930 EKtot = 3448.3379 EPtot = -18913.5308
+ BOND = 16.6296 ANGLE = 25.0069 DIHED = 18.5449
+ 1-4 NB = 16.3488 1-4 EEL = -638.0550 VDWAALS = 2734.2398
+ EELEC = -21086.2459 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60122.5857
+ Density = 0.9867
+ DV/DL = -54.2798
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 302.43 PRESS = 0.0
+ Etot = -15326.3233 EKtot = 3588.5054 EPtot = -18914.8287
+ BOND = 20.1942 ANGLE = 30.0946 DIHED = 20.3366
+ 1-4 NB = 14.6549 1-4 EEL = -639.5885 VDWAALS = 2765.9731
+ EELEC = -21126.4935 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.3229
+ Density = 0.9821
+ DV/DL = -46.0123
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 302.43 PRESS = 0.0
+ Etot = -15326.3233 EKtot = 3588.5054 EPtot = -18914.8287
+ BOND = 20.1942 ANGLE = 30.0946 DIHED = 20.3366
+ 1-4 NB = 14.6549 1-4 EEL = -639.5885 VDWAALS = 2765.9731
+ EELEC = -21126.4935 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.3229
+ Density = 0.9821
+ DV/DL = -46.0123
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 302.93 PRESS = 0.0
+ Etot = -15489.1683 EKtot = 3594.3867 EPtot = -19083.5550
+ BOND = 19.0113 ANGLE = 18.7765 DIHED = 33.7504
+ 1-4 NB = 15.4253 1-4 EEL = -635.0914 VDWAALS = 2756.2671
+ EELEC = -21291.6943 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59804.1807
+ Density = 0.9920
+ DV/DL = -48.1153
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 302.93 PRESS = 0.0
+ Etot = -15489.1683 EKtot = 3594.3867 EPtot = -19083.5550
+ BOND = 19.0113 ANGLE = 18.7765 DIHED = 33.7504
+ 1-4 NB = 15.4253 1-4 EEL = -635.0914 VDWAALS = 2756.2671
+ EELEC = -21291.6943 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59804.1807
+ Density = 0.9920
+ DV/DL = -48.1153
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 300.29 PRESS = 0.0
+ Etot = -15532.6618 EKtot = 3563.1533 EPtot = -19095.8151
+ BOND = 21.0751 ANGLE = 31.6539 DIHED = 21.7965
+ 1-4 NB = 13.5481 1-4 EEL = -639.1755 VDWAALS = 2826.2399
+ EELEC = -21370.9532 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.9736
+ Density = 0.9891
+ DV/DL = -50.0411
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 300.29 PRESS = 0.0
+ Etot = -15532.6618 EKtot = 3563.1533 EPtot = -19095.8151
+ BOND = 21.0751 ANGLE = 31.6539 DIHED = 21.7965
+ 1-4 NB = 13.5481 1-4 EEL = -639.1755 VDWAALS = 2826.2399
+ EELEC = -21370.9532 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.9736
+ Density = 0.9891
+ DV/DL = -50.0411
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 301.68 PRESS = 0.0
+ Etot = -15388.3910 EKtot = 3579.5957 EPtot = -18967.9867
+ BOND = 20.2400 ANGLE = 23.6281 DIHED = 17.6793
+ 1-4 NB = 16.1898 1-4 EEL = -643.8489 VDWAALS = 2716.4025
+ EELEC = -21118.2774 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61000.7279
+ Density = 0.9725
+ DV/DL = -47.9356
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 301.68 PRESS = 0.0
+ Etot = -15388.3910 EKtot = 3579.5957 EPtot = -18967.9867
+ BOND = 20.2400 ANGLE = 23.6281 DIHED = 17.6793
+ 1-4 NB = 16.1898 1-4 EEL = -643.8489 VDWAALS = 2716.4025
+ EELEC = -21118.2774 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61000.7279
+ Density = 0.9725
+ DV/DL = -47.9356
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 299.89 PRESS = 0.0
+ Etot = -15483.3432 EKtot = 3558.3777 EPtot = -19041.7209
+ BOND = 22.0552 ANGLE = 21.9975 DIHED = 21.5676
+ 1-4 NB = 13.2265 1-4 EEL = -630.2983 VDWAALS = 2841.3188
+ EELEC = -21331.5883 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60357.5839
+ Density = 0.9829
+ DV/DL = -35.2455
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 299.89 PRESS = 0.0
+ Etot = -15483.3432 EKtot = 3558.3777 EPtot = -19041.7209
+ BOND = 22.0552 ANGLE = 21.9975 DIHED = 21.5676
+ 1-4 NB = 13.2265 1-4 EEL = -630.2983 VDWAALS = 2841.3188
+ EELEC = -21331.5883 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60357.5839
+ Density = 0.9829
+ DV/DL = -35.2455
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 297.06 PRESS = 0.0
+ Etot = -15480.7989 EKtot = 3524.8140 EPtot = -19005.6129
+ BOND = 20.4422 ANGLE = 18.9101 DIHED = 22.8125
+ 1-4 NB = 14.4716 1-4 EEL = -640.3847 VDWAALS = 2722.1720
+ EELEC = -21164.0364 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.6508
+ Density = 0.9905
+ DV/DL = -51.1115
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 297.06 PRESS = 0.0
+ Etot = -15480.7989 EKtot = 3524.8140 EPtot = -19005.6129
+ BOND = 20.4422 ANGLE = 18.9101 DIHED = 22.8125
+ 1-4 NB = 14.4716 1-4 EEL = -640.3847 VDWAALS = 2722.1720
+ EELEC = -21164.0364 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.6508
+ Density = 0.9905
+ DV/DL = -51.1115
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 302.81 PRESS = 0.0
+ Etot = -15524.0557 EKtot = 3593.0388 EPtot = -19117.0945
+ BOND = 24.7884 ANGLE = 29.5668 DIHED = 21.6912
+ 1-4 NB = 15.6419 1-4 EEL = -645.1759 VDWAALS = 2830.0412
+ EELEC = -21393.6480 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59789.2222
+ Density = 0.9922
+ DV/DL = -50.7330
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 302.81 PRESS = 0.0
+ Etot = -15524.0557 EKtot = 3593.0388 EPtot = -19117.0945
+ BOND = 24.7884 ANGLE = 29.5668 DIHED = 21.6912
+ 1-4 NB = 15.6419 1-4 EEL = -645.1759 VDWAALS = 2830.0412
+ EELEC = -21393.6480 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59789.2222
+ Density = 0.9922
+ DV/DL = -50.7330
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 294.12 PRESS = 0.0
+ Etot = -15490.5107 EKtot = 3489.8870 EPtot = -18980.3976
+ BOND = 14.3798 ANGLE = 27.2843 DIHED = 23.1462
+ 1-4 NB = 12.9454 1-4 EEL = -635.4034 VDWAALS = 2621.6081
+ EELEC = -21044.3581 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60556.6972
+ Density = 0.9796
+ DV/DL = -47.3901
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 294.12 PRESS = 0.0
+ Etot = -15490.5107 EKtot = 3489.8870 EPtot = -18980.3976
+ BOND = 14.3798 ANGLE = 27.2843 DIHED = 23.1462
+ 1-4 NB = 12.9454 1-4 EEL = -635.4034 VDWAALS = 2621.6081
+ EELEC = -21044.3581 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60556.6972
+ Density = 0.9796
+ DV/DL = -47.3901
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 292.74 PRESS = 0.0
+ Etot = -15546.4600 EKtot = 3473.4915 EPtot = -19019.9515
+ BOND = 23.7961 ANGLE = 27.6171 DIHED = 24.1433
+ 1-4 NB = 13.4943 1-4 EEL = -633.3126 VDWAALS = 2687.3273
+ EELEC = -21163.0169 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.4854
+ Density = 0.9876
+ DV/DL = -39.8694
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 292.74 PRESS = 0.0
+ Etot = -15546.4600 EKtot = 3473.4915 EPtot = -19019.9515
+ BOND = 23.7961 ANGLE = 27.6171 DIHED = 24.1433
+ 1-4 NB = 13.4943 1-4 EEL = -633.3126 VDWAALS = 2687.3273
+ EELEC = -21163.0169 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.4854
+ Density = 0.9876
+ DV/DL = -39.8694
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 299.76 PRESS = 0.0
+ Etot = -15406.0954 EKtot = 3556.8313 EPtot = -18962.9267
+ BOND = 17.8847 ANGLE = 32.8765 DIHED = 20.3161
+ 1-4 NB = 16.1679 1-4 EEL = -644.7545 VDWAALS = 2816.5882
+ EELEC = -21222.0054 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60599.2855
+ Density = 0.9789
+ DV/DL = -45.9035
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 299.76 PRESS = 0.0
+ Etot = -15406.0954 EKtot = 3556.8313 EPtot = -18962.9267
+ BOND = 17.8847 ANGLE = 32.8765 DIHED = 20.3161
+ 1-4 NB = 16.1679 1-4 EEL = -644.7545 VDWAALS = 2816.5882
+ EELEC = -21222.0054 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60599.2855
+ Density = 0.9789
+ DV/DL = -45.9035
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 296.51 PRESS = 0.0
+ Etot = -15495.7023 EKtot = 3518.2708 EPtot = -19013.9730
+ BOND = 21.9783 ANGLE = 22.2613 DIHED = 26.9692
+ 1-4 NB = 15.1296 1-4 EEL = -642.2241 VDWAALS = 2709.1591
+ EELEC = -21167.2466 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.4331
+ Density = 0.9825
+ DV/DL = -42.6109
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 296.51 PRESS = 0.0
+ Etot = -15495.7023 EKtot = 3518.2708 EPtot = -19013.9730
+ BOND = 21.9783 ANGLE = 22.2613 DIHED = 26.9692
+ 1-4 NB = 15.1296 1-4 EEL = -642.2241 VDWAALS = 2709.1591
+ EELEC = -21167.2466 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.4331
+ Density = 0.9825
+ DV/DL = -42.6109
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 301.44 PRESS = 0.0
+ Etot = -15358.9964 EKtot = 3576.7930 EPtot = -18935.7894
+ BOND = 16.5028 ANGLE = 20.5412 DIHED = 20.8530
+ 1-4 NB = 15.9204 1-4 EEL = -638.3825 VDWAALS = 2780.2686
+ EELEC = -21151.4929 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60093.2532
+ Density = 0.9872
+ DV/DL = -46.1843
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 301.44 PRESS = 0.0
+ Etot = -15358.9964 EKtot = 3576.7930 EPtot = -18935.7894
+ BOND = 16.5028 ANGLE = 20.5412 DIHED = 20.8530
+ 1-4 NB = 15.9204 1-4 EEL = -638.3825 VDWAALS = 2780.2686
+ EELEC = -21151.4929 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60093.2532
+ Density = 0.9872
+ DV/DL = -46.1843
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 302.54 PRESS = 0.0
+ Etot = -15420.6378 EKtot = 3589.7573 EPtot = -19010.3951
+ BOND = 24.4182 ANGLE = 25.5235 DIHED = 22.9651
+ 1-4 NB = 15.2479 1-4 EEL = -641.4657 VDWAALS = 2700.0968
+ EELEC = -21157.1809 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60171.5085
+ Density = 0.9859
+ DV/DL = -48.0917
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 302.54 PRESS = 0.0
+ Etot = -15420.6378 EKtot = 3589.7573 EPtot = -19010.3951
+ BOND = 24.4182 ANGLE = 25.5235 DIHED = 22.9651
+ 1-4 NB = 15.2479 1-4 EEL = -641.4657 VDWAALS = 2700.0968
+ EELEC = -21157.1809 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60171.5085
+ Density = 0.9859
+ DV/DL = -48.0917
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 296.70 PRESS = 0.0
+ Etot = -15416.5618 EKtot = 3520.4927 EPtot = -18937.0545
+ BOND = 23.9838 ANGLE = 24.4078 DIHED = 22.7795
+ 1-4 NB = 14.4596 1-4 EEL = -634.5864 VDWAALS = 2709.5707
+ EELEC = -21097.6694 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60294.2688
+ Density = 0.9839
+ DV/DL = -43.3159
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 296.70 PRESS = 0.0
+ Etot = -15416.5618 EKtot = 3520.4927 EPtot = -18937.0545
+ BOND = 23.9838 ANGLE = 24.4078 DIHED = 22.7795
+ 1-4 NB = 14.4596 1-4 EEL = -634.5864 VDWAALS = 2709.5707
+ EELEC = -21097.6694 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60294.2688
+ Density = 0.9839
+ DV/DL = -43.3159
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 291.83 PRESS = 0.0
+ Etot = -15468.9540 EKtot = 3462.6716 EPtot = -18931.6257
+ BOND = 24.3493 ANGLE = 30.2091 DIHED = 23.7210
+ 1-4 NB = 16.8139 1-4 EEL = -642.5137 VDWAALS = 2620.8389
+ EELEC = -21005.0442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60597.0118
+ Density = 0.9790
+ DV/DL = -46.8586
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 291.83 PRESS = 0.0
+ Etot = -15468.9540 EKtot = 3462.6716 EPtot = -18931.6257
+ BOND = 24.3493 ANGLE = 30.2091 DIHED = 23.7210
+ 1-4 NB = 16.8139 1-4 EEL = -642.5137 VDWAALS = 2620.8389
+ EELEC = -21005.0442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60597.0118
+ Density = 0.9790
+ DV/DL = -46.8586
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 301.14 PRESS = 0.0
+ Etot = -15328.0725 EKtot = 3573.1575 EPtot = -18901.2300
+ BOND = 17.9825 ANGLE = 23.4640 DIHED = 24.0530
+ 1-4 NB = 19.6602 1-4 EEL = -643.0474 VDWAALS = 2755.8947
+ EELEC = -21099.2370 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.3410
+ Density = 0.9878
+ DV/DL = -49.8822
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 301.14 PRESS = 0.0
+ Etot = -15328.0725 EKtot = 3573.1575 EPtot = -18901.2300
+ BOND = 17.9825 ANGLE = 23.4640 DIHED = 24.0530
+ 1-4 NB = 19.6602 1-4 EEL = -643.0474 VDWAALS = 2755.8947
+ EELEC = -21099.2370 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.3410
+ Density = 0.9878
+ DV/DL = -49.8822
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 304.09 PRESS = 0.0
+ Etot = -15397.7528 EKtot = 3608.2236 EPtot = -19005.9764
+ BOND = 26.4132 ANGLE = 28.0174 DIHED = 30.8803
+ 1-4 NB = 15.9923 1-4 EEL = -645.0824 VDWAALS = 2769.3661
+ EELEC = -21231.5633 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59625.4810
+ Density = 0.9949
+ DV/DL = -43.6211
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 304.09 PRESS = 0.0
+ Etot = -15397.7528 EKtot = 3608.2236 EPtot = -19005.9764
+ BOND = 26.4132 ANGLE = 28.0174 DIHED = 30.8803
+ 1-4 NB = 15.9923 1-4 EEL = -645.0824 VDWAALS = 2769.3661
+ EELEC = -21231.5633 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59625.4810
+ Density = 0.9949
+ DV/DL = -43.6211
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 298.69 PRESS = 0.0
+ Etot = -15451.3448 EKtot = 3544.1587 EPtot = -18995.5035
+ BOND = 27.8369 ANGLE = 27.8479 DIHED = 24.0816
+ 1-4 NB = 15.0615 1-4 EEL = -633.9065 VDWAALS = 2776.6676
+ EELEC = -21233.0925 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59659.9705
+ Density = 0.9944
+ DV/DL = -44.4902
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 298.69 PRESS = 0.0
+ Etot = -15451.3448 EKtot = 3544.1587 EPtot = -18995.5035
+ BOND = 27.8369 ANGLE = 27.8479 DIHED = 24.0816
+ 1-4 NB = 15.0615 1-4 EEL = -633.9065 VDWAALS = 2776.6676
+ EELEC = -21233.0925 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59659.9705
+ Density = 0.9944
+ DV/DL = -44.4902
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 298.24 PRESS = 0.0
+ Etot = -15617.0179 EKtot = 3538.8311 EPtot = -19155.8489
+ BOND = 29.8876 ANGLE = 20.6924 DIHED = 24.4593
+ 1-4 NB = 18.7781 1-4 EEL = -644.9276 VDWAALS = 2946.7850
+ EELEC = -21551.5237 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59285.0452
+ Density = 1.0006
+ DV/DL = -50.6008
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 298.24 PRESS = 0.0
+ Etot = -15617.0179 EKtot = 3538.8311 EPtot = -19155.8489
+ BOND = 29.8876 ANGLE = 20.6924 DIHED = 24.4593
+ 1-4 NB = 18.7781 1-4 EEL = -644.9276 VDWAALS = 2946.7850
+ EELEC = -21551.5237 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59285.0452
+ Density = 1.0006
+ DV/DL = -50.6008
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 299.05 PRESS = 0.0
+ Etot = -15608.8489 EKtot = 3548.3369 EPtot = -19157.1859
+ BOND = 18.4438 ANGLE = 21.3002 DIHED = 19.4248
+ 1-4 NB = 16.7308 1-4 EEL = -636.2343 VDWAALS = 2747.8671
+ EELEC = -21344.7183 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59477.3427
+ Density = 0.9974
+ DV/DL = -47.2929
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 299.05 PRESS = 0.0
+ Etot = -15608.8489 EKtot = 3548.3369 EPtot = -19157.1859
+ BOND = 18.4438 ANGLE = 21.3002 DIHED = 19.4248
+ 1-4 NB = 16.7308 1-4 EEL = -636.2343 VDWAALS = 2747.8671
+ EELEC = -21344.7183 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59477.3427
+ Density = 0.9974
+ DV/DL = -47.2929
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 298.39 PRESS = 0.0
+ Etot = -15455.3135 EKtot = 3540.5359 EPtot = -18995.8494
+ BOND = 24.9839 ANGLE = 20.3030 DIHED = 19.7509
+ 1-4 NB = 18.2627 1-4 EEL = -649.7711 VDWAALS = 2710.8702
+ EELEC = -21140.2490 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59684.5724
+ Density = 0.9939
+ DV/DL = -51.6475
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 298.39 PRESS = 0.0
+ Etot = -15455.3135 EKtot = 3540.5359 EPtot = -18995.8494
+ BOND = 24.9839 ANGLE = 20.3030 DIHED = 19.7509
+ 1-4 NB = 18.2627 1-4 EEL = -649.7711 VDWAALS = 2710.8702
+ EELEC = -21140.2490 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59684.5724
+ Density = 0.9939
+ DV/DL = -51.6475
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 305.14 PRESS = 0.0
+ Etot = -15398.7417 EKtot = 3620.6299 EPtot = -19019.3716
+ BOND = 22.3017 ANGLE = 31.9949 DIHED = 16.7670
+ 1-4 NB = 12.8810 1-4 EEL = -631.9434 VDWAALS = 2813.8972
+ EELEC = -21285.2700 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59954.3800
+ Density = 0.9895
+ DV/DL = -52.2677
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 305.14 PRESS = 0.0
+ Etot = -15398.7417 EKtot = 3620.6299 EPtot = -19019.3716
+ BOND = 22.3017 ANGLE = 31.9949 DIHED = 16.7670
+ 1-4 NB = 12.8810 1-4 EEL = -631.9434 VDWAALS = 2813.8972
+ EELEC = -21285.2700 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59954.3800
+ Density = 0.9895
+ DV/DL = -52.2677
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 293.90 PRESS = 0.0
+ Etot = -15581.3409 EKtot = 3487.2991 EPtot = -19068.6399
+ BOND = 28.0357 ANGLE = 23.7965 DIHED = 15.7427
+ 1-4 NB = 15.2380 1-4 EEL = -632.5369 VDWAALS = 2822.5671
+ EELEC = -21341.4830 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.2000
+ Density = 0.9903
+ DV/DL = -49.5586
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 293.90 PRESS = 0.0
+ Etot = -15581.3409 EKtot = 3487.2991 EPtot = -19068.6399
+ BOND = 28.0357 ANGLE = 23.7965 DIHED = 15.7427
+ 1-4 NB = 15.2380 1-4 EEL = -632.5369 VDWAALS = 2822.5671
+ EELEC = -21341.4830 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.2000
+ Density = 0.9903
+ DV/DL = -49.5586
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 296.08 PRESS = 0.0
+ Etot = -15534.9801 EKtot = 3513.1230 EPtot = -19048.1031
+ BOND = 16.0749 ANGLE = 28.8288 DIHED = 17.1689
+ 1-4 NB = 16.0926 1-4 EEL = -639.7905 VDWAALS = 2823.2737
+ EELEC = -21309.7514 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.1472
+ Density = 0.9885
+ DV/DL = -48.6146
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 296.08 PRESS = 0.0
+ Etot = -15534.9801 EKtot = 3513.1230 EPtot = -19048.1031
+ BOND = 16.0749 ANGLE = 28.8288 DIHED = 17.1689
+ 1-4 NB = 16.0926 1-4 EEL = -639.7905 VDWAALS = 2823.2737
+ EELEC = -21309.7514 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.1472
+ Density = 0.9885
+ DV/DL = -48.6146
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 295.61 PRESS = 0.0
+ Etot = -15471.7029 EKtot = 3507.5972 EPtot = -18979.3001
+ BOND = 21.5957 ANGLE = 23.0898 DIHED = 18.2568
+ 1-4 NB = 18.5361 1-4 EEL = -644.6926 VDWAALS = 2778.3696
+ EELEC = -21194.4555 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59698.3408
+ Density = 0.9937
+ DV/DL = -51.7558
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 295.61 PRESS = 0.0
+ Etot = -15471.7029 EKtot = 3507.5972 EPtot = -18979.3001
+ BOND = 21.5957 ANGLE = 23.0898 DIHED = 18.2568
+ 1-4 NB = 18.5361 1-4 EEL = -644.6926 VDWAALS = 2778.3696
+ EELEC = -21194.4555 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59698.3408
+ Density = 0.9937
+ DV/DL = -51.7558
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 290.75 PRESS = 0.0
+ Etot = -15602.1386 EKtot = 3449.8867 EPtot = -19052.0253
+ BOND = 21.9403 ANGLE = 26.7664 DIHED = 16.2990
+ 1-4 NB = 18.2992 1-4 EEL = -640.4238 VDWAALS = 2684.6339
+ EELEC = -21179.5402 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.8638
+ Density = 0.9907
+ DV/DL = -49.1560
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 290.75 PRESS = 0.0
+ Etot = -15602.1386 EKtot = 3449.8867 EPtot = -19052.0253
+ BOND = 21.9403 ANGLE = 26.7664 DIHED = 16.2990
+ 1-4 NB = 18.2992 1-4 EEL = -640.4238 VDWAALS = 2684.6339
+ EELEC = -21179.5402 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.8638
+ Density = 0.9907
+ DV/DL = -49.1560
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 302.13 PRESS = 0.0
+ Etot = -15382.0971 EKtot = 3584.9612 EPtot = -18967.0583
+ BOND = 20.4577 ANGLE = 24.1100 DIHED = 17.9444
+ 1-4 NB = 14.0244 1-4 EEL = -640.0845 VDWAALS = 2751.9426
+ EELEC = -21155.4530 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.3316
+ Density = 0.9889
+ DV/DL = -49.8822
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 302.13 PRESS = 0.0
+ Etot = -15382.0971 EKtot = 3584.9612 EPtot = -18967.0583
+ BOND = 20.4577 ANGLE = 24.1100 DIHED = 17.9444
+ 1-4 NB = 14.0244 1-4 EEL = -640.0845 VDWAALS = 2751.9426
+ EELEC = -21155.4530 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.3316
+ Density = 0.9889
+ DV/DL = -49.8822
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 302.10 PRESS = 0.0
+ Etot = -15338.4661 EKtot = 3584.5542 EPtot = -18923.0203
+ BOND = 17.3618 ANGLE = 25.7914 DIHED = 24.9882
+ 1-4 NB = 14.4380 1-4 EEL = -640.1777 VDWAALS = 2847.6623
+ EELEC = -21213.0843 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.7735
+ Density = 0.9829
+ DV/DL = -46.5606
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 302.10 PRESS = 0.0
+ Etot = -15338.4661 EKtot = 3584.5542 EPtot = -18923.0203
+ BOND = 17.3618 ANGLE = 25.7914 DIHED = 24.9882
+ 1-4 NB = 14.4380 1-4 EEL = -640.1777 VDWAALS = 2847.6623
+ EELEC = -21213.0843 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.7735
+ Density = 0.9829
+ DV/DL = -46.5606
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 301.07 PRESS = 0.0
+ Etot = -15470.7512 EKtot = 3572.4084 EPtot = -19043.1597
+ BOND = 19.2025 ANGLE = 25.1722 DIHED = 22.8526
+ 1-4 NB = 15.1517 1-4 EEL = -632.3931 VDWAALS = 2805.0886
+ EELEC = -21298.2343 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60449.6806
+ Density = 0.9814
+ DV/DL = -48.4896
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 301.07 PRESS = 0.0
+ Etot = -15470.7512 EKtot = 3572.4084 EPtot = -19043.1597
+ BOND = 19.2025 ANGLE = 25.1722 DIHED = 22.8526
+ 1-4 NB = 15.1517 1-4 EEL = -632.3931 VDWAALS = 2805.0886
+ EELEC = -21298.2343 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60449.6806
+ Density = 0.9814
+ DV/DL = -48.4896
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 298.43 PRESS = 0.0
+ Etot = -15492.2482 EKtot = 3541.0276 EPtot = -19033.2757
+ BOND = 20.3559 ANGLE = 20.8277 DIHED = 27.8460
+ 1-4 NB = 15.9900 1-4 EEL = -637.5508 VDWAALS = 2850.6561
+ EELEC = -21331.4007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60285.7848
+ Density = 0.9840
+ DV/DL = -44.1085
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 298.43 PRESS = 0.0
+ Etot = -15492.2482 EKtot = 3541.0276 EPtot = -19033.2757
+ BOND = 20.3559 ANGLE = 20.8277 DIHED = 27.8460
+ 1-4 NB = 15.9900 1-4 EEL = -637.5508 VDWAALS = 2850.6561
+ EELEC = -21331.4007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60285.7848
+ Density = 0.9840
+ DV/DL = -44.1085
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 292.01 PRESS = 0.0
+ Etot = -15520.5697 EKtot = 3464.8281 EPtot = -18985.3978
+ BOND = 17.8214 ANGLE = 21.2039 DIHED = 21.7119
+ 1-4 NB = 16.3239 1-4 EEL = -641.4340 VDWAALS = 2868.0232
+ EELEC = -21289.0480 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.4530
+ Density = 0.9827
+ DV/DL = -49.9769
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 292.01 PRESS = 0.0
+ Etot = -15520.5697 EKtot = 3464.8281 EPtot = -18985.3978
+ BOND = 17.8214 ANGLE = 21.2039 DIHED = 21.7119
+ 1-4 NB = 16.3239 1-4 EEL = -641.4340 VDWAALS = 2868.0232
+ EELEC = -21289.0480 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.4530
+ Density = 0.9827
+ DV/DL = -49.9769
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 293.68 PRESS = 0.0
+ Etot = -15553.7036 EKtot = 3484.6814 EPtot = -19038.3850
+ BOND = 20.7084 ANGLE = 25.5389 DIHED = 24.8917
+ 1-4 NB = 14.5676 1-4 EEL = -639.0725 VDWAALS = 2737.1586
+ EELEC = -21222.1777 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60223.1268
+ Density = 0.9851
+ DV/DL = -45.7431
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 293.68 PRESS = 0.0
+ Etot = -15553.7036 EKtot = 3484.6814 EPtot = -19038.3850
+ BOND = 20.7084 ANGLE = 25.5389 DIHED = 24.8917
+ 1-4 NB = 14.5676 1-4 EEL = -639.0725 VDWAALS = 2737.1586
+ EELEC = -21222.1777 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60223.1268
+ Density = 0.9851
+ DV/DL = -45.7431
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 296.85 PRESS = 0.0
+ Etot = -15366.3505 EKtot = 3522.3218 EPtot = -18888.6723
+ BOND = 25.2839 ANGLE = 23.1696 DIHED = 18.2185
+ 1-4 NB = 14.5076 1-4 EEL = -640.9037 VDWAALS = 2682.9319
+ EELEC = -21011.8800 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60707.7394
+ Density = 0.9772
+ DV/DL = -46.5526
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 296.85 PRESS = 0.0
+ Etot = -15366.3505 EKtot = 3522.3218 EPtot = -18888.6723
+ BOND = 25.2839 ANGLE = 23.1696 DIHED = 18.2185
+ 1-4 NB = 14.5076 1-4 EEL = -640.9037 VDWAALS = 2682.9319
+ EELEC = -21011.8800 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60707.7394
+ Density = 0.9772
+ DV/DL = -46.5526
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 296.74 PRESS = 0.0
+ Etot = -15626.3964 EKtot = 3520.9941 EPtot = -19147.3905
+ BOND = 18.4760 ANGLE = 31.2845 DIHED = 14.4461
+ 1-4 NB = 17.5745 1-4 EEL = -641.0659 VDWAALS = 2845.0269
+ EELEC = -21433.1325 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59665.0873
+ Density = 0.9943
+ DV/DL = -50.2169
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 296.74 PRESS = 0.0
+ Etot = -15626.3964 EKtot = 3520.9941 EPtot = -19147.3905
+ BOND = 18.4760 ANGLE = 31.2845 DIHED = 14.4461
+ 1-4 NB = 17.5745 1-4 EEL = -641.0659 VDWAALS = 2845.0269
+ EELEC = -21433.1325 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59665.0873
+ Density = 0.9943
+ DV/DL = -50.2169
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 295.94 PRESS = 0.0
+ Etot = -15571.6287 EKtot = 3511.5161 EPtot = -19083.1448
+ BOND = 21.0520 ANGLE = 24.0105 DIHED = 21.1866
+ 1-4 NB = 15.0305 1-4 EEL = -636.4243 VDWAALS = 2726.0767
+ EELEC = -21254.0767 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59563.8079
+ Density = 0.9960
+ DV/DL = -48.9931
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 295.94 PRESS = 0.0
+ Etot = -15571.6292 EKtot = 3511.5156 EPtot = -19083.1448
+ BOND = 21.0520 ANGLE = 24.0105 DIHED = 21.1866
+ 1-4 NB = 15.0305 1-4 EEL = -636.4243 VDWAALS = 2726.0767
+ EELEC = -21254.0767 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59563.8079
+ Density = 0.9960
+ DV/DL = -48.9931
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 290.73 PRESS = 0.0
+ Etot = -15417.7961 EKtot = 3449.6321 EPtot = -18867.4282
+ BOND = 35.2792 ANGLE = 29.8868 DIHED = 18.6541
+ 1-4 NB = 13.9753 1-4 EEL = -634.3921 VDWAALS = 2771.1902
+ EELEC = -21102.0216 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59786.8559
+ Density = 0.9922
+ DV/DL = -53.0377
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 290.73 PRESS = 0.0
+ Etot = -15417.7961 EKtot = 3449.6321 EPtot = -18867.4282
+ BOND = 35.2792 ANGLE = 29.8868 DIHED = 18.6541
+ 1-4 NB = 13.9753 1-4 EEL = -634.3921 VDWAALS = 2771.1902
+ EELEC = -21102.0216 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59786.8559
+ Density = 0.9922
+ DV/DL = -53.0377
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 295.25 PRESS = 0.0
+ Etot = -15562.7180 EKtot = 3503.2788 EPtot = -19065.9968
+ BOND = 23.5549 ANGLE = 22.7989 DIHED = 19.7684
+ 1-4 NB = 16.3102 1-4 EEL = -638.4884 VDWAALS = 2770.0601
+ EELEC = -21280.0010 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.1753
+ Density = 0.9899
+ DV/DL = -46.6760
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 295.25 PRESS = 0.0
+ Etot = -15562.7180 EKtot = 3503.2788 EPtot = -19065.9968
+ BOND = 23.5549 ANGLE = 22.7989 DIHED = 19.7684
+ 1-4 NB = 16.3102 1-4 EEL = -638.4884 VDWAALS = 2770.0601
+ EELEC = -21280.0010 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.1753
+ Density = 0.9899
+ DV/DL = -46.6760
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 296.27 PRESS = 0.0
+ Etot = -15464.8766 EKtot = 3515.4355 EPtot = -18980.3122
+ BOND = 21.1798 ANGLE = 28.0685 DIHED = 22.8967
+ 1-4 NB = 17.8969 1-4 EEL = -645.8481 VDWAALS = 2813.6589
+ EELEC = -21238.1649 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60589.2955
+ Density = 0.9791
+ DV/DL = -45.1983
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 296.27 PRESS = 0.0
+ Etot = -15464.8766 EKtot = 3515.4355 EPtot = -18980.3122
+ BOND = 21.1798 ANGLE = 28.0685 DIHED = 22.8967
+ 1-4 NB = 17.8969 1-4 EEL = -645.8481 VDWAALS = 2813.6589
+ EELEC = -21238.1649 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60589.2955
+ Density = 0.9791
+ DV/DL = -45.1983
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 302.20 PRESS = 0.0
+ Etot = -15390.7318 EKtot = 3585.7104 EPtot = -18976.4422
+ BOND = 17.5427 ANGLE = 21.3754 DIHED = 23.8604
+ 1-4 NB = 16.1268 1-4 EEL = -641.8286 VDWAALS = 2680.8594
+ EELEC = -21094.3783 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60536.4952
+ Density = 0.9800
+ DV/DL = -48.0274
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 302.20 PRESS = 0.0
+ Etot = -15390.7318 EKtot = 3585.7104 EPtot = -18976.4422
+ BOND = 17.5427 ANGLE = 21.3754 DIHED = 23.8604
+ 1-4 NB = 16.1268 1-4 EEL = -641.8286 VDWAALS = 2680.8594
+ EELEC = -21094.3783 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60536.4952
+ Density = 0.9800
+ DV/DL = -48.0274
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 294.99 PRESS = 0.0
+ Etot = -15527.3430 EKtot = 3500.2263 EPtot = -19027.5694
+ BOND = 20.3245 ANGLE = 30.3739 DIHED = 23.9174
+ 1-4 NB = 16.6907 1-4 EEL = -639.6718 VDWAALS = 2790.0295
+ EELEC = -21269.2335 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.5110
+ Density = 0.9836
+ DV/DL = -55.8989
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 294.99 PRESS = 0.0
+ Etot = -15527.3430 EKtot = 3500.2263 EPtot = -19027.5694
+ BOND = 20.3245 ANGLE = 30.3739 DIHED = 23.9174
+ 1-4 NB = 16.6907 1-4 EEL = -639.6718 VDWAALS = 2790.0295
+ EELEC = -21269.2335 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.5110
+ Density = 0.9836
+ DV/DL = -55.8989
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 305.34 PRESS = 0.0
+ Etot = -15407.7792 EKtot = 3622.9927 EPtot = -19030.7719
+ BOND = 24.0516 ANGLE = 22.7508 DIHED = 20.5253
+ 1-4 NB = 14.7918 1-4 EEL = -627.4717 VDWAALS = 2781.7723
+ EELEC = -21267.1920 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.7843
+ Density = 0.9857
+ DV/DL = -46.4529
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 305.34 PRESS = 0.0
+ Etot = -15407.7792 EKtot = 3622.9927 EPtot = -19030.7719
+ BOND = 24.0516 ANGLE = 22.7508 DIHED = 20.5253
+ 1-4 NB = 14.7918 1-4 EEL = -627.4717 VDWAALS = 2781.7723
+ EELEC = -21267.1920 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.7843
+ Density = 0.9857
+ DV/DL = -46.4529
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 307.13 PRESS = 0.0
+ Etot = -15220.0797 EKtot = 3644.2590 EPtot = -18864.3387
+ BOND = 26.1253 ANGLE = 32.3781 DIHED = 26.1467
+ 1-4 NB = 17.4048 1-4 EEL = -647.6485 VDWAALS = 2696.3017
+ EELEC = -21015.0468 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60725.0006
+ Density = 0.9769
+ DV/DL = -48.9731
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 307.13 PRESS = 0.0
+ Etot = -15220.0797 EKtot = 3644.2590 EPtot = -18864.3387
+ BOND = 26.1253 ANGLE = 32.3781 DIHED = 26.1467
+ 1-4 NB = 17.4048 1-4 EEL = -647.6485 VDWAALS = 2696.3017
+ EELEC = -21015.0468 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60725.0006
+ Density = 0.9769
+ DV/DL = -48.9731
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 297.95 PRESS = 0.0
+ Etot = -15463.3519 EKtot = 3535.2958 EPtot = -18998.6477
+ BOND = 21.5341 ANGLE = 24.3284 DIHED = 22.1314
+ 1-4 NB = 15.5634 1-4 EEL = -639.3246 VDWAALS = 2774.4744
+ EELEC = -21217.3548 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60096.7780
+ Density = 0.9872
+ DV/DL = -48.6996
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.90 PRESS = 0.0
+ Etot = 85.5569 EKtot = 46.2265 EPtot = 69.1916
+ BOND = 4.1732 ANGLE = 3.8766 DIHED = 3.8051
+ 1-4 NB = 1.4345 1-4 EEL = 4.2518 VDWAALS = 66.7204
+ EELEC = 109.1755 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 366.8167
+ Density = 0.0060
+ DV/DL = 3.6666
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 297.95 PRESS = 0.0
+ Etot = -15463.3519 EKtot = 3535.2958 EPtot = -18998.6477
+ BOND = 21.5341 ANGLE = 24.3284 DIHED = 22.1314
+ 1-4 NB = 15.5634 1-4 EEL = -639.3246 VDWAALS = 2774.4744
+ EELEC = -21217.3548 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60096.7780
+ Density = 0.9872
+ DV/DL = -48.6996
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.90 PRESS = 0.0
+ Etot = 85.5569 EKtot = 46.2265 EPtot = 69.1916
+ BOND = 4.1732 ANGLE = 3.8766 DIHED = 3.8051
+ 1-4 NB = 1.4345 1-4 EEL = 4.2518 VDWAALS = 66.7204
+ EELEC = 109.1755 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 366.8167
+ Density = 0.0060
+ DV/DL = 3.6666
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.90 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -48.2138
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -48.2138
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 296.12 PRESS = 0.0
+ Etot = -15487.2711 EKtot = 3513.5830 EPtot = -19000.8541
+ BOND = 17.7140 ANGLE = 26.5671 DIHED = 23.2720
+ 1-4 NB = 16.8694 1-4 EEL = -640.0244 VDWAALS = 2702.2501
+ EELEC = -21147.5025 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60895.7073
+ Density = 0.9742
+ DV/DL = -50.3398
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 296.12 PRESS = 0.0
+ Etot = -15487.2711 EKtot = 3513.5830 EPtot = -19000.8541
+ BOND = 17.7140 ANGLE = 26.5671 DIHED = 23.2720
+ 1-4 NB = 16.8694 1-4 EEL = -640.0244 VDWAALS = 2702.2501
+ EELEC = -21147.5025 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60895.7073
+ Density = 0.9742
+ DV/DL = -50.3398
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 304.17 PRESS = 0.0
+ Etot = -15409.8252 EKtot = 3609.1079 EPtot = -19018.9331
+ BOND = 20.8142 ANGLE = 20.5039 DIHED = 23.2877
+ 1-4 NB = 17.2588 1-4 EEL = -640.7706 VDWAALS = 2784.9065
+ EELEC = -21244.9336 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60356.9378
+ Density = 0.9829
+ DV/DL = -50.5519
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 304.17 PRESS = 0.0
+ Etot = -15409.8249 EKtot = 3609.1082 EPtot = -19018.9331
+ BOND = 20.8142 ANGLE = 20.5039 DIHED = 23.2877
+ 1-4 NB = 17.2588 1-4 EEL = -640.7706 VDWAALS = 2784.9065
+ EELEC = -21244.9336 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60356.9378
+ Density = 0.9829
+ DV/DL = -50.5519
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 300.43 PRESS = 0.0
+ Etot = -15471.4022 EKtot = 3564.7319 EPtot = -19036.1341
+ BOND = 15.5292 ANGLE = 23.5440 DIHED = 21.5593
+ 1-4 NB = 16.1972 1-4 EEL = -639.3652 VDWAALS = 2712.3721
+ EELEC = -21185.9708 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.5407
+ Density = 0.9891
+ DV/DL = -53.6314
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 300.43 PRESS = 0.0
+ Etot = -15471.4022 EKtot = 3564.7319 EPtot = -19036.1341
+ BOND = 15.5292 ANGLE = 23.5440 DIHED = 21.5593
+ 1-4 NB = 16.1972 1-4 EEL = -639.3652 VDWAALS = 2712.3721
+ EELEC = -21185.9708 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.5407
+ Density = 0.9891
+ DV/DL = -53.6314
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 291.62 PRESS = 0.0
+ Etot = -15511.0075 EKtot = 3460.2671 EPtot = -18971.2746
+ BOND = 18.7556 ANGLE = 20.1888 DIHED = 17.6768
+ 1-4 NB = 14.3554 1-4 EEL = -630.3444 VDWAALS = 2726.0662
+ EELEC = -21137.9731 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.2470
+ Density = 0.9850
+ DV/DL = -52.9824
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 291.62 PRESS = 0.0
+ Etot = -15511.0075 EKtot = 3460.2671 EPtot = -18971.2746
+ BOND = 18.7556 ANGLE = 20.1888 DIHED = 17.6768
+ 1-4 NB = 14.3554 1-4 EEL = -630.3444 VDWAALS = 2726.0662
+ EELEC = -21137.9731 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.2470
+ Density = 0.9850
+ DV/DL = -52.9824
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 295.00 PRESS = 0.0
+ Etot = -15513.1997 EKtot = 3500.2957 EPtot = -19013.4954
+ BOND = 23.1934 ANGLE = 22.0167 DIHED = 25.6224
+ 1-4 NB = 15.5254 1-4 EEL = -637.9607 VDWAALS = 2754.5867
+ EELEC = -21216.4792 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.6268
+ Density = 0.9859
+ DV/DL = -46.6119
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 295.00 PRESS = 0.0
+ Etot = -15513.1997 EKtot = 3500.2957 EPtot = -19013.4954
+ BOND = 23.1934 ANGLE = 22.0167 DIHED = 25.6224
+ 1-4 NB = 15.5254 1-4 EEL = -637.9607 VDWAALS = 2754.5867
+ EELEC = -21216.4792 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.6268
+ Density = 0.9859
+ DV/DL = -46.6119
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 294.27 PRESS = 0.0
+ Etot = -15561.1916 EKtot = 3491.6875 EPtot = -19052.8791
+ BOND = 15.1926 ANGLE = 29.2016 DIHED = 16.2455
+ 1-4 NB = 13.7956 1-4 EEL = -634.7051 VDWAALS = 2751.7284
+ EELEC = -21244.3376 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59646.4838
+ Density = 0.9946
+ DV/DL = -51.6337
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 294.27 PRESS = 0.0
+ Etot = -15561.1916 EKtot = 3491.6875 EPtot = -19052.8791
+ BOND = 15.1926 ANGLE = 29.2016 DIHED = 16.2455
+ 1-4 NB = 13.7956 1-4 EEL = -634.7051 VDWAALS = 2751.7284
+ EELEC = -21244.3376 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59646.4838
+ Density = 0.9946
+ DV/DL = -51.6337
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 298.18 PRESS = 0.0
+ Etot = -15500.2328 EKtot = 3538.0496 EPtot = -19038.2824
+ BOND = 23.3456 ANGLE = 21.7479 DIHED = 23.2825
+ 1-4 NB = 13.6814 1-4 EEL = -632.1569 VDWAALS = 2823.2221
+ EELEC = -21311.4050 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59723.6398
+ Density = 0.9933
+ DV/DL = -48.0839
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 298.18 PRESS = 0.0
+ Etot = -15500.2328 EKtot = 3538.0496 EPtot = -19038.2824
+ BOND = 23.3456 ANGLE = 21.7479 DIHED = 23.2825
+ 1-4 NB = 13.6814 1-4 EEL = -632.1569 VDWAALS = 2823.2221
+ EELEC = -21311.4050 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59723.6398
+ Density = 0.9933
+ DV/DL = -48.0839
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 297.73 PRESS = 0.0
+ Etot = -15473.4149 EKtot = 3532.7544 EPtot = -19006.1693
+ BOND = 24.1329 ANGLE = 29.0885 DIHED = 25.5791
+ 1-4 NB = 15.2886 1-4 EEL = -635.4122 VDWAALS = 2696.4701
+ EELEC = -21161.3164 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59479.6316
+ Density = 0.9974
+ DV/DL = -50.1381
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 297.73 PRESS = 0.0
+ Etot = -15473.4149 EKtot = 3532.7544 EPtot = -19006.1693
+ BOND = 24.1329 ANGLE = 29.0885 DIHED = 25.5791
+ 1-4 NB = 15.2886 1-4 EEL = -635.4122 VDWAALS = 2696.4701
+ EELEC = -21161.3164 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59479.6316
+ Density = 0.9974
+ DV/DL = -50.1381
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 294.02 PRESS = 0.0
+ Etot = -15555.3664 EKtot = 3488.6438 EPtot = -19044.0102
+ BOND = 19.4068 ANGLE = 22.7720 DIHED = 20.9733
+ 1-4 NB = 15.2749 1-4 EEL = -630.1429 VDWAALS = 2832.1080
+ EELEC = -21324.4023 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59402.0136
+ Density = 0.9987
+ DV/DL = -42.8573
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 294.02 PRESS = 0.0
+ Etot = -15555.3664 EKtot = 3488.6438 EPtot = -19044.0102
+ BOND = 19.4068 ANGLE = 22.7720 DIHED = 20.9733
+ 1-4 NB = 15.2749 1-4 EEL = -630.1429 VDWAALS = 2832.1080
+ EELEC = -21324.4023 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59402.0136
+ Density = 0.9987
+ DV/DL = -42.8573
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 293.81 PRESS = 0.0
+ Etot = -15553.6796 EKtot = 3486.2183 EPtot = -19039.8978
+ BOND = 33.7222 ANGLE = 19.5655 DIHED = 30.1058
+ 1-4 NB = 19.7339 1-4 EEL = -652.5323 VDWAALS = 2717.7394
+ EELEC = -21208.2323 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59444.1904
+ Density = 0.9980
+ DV/DL = -51.9883
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 293.81 PRESS = 0.0
+ Etot = -15553.6796 EKtot = 3486.2183 EPtot = -19039.8978
+ BOND = 33.7222 ANGLE = 19.5655 DIHED = 30.1058
+ 1-4 NB = 19.7339 1-4 EEL = -652.5323 VDWAALS = 2717.7394
+ EELEC = -21208.2323 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59444.1904
+ Density = 0.9980
+ DV/DL = -51.9883
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 296.08 PRESS = 0.0
+ Etot = -15577.0370 EKtot = 3513.0952 EPtot = -19090.1323
+ BOND = 21.2842 ANGLE = 19.8736 DIHED = 25.8430
+ 1-4 NB = 15.0144 1-4 EEL = -637.7231 VDWAALS = 2816.4721
+ EELEC = -21350.8964 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59833.9305
+ Density = 0.9915
+ DV/DL = -46.6871
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 296.08 PRESS = 0.0
+ Etot = -15577.0370 EKtot = 3513.0952 EPtot = -19090.1323
+ BOND = 21.2842 ANGLE = 19.8736 DIHED = 25.8430
+ 1-4 NB = 15.0144 1-4 EEL = -637.7231 VDWAALS = 2816.4721
+ EELEC = -21350.8964 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59833.9305
+ Density = 0.9915
+ DV/DL = -46.6871
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 301.94 PRESS = 0.0
+ Etot = -15540.8916 EKtot = 3582.7146 EPtot = -19123.6062
+ BOND = 21.4709 ANGLE = 21.7037 DIHED = 28.2254
+ 1-4 NB = 14.9528 1-4 EEL = -631.8325 VDWAALS = 2766.3036
+ EELEC = -21344.4302 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.2957
+ Density = 0.9928
+ DV/DL = -48.7601
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 301.94 PRESS = 0.0
+ Etot = -15540.8916 EKtot = 3582.7146 EPtot = -19123.6062
+ BOND = 21.4709 ANGLE = 21.7037 DIHED = 28.2254
+ 1-4 NB = 14.9528 1-4 EEL = -631.8325 VDWAALS = 2766.3036
+ EELEC = -21344.4302 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.2957
+ Density = 0.9928
+ DV/DL = -48.7601
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 293.11 PRESS = 0.0
+ Etot = -15553.0839 EKtot = 3477.9094 EPtot = -19030.9933
+ BOND = 22.3667 ANGLE = 25.6178 DIHED = 20.9457
+ 1-4 NB = 16.2870 1-4 EEL = -640.3042 VDWAALS = 2918.5727
+ EELEC = -21394.4789 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.0941
+ Density = 0.9890
+ DV/DL = -52.5260
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 293.11 PRESS = 0.0
+ Etot = -15553.0839 EKtot = 3477.9094 EPtot = -19030.9933
+ BOND = 22.3667 ANGLE = 25.6178 DIHED = 20.9457
+ 1-4 NB = 16.2870 1-4 EEL = -640.3042 VDWAALS = 2918.5727
+ EELEC = -21394.4789 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.0941
+ Density = 0.9890
+ DV/DL = -52.5260
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 296.09 PRESS = 0.0
+ Etot = -15425.6871 EKtot = 3513.3157 EPtot = -18939.0027
+ BOND = 19.6560 ANGLE = 26.6520 DIHED = 18.2848
+ 1-4 NB = 14.4157 1-4 EEL = -630.3038 VDWAALS = 2693.5608
+ EELEC = -21081.2683 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.6925
+ Density = 0.9833
+ DV/DL = -53.3026
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 296.09 PRESS = 0.0
+ Etot = -15425.6871 EKtot = 3513.3157 EPtot = -18939.0027
+ BOND = 19.6560 ANGLE = 26.6520 DIHED = 18.2848
+ 1-4 NB = 14.4157 1-4 EEL = -630.3038 VDWAALS = 2693.5608
+ EELEC = -21081.2683 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.6925
+ Density = 0.9833
+ DV/DL = -53.3026
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 295.52 PRESS = 0.0
+ Etot = -15604.8922 EKtot = 3506.4995 EPtot = -19111.3917
+ BOND = 20.3465 ANGLE = 21.2317 DIHED = 23.3720
+ 1-4 NB = 17.6771 1-4 EEL = -644.9888 VDWAALS = 2787.5158
+ EELEC = -21336.5461 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59819.7499
+ Density = 0.9917
+ DV/DL = -46.8262
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 295.52 PRESS = 0.0
+ Etot = -15604.8922 EKtot = 3506.4995 EPtot = -19111.3917
+ BOND = 20.3465 ANGLE = 21.2317 DIHED = 23.3720
+ 1-4 NB = 17.6771 1-4 EEL = -644.9888 VDWAALS = 2787.5158
+ EELEC = -21336.5461 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59819.7499
+ Density = 0.9917
+ DV/DL = -46.8262
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 300.15 PRESS = 0.0
+ Etot = -15398.6842 EKtot = 3561.4026 EPtot = -18960.0868
+ BOND = 31.7843 ANGLE = 22.9977 DIHED = 13.7361
+ 1-4 NB = 13.1239 1-4 EEL = -631.0125 VDWAALS = 2873.8426
+ EELEC = -21284.5588 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.0850
+ Density = 0.9857
+ DV/DL = -49.9779
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 300.15 PRESS = 0.0
+ Etot = -15398.6844 EKtot = 3561.4023 EPtot = -18960.0868
+ BOND = 31.7843 ANGLE = 22.9977 DIHED = 13.7361
+ 1-4 NB = 13.1239 1-4 EEL = -631.0125 VDWAALS = 2873.8426
+ EELEC = -21284.5588 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.0850
+ Density = 0.9857
+ DV/DL = -49.9779
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 298.35 PRESS = 0.0
+ Etot = -15345.6659 EKtot = 3540.1108 EPtot = -18885.7768
+ BOND = 19.2105 ANGLE = 24.5431 DIHED = 22.3248
+ 1-4 NB = 16.2223 1-4 EEL = -636.3859 VDWAALS = 2799.6959
+ EELEC = -21131.3874 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.8323
+ Density = 0.9882
+ DV/DL = -47.7163
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 298.35 PRESS = 0.0
+ Etot = -15345.6659 EKtot = 3540.1108 EPtot = -18885.7768
+ BOND = 19.2105 ANGLE = 24.5431 DIHED = 22.3248
+ 1-4 NB = 16.2223 1-4 EEL = -636.3859 VDWAALS = 2799.6959
+ EELEC = -21131.3874 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.8323
+ Density = 0.9882
+ DV/DL = -47.7163
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 293.03 PRESS = 0.0
+ Etot = -15510.1727 EKtot = 3476.9578 EPtot = -18987.1305
+ BOND = 28.4104 ANGLE = 25.2303 DIHED = 20.5737
+ 1-4 NB = 14.2685 1-4 EEL = -638.0043 VDWAALS = 2713.3969
+ EELEC = -21151.0061 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.3395
+ Density = 0.9877
+ DV/DL = -53.7919
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 293.03 PRESS = 0.0
+ Etot = -15510.1727 EKtot = 3476.9578 EPtot = -18987.1305
+ BOND = 28.4104 ANGLE = 25.2303 DIHED = 20.5737
+ 1-4 NB = 14.2685 1-4 EEL = -638.0043 VDWAALS = 2713.3969
+ EELEC = -21151.0061 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.3395
+ Density = 0.9877
+ DV/DL = -53.7919
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 301.19 PRESS = 0.0
+ Etot = -15509.7729 EKtot = 3573.8206 EPtot = -19083.5935
+ BOND = 22.3905 ANGLE = 20.1084 DIHED = 27.0741
+ 1-4 NB = 14.7605 1-4 EEL = -643.1075 VDWAALS = 2871.0041
+ EELEC = -21395.8236 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59691.4604
+ Density = 0.9938
+ DV/DL = -48.9979
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 301.19 PRESS = 0.0
+ Etot = -15509.7729 EKtot = 3573.8206 EPtot = -19083.5935
+ BOND = 22.3905 ANGLE = 20.1084 DIHED = 27.0741
+ 1-4 NB = 14.7605 1-4 EEL = -643.1075 VDWAALS = 2871.0041
+ EELEC = -21395.8236 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59691.4604
+ Density = 0.9938
+ DV/DL = -48.9979
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 299.24 PRESS = 0.0
+ Etot = -15420.2224 EKtot = 3550.6558 EPtot = -18970.8782
+ BOND = 21.3831 ANGLE = 24.7866 DIHED = 16.7696
+ 1-4 NB = 14.5350 1-4 EEL = -638.2110 VDWAALS = 2825.6206
+ EELEC = -21235.7621 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59528.7689
+ Density = 0.9966
+ DV/DL = -51.0237
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 299.24 PRESS = 0.0
+ Etot = -15420.2224 EKtot = 3550.6558 EPtot = -18970.8782
+ BOND = 21.3831 ANGLE = 24.7866 DIHED = 16.7696
+ 1-4 NB = 14.5350 1-4 EEL = -638.2110 VDWAALS = 2825.6206
+ EELEC = -21235.7621 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59528.7689
+ Density = 0.9966
+ DV/DL = -51.0237
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 300.99 PRESS = 0.0
+ Etot = -15547.6212 EKtot = 3571.4575 EPtot = -19119.0787
+ BOND = 19.1097 ANGLE = 25.3055 DIHED = 25.1721
+ 1-4 NB = 13.6357 1-4 EEL = -642.5732 VDWAALS = 2766.8721
+ EELEC = -21326.6006 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59413.0650
+ Density = 0.9985
+ DV/DL = -44.3733
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 300.99 PRESS = 0.0
+ Etot = -15547.6212 EKtot = 3571.4575 EPtot = -19119.0787
+ BOND = 19.1097 ANGLE = 25.3055 DIHED = 25.1721
+ 1-4 NB = 13.6357 1-4 EEL = -642.5732 VDWAALS = 2766.8721
+ EELEC = -21326.6006 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59413.0650
+ Density = 0.9985
+ DV/DL = -44.3733
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 295.56 PRESS = 0.0
+ Etot = -15516.7050 EKtot = 3507.0024 EPtot = -19023.7074
+ BOND = 20.1096 ANGLE = 27.1763 DIHED = 16.4313
+ 1-4 NB = 14.3389 1-4 EEL = -630.6292 VDWAALS = 2775.9890
+ EELEC = -21247.1234 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.5243
+ Density = 0.9923
+ DV/DL = -53.5825
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 295.56 PRESS = 0.0
+ Etot = -15516.7050 EKtot = 3507.0024 EPtot = -19023.7074
+ BOND = 20.1096 ANGLE = 27.1763 DIHED = 16.4313
+ 1-4 NB = 14.3389 1-4 EEL = -630.6292 VDWAALS = 2775.9890
+ EELEC = -21247.1234 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.5243
+ Density = 0.9923
+ DV/DL = -53.5825
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 293.08 PRESS = 0.0
+ Etot = -15408.5456 EKtot = 3477.5918 EPtot = -18886.1374
+ BOND = 10.6326 ANGLE = 22.6289 DIHED = 24.3405
+ 1-4 NB = 15.2329 1-4 EEL = -640.0267 VDWAALS = 2719.7153
+ EELEC = -21038.6608 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.2360
+ Density = 0.9844
+ DV/DL = -42.7675
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 293.08 PRESS = 0.0
+ Etot = -15408.5456 EKtot = 3477.5918 EPtot = -18886.1374
+ BOND = 10.6326 ANGLE = 22.6289 DIHED = 24.3405
+ 1-4 NB = 15.2329 1-4 EEL = -640.0267 VDWAALS = 2719.7153
+ EELEC = -21038.6608 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.2360
+ Density = 0.9844
+ DV/DL = -42.7675
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 288.69 PRESS = 0.0
+ Etot = -15470.8088 EKtot = 3425.4839 EPtot = -18896.2927
+ BOND = 17.5387 ANGLE = 25.3703 DIHED = 26.4072
+ 1-4 NB = 13.9039 1-4 EEL = -636.1686 VDWAALS = 2702.4456
+ EELEC = -21045.7899 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.2003
+ Density = 0.9872
+ DV/DL = -48.1171
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 288.69 PRESS = 0.0
+ Etot = -15470.8088 EKtot = 3425.4839 EPtot = -18896.2927
+ BOND = 17.5387 ANGLE = 25.3703 DIHED = 26.4072
+ 1-4 NB = 13.9039 1-4 EEL = -636.1686 VDWAALS = 2702.4456
+ EELEC = -21045.7899 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.2003
+ Density = 0.9872
+ DV/DL = -48.1171
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 297.17 PRESS = 0.0
+ Etot = -15381.7778 EKtot = 3526.1226 EPtot = -18907.9003
+ BOND = 18.7419 ANGLE = 26.8241 DIHED = 19.0227
+ 1-4 NB = 17.7373 1-4 EEL = -636.8975 VDWAALS = 2766.1520
+ EELEC = -21119.4807 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.2755
+ Density = 0.9891
+ DV/DL = -56.0659
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 297.17 PRESS = 0.0
+ Etot = -15381.7778 EKtot = 3526.1226 EPtot = -18907.9003
+ BOND = 18.7419 ANGLE = 26.8241 DIHED = 19.0227
+ 1-4 NB = 17.7373 1-4 EEL = -636.8975 VDWAALS = 2766.1520
+ EELEC = -21119.4807 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.2755
+ Density = 0.9891
+ DV/DL = -56.0659
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 295.03 PRESS = 0.0
+ Etot = -15535.3684 EKtot = 3500.6819 EPtot = -19036.0503
+ BOND = 17.4565 ANGLE = 23.6345 DIHED = 16.8948
+ 1-4 NB = 16.0674 1-4 EEL = -636.1109 VDWAALS = 2877.5662
+ EELEC = -21351.5588 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60023.3442
+ Density = 0.9883
+ DV/DL = -46.1824
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 295.03 PRESS = 0.0
+ Etot = -15535.3684 EKtot = 3500.6819 EPtot = -19036.0503
+ BOND = 17.4565 ANGLE = 23.6345 DIHED = 16.8948
+ 1-4 NB = 16.0674 1-4 EEL = -636.1109 VDWAALS = 2877.5662
+ EELEC = -21351.5588 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60023.3442
+ Density = 0.9883
+ DV/DL = -46.1824
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 293.82 PRESS = 0.0
+ Etot = -15443.2264 EKtot = 3486.3308 EPtot = -18929.5572
+ BOND = 14.7195 ANGLE = 26.2398 DIHED = 20.6432
+ 1-4 NB = 15.6610 1-4 EEL = -643.0925 VDWAALS = 2627.7897
+ EELEC = -20991.5178 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60119.8647
+ Density = 0.9868
+ DV/DL = -52.7614
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 293.82 PRESS = 0.0
+ Etot = -15443.2264 EKtot = 3486.3308 EPtot = -18929.5572
+ BOND = 14.7195 ANGLE = 26.2398 DIHED = 20.6432
+ 1-4 NB = 15.6610 1-4 EEL = -643.0925 VDWAALS = 2627.7897
+ EELEC = -20991.5178 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60119.8647
+ Density = 0.9868
+ DV/DL = -52.7614
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 301.83 PRESS = 0.0
+ Etot = -15436.0047 EKtot = 3581.3643 EPtot = -19017.3690
+ BOND = 22.6614 ANGLE = 18.2180 DIHED = 21.5050
+ 1-4 NB = 14.0704 1-4 EEL = -635.8917 VDWAALS = 2704.0160
+ EELEC = -21161.9482 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.3249
+ Density = 0.9888
+ DV/DL = -46.3948
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 301.83 PRESS = 0.0
+ Etot = -15436.0047 EKtot = 3581.3643 EPtot = -19017.3690
+ BOND = 22.6614 ANGLE = 18.2180 DIHED = 21.5050
+ 1-4 NB = 14.0704 1-4 EEL = -635.8917 VDWAALS = 2704.0160
+ EELEC = -21161.9482 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.3249
+ Density = 0.9888
+ DV/DL = -46.3948
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 292.60 PRESS = 0.0
+ Etot = -15414.6896 EKtot = 3471.8877 EPtot = -18886.5773
+ BOND = 17.1643 ANGLE = 23.7917 DIHED = 29.4858
+ 1-4 NB = 14.3348 1-4 EEL = -639.7954 VDWAALS = 2779.2856
+ EELEC = -21110.8442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.8396
+ Density = 0.9907
+ DV/DL = -50.8731
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 292.60 PRESS = 0.0
+ Etot = -15414.6896 EKtot = 3471.8877 EPtot = -18886.5773
+ BOND = 17.1643 ANGLE = 23.7917 DIHED = 29.4858
+ 1-4 NB = 14.3348 1-4 EEL = -639.7954 VDWAALS = 2779.2856
+ EELEC = -21110.8442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.8396
+ Density = 0.9907
+ DV/DL = -50.8731
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.07076
+
+| TI region 1
+
+
+ NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 296.10 PRESS = 0.0
+ Etot = -15592.7244 EKtot = 3513.3906 EPtot = -19106.1150
+ BOND = 18.4040 ANGLE = 25.6850 DIHED = 22.4402
+ 1-4 NB = 15.9401 1-4 EEL = -636.5327 VDWAALS = 2879.2415
+ EELEC = -21431.2931 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.7409
+ Density = 0.9935
+ DV/DL = -50.2583
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 296.10 PRESS = 0.0
+ Etot = -15592.7244 EKtot = 3513.3906 EPtot = -19106.1150
+ BOND = 18.4040 ANGLE = 25.6850 DIHED = 22.4402
+ 1-4 NB = 15.9401 1-4 EEL = -636.5327 VDWAALS = 2879.2415
+ EELEC = -21431.2931 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.7409
+ Density = 0.9935
+ DV/DL = -50.2583
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 294.07 PRESS = 0.0
+ Etot = -15499.8783 EKtot = 3489.3201 EPtot = -18989.1984
+ BOND = 20.7517 ANGLE = 25.3481 DIHED = 21.2168
+ 1-4 NB = 16.4690 1-4 EEL = -639.2328 VDWAALS = 2832.4633
+ EELEC = -21266.2144 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59830.7637
+ Density = 0.9915
+ DV/DL = -47.8177
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 294.07 PRESS = 0.0
+ Etot = -15499.8783 EKtot = 3489.3201 EPtot = -18989.1984
+ BOND = 20.7517 ANGLE = 25.3481 DIHED = 21.2168
+ 1-4 NB = 16.4690 1-4 EEL = -639.2328 VDWAALS = 2832.4633
+ EELEC = -21266.2144 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59830.7637
+ Density = 0.9915
+ DV/DL = -47.8177
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 295.54 PRESS = 0.0
+ Etot = -15598.7524 EKtot = 3506.7678 EPtot = -19105.5202
+ BOND = 15.8344 ANGLE = 19.1091 DIHED = 25.5213
+ 1-4 NB = 17.1138 1-4 EEL = -646.1429 VDWAALS = 2903.0541
+ EELEC = -21440.0099 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.8791
+ Density = 0.9895
+ DV/DL = -54.7712
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 295.54 PRESS = 0.0
+ Etot = -15598.7524 EKtot = 3506.7678 EPtot = -19105.5202
+ BOND = 15.8344 ANGLE = 19.1091 DIHED = 25.5213
+ 1-4 NB = 17.1138 1-4 EEL = -646.1429 VDWAALS = 2903.0541
+ EELEC = -21440.0099 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.8791
+ Density = 0.9895
+ DV/DL = -54.7712
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 295.00 PRESS = 0.0
+ Etot = -15558.8277 EKtot = 3500.3877 EPtot = -19059.2154
+ BOND = 29.9076 ANGLE = 32.4460 DIHED = 19.1968
+ 1-4 NB = 12.8312 1-4 EEL = -640.7249 VDWAALS = 2837.6210
+ EELEC = -21350.4931 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60018.8118
+ Density = 0.9884
+ DV/DL = -44.7454
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 295.00 PRESS = 0.0
+ Etot = -15558.8277 EKtot = 3500.3877 EPtot = -19059.2154
+ BOND = 29.9076 ANGLE = 32.4460 DIHED = 19.1968
+ 1-4 NB = 12.8312 1-4 EEL = -640.7249 VDWAALS = 2837.6210
+ EELEC = -21350.4931 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60018.8118
+ Density = 0.9884
+ DV/DL = -44.7454
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 301.01 PRESS = 0.0
+ Etot = -15474.9299 EKtot = 3571.6328 EPtot = -19046.5627
+ BOND = 22.7369 ANGLE = 17.4497 DIHED = 23.2538
+ 1-4 NB = 16.1533 1-4 EEL = -643.1241 VDWAALS = 2764.4970
+ EELEC = -21247.5293 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.6789
+ Density = 0.9830
+ DV/DL = -51.7936
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 301.01 PRESS = 0.0
+ Etot = -15474.9299 EKtot = 3571.6328 EPtot = -19046.5627
+ BOND = 22.7369 ANGLE = 17.4497 DIHED = 23.2538
+ 1-4 NB = 16.1533 1-4 EEL = -643.1241 VDWAALS = 2764.4970
+ EELEC = -21247.5293 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.6789
+ Density = 0.9830
+ DV/DL = -51.7936
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 304.68 PRESS = 0.0
+ Etot = -15450.3566 EKtot = 3615.2461 EPtot = -19065.6027
+ BOND = 20.3349 ANGLE = 21.9024 DIHED = 21.9895
+ 1-4 NB = 15.4986 1-4 EEL = -646.1655 VDWAALS = 2847.9530
+ EELEC = -21347.1156 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.6253
+ Density = 0.9898
+ DV/DL = -51.3263
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 304.68 PRESS = 0.0
+ Etot = -15450.3566 EKtot = 3615.2461 EPtot = -19065.6027
+ BOND = 20.3349 ANGLE = 21.9024 DIHED = 21.9895
+ 1-4 NB = 15.4986 1-4 EEL = -646.1655 VDWAALS = 2847.9530
+ EELEC = -21347.1156 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.6253
+ Density = 0.9898
+ DV/DL = -51.3263
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 293.81 PRESS = 0.0
+ Etot = -15582.3189 EKtot = 3486.2014 EPtot = -19068.5203
+ BOND = 17.0157 ANGLE = 23.8707 DIHED = 16.5307
+ 1-4 NB = 14.7886 1-4 EEL = -637.6339 VDWAALS = 2683.4410
+ EELEC = -21186.5331 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.6253
+ Density = 0.9898
+ DV/DL = -51.1859
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 293.81 PRESS = 0.0
+ Etot = -15582.3189 EKtot = 3486.2014 EPtot = -19068.5203
+ BOND = 17.0157 ANGLE = 23.8707 DIHED = 16.5307
+ 1-4 NB = 14.7886 1-4 EEL = -637.6339 VDWAALS = 2683.4410
+ EELEC = -21186.5331 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.6253
+ Density = 0.9898
+ DV/DL = -51.1859
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 298.46 PRESS = 0.0
+ Etot = -15512.9015 EKtot = 3541.4126 EPtot = -19054.3141
+ BOND = 26.9737 ANGLE = 23.3756 DIHED = 24.4845
+ 1-4 NB = 15.6317 1-4 EEL = -639.9871 VDWAALS = 2861.0896
+ EELEC = -21365.8821 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59682.7254
+ Density = 0.9940
+ DV/DL = -50.2304
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 298.46 PRESS = 0.0
+ Etot = -15512.9015 EKtot = 3541.4126 EPtot = -19054.3141
+ BOND = 26.9737 ANGLE = 23.3756 DIHED = 24.4845
+ 1-4 NB = 15.6317 1-4 EEL = -639.9871 VDWAALS = 2861.0896
+ EELEC = -21365.8821 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59682.7254
+ Density = 0.9940
+ DV/DL = -50.2304
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 294.97 PRESS = 0.0
+ Etot = -15458.1744 EKtot = 3499.9883 EPtot = -18958.1627
+ BOND = 21.3280 ANGLE = 24.7203 DIHED = 31.2068
+ 1-4 NB = 15.3954 1-4 EEL = -634.5723 VDWAALS = 2752.9521
+ EELEC = -21169.1930 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60666.0784
+ Density = 0.9779
+ DV/DL = -49.7729
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 294.97 PRESS = 0.0
+ Etot = -15458.1744 EKtot = 3499.9883 EPtot = -18958.1627
+ BOND = 21.3280 ANGLE = 24.7203 DIHED = 31.2068
+ 1-4 NB = 15.3954 1-4 EEL = -634.5723 VDWAALS = 2752.9521
+ EELEC = -21169.1930 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60666.0784
+ Density = 0.9779
+ DV/DL = -49.7729
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 301.84 PRESS = 0.0
+ Etot = -15493.0058 EKtot = 3581.5249 EPtot = -19074.5307
+ BOND = 22.8476 ANGLE = 22.3918 DIHED = 20.6162
+ 1-4 NB = 12.7485 1-4 EEL = -638.9148 VDWAALS = 2751.5840
+ EELEC = -21265.8040 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61084.7401
+ Density = 0.9712
+ DV/DL = -51.7305
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 301.84 PRESS = 0.0
+ Etot = -15493.0058 EKtot = 3581.5249 EPtot = -19074.5307
+ BOND = 22.8476 ANGLE = 22.3918 DIHED = 20.6162
+ 1-4 NB = 12.7485 1-4 EEL = -638.9148 VDWAALS = 2751.5840
+ EELEC = -21265.8040 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61084.7401
+ Density = 0.9712
+ DV/DL = -51.7305
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 294.79 PRESS = 0.0
+ Etot = -15421.0701 EKtot = 3497.8806 EPtot = -18918.9507
+ BOND = 23.2161 ANGLE = 34.2489 DIHED = 26.2219
+ 1-4 NB = 16.7734 1-4 EEL = -643.2296 VDWAALS = 2790.9948
+ EELEC = -21167.1763 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60671.0335
+ Density = 0.9778
+ DV/DL = -48.4566
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 294.79 PRESS = 0.0
+ Etot = -15421.0701 EKtot = 3497.8806 EPtot = -18918.9507
+ BOND = 23.2161 ANGLE = 34.2489 DIHED = 26.2219
+ 1-4 NB = 16.7734 1-4 EEL = -643.2296 VDWAALS = 2790.9948
+ EELEC = -21167.1763 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60671.0335
+ Density = 0.9778
+ DV/DL = -48.4566
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 299.17 PRESS = 0.0
+ Etot = -15396.3600 EKtot = 3549.8608 EPtot = -18946.2208
+ BOND = 22.1118 ANGLE = 20.9384 DIHED = 25.2796
+ 1-4 NB = 16.6037 1-4 EEL = -645.0189 VDWAALS = 2785.8831
+ EELEC = -21172.0187 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60509.8811
+ Density = 0.9804
+ DV/DL = -42.6498
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 299.17 PRESS = 0.0
+ Etot = -15396.3600 EKtot = 3549.8608 EPtot = -18946.2208
+ BOND = 22.1118 ANGLE = 20.9384 DIHED = 25.2796
+ 1-4 NB = 16.6037 1-4 EEL = -645.0189 VDWAALS = 2785.8831
+ EELEC = -21172.0187 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60509.8811
+ Density = 0.9804
+ DV/DL = -42.6498
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 290.67 PRESS = 0.0
+ Etot = -15550.3429 EKtot = 3448.9778 EPtot = -18999.3206
+ BOND = 26.2806 ANGLE = 25.0067 DIHED = 20.1853
+ 1-4 NB = 14.7876 1-4 EEL = -640.8860 VDWAALS = 2908.2497
+ EELEC = -21352.9445 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60320.5576
+ Density = 0.9835
+ DV/DL = -51.9966
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 290.67 PRESS = 0.0
+ Etot = -15550.3429 EKtot = 3448.9778 EPtot = -18999.3206
+ BOND = 26.2806 ANGLE = 25.0067 DIHED = 20.1853
+ 1-4 NB = 14.7876 1-4 EEL = -640.8860 VDWAALS = 2908.2497
+ EELEC = -21352.9445 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60320.5576
+ Density = 0.9835
+ DV/DL = -51.9966
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 294.56 PRESS = 0.0
+ Etot = -15511.1892 EKtot = 3495.1003 EPtot = -19006.2895
+ BOND = 19.8316 ANGLE = 28.5270 DIHED = 21.8915
+ 1-4 NB = 15.1530 1-4 EEL = -644.9753 VDWAALS = 2704.5500
+ EELEC = -21151.2673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59908.5085
+ Density = 0.9902
+ DV/DL = -47.5676
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 294.56 PRESS = 0.0
+ Etot = -15511.1892 EKtot = 3495.1003 EPtot = -19006.2895
+ BOND = 19.8316 ANGLE = 28.5270 DIHED = 21.8915
+ 1-4 NB = 15.1530 1-4 EEL = -644.9753 VDWAALS = 2704.5500
+ EELEC = -21151.2673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59908.5085
+ Density = 0.9902
+ DV/DL = -47.5676
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 299.99 PRESS = 0.0
+ Etot = -15439.4425 EKtot = 3559.5371 EPtot = -18998.9796
+ BOND = 25.8651 ANGLE = 26.5238 DIHED = 28.5442
+ 1-4 NB = 14.7475 1-4 EEL = -643.8524 VDWAALS = 2797.3608
+ EELEC = -21248.1687 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.1021
+ Density = 0.9834
+ DV/DL = -47.6548
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 299.99 PRESS = 0.0
+ Etot = -15439.4425 EKtot = 3559.5371 EPtot = -18998.9796
+ BOND = 25.8651 ANGLE = 26.5238 DIHED = 28.5442
+ 1-4 NB = 14.7475 1-4 EEL = -643.8524 VDWAALS = 2797.3608
+ EELEC = -21248.1687 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.1021
+ Density = 0.9834
+ DV/DL = -47.6548
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 302.05 PRESS = 0.0
+ Etot = -15492.7952 EKtot = 3583.9924 EPtot = -19076.7877
+ BOND = 20.2326 ANGLE = 21.3888 DIHED = 19.9832
+ 1-4 NB = 17.9487 1-4 EEL = -644.0569 VDWAALS = 2682.9739
+ EELEC = -21195.2580 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59795.7864
+ Density = 0.9921
+ DV/DL = -48.8697
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 302.05 PRESS = 0.0
+ Etot = -15492.7952 EKtot = 3583.9924 EPtot = -19076.7877
+ BOND = 20.2326 ANGLE = 21.3888 DIHED = 19.9832
+ 1-4 NB = 17.9487 1-4 EEL = -644.0569 VDWAALS = 2682.9739
+ EELEC = -21195.2580 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59795.7864
+ Density = 0.9921
+ DV/DL = -48.8697
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 305.30 PRESS = 0.0
+ Etot = -15322.2165 EKtot = 3622.5671 EPtot = -18944.7836
+ BOND = 24.1733 ANGLE = 25.0946 DIHED = 24.7423
+ 1-4 NB = 15.4443 1-4 EEL = -642.9829 VDWAALS = 2771.1784
+ EELEC = -21162.4336 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.6039
+ Density = 0.9893
+ DV/DL = -49.2844
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 305.30 PRESS = 0.0
+ Etot = -15322.2165 EKtot = 3622.5671 EPtot = -18944.7836
+ BOND = 24.1733 ANGLE = 25.0946 DIHED = 24.7423
+ 1-4 NB = 15.4443 1-4 EEL = -642.9829 VDWAALS = 2771.1784
+ EELEC = -21162.4336 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.6039
+ Density = 0.9893
+ DV/DL = -49.2844
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 297.23 PRESS = 0.0
+ Etot = -15517.8109 EKtot = 3526.7876 EPtot = -19044.5985
+ BOND = 24.5398 ANGLE = 27.1683 DIHED = 25.6633
+ 1-4 NB = 16.0218 1-4 EEL = -641.3394 VDWAALS = 2765.1198
+ EELEC = -21261.7722 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59396.4677
+ Density = 0.9988
+ DV/DL = -51.9802
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 297.23 PRESS = 0.0
+ Etot = -15517.8109 EKtot = 3526.7876 EPtot = -19044.5985
+ BOND = 24.5398 ANGLE = 27.1683 DIHED = 25.6633
+ 1-4 NB = 16.0218 1-4 EEL = -641.3394 VDWAALS = 2765.1198
+ EELEC = -21261.7722 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59396.4677
+ Density = 0.9988
+ DV/DL = -51.9802
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 294.04 PRESS = 0.0
+ Etot = -15586.8112 EKtot = 3488.9658 EPtot = -19075.7771
+ BOND = 22.9748 ANGLE = 20.4076 DIHED = 29.1693
+ 1-4 NB = 17.4606 1-4 EEL = -649.1852 VDWAALS = 2613.4357
+ EELEC = -21130.0397 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59738.4535
+ Density = 0.9931
+ DV/DL = -52.5169
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 294.04 PRESS = 0.0
+ Etot = -15586.8112 EKtot = 3488.9658 EPtot = -19075.7771
+ BOND = 22.9748 ANGLE = 20.4076 DIHED = 29.1693
+ 1-4 NB = 17.4606 1-4 EEL = -649.1852 VDWAALS = 2613.4357
+ EELEC = -21130.0397 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59738.4535
+ Density = 0.9931
+ DV/DL = -52.5169
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 298.06 PRESS = 0.0
+ Etot = -15406.5993 EKtot = 3536.5840 EPtot = -18943.1833
+ BOND = 20.3959 ANGLE = 22.4952 DIHED = 25.2028
+ 1-4 NB = 15.5357 1-4 EEL = -640.2454 VDWAALS = 2720.1604
+ EELEC = -21106.7279 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59703.7637
+ Density = 0.9936
+ DV/DL = -49.8103
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 298.06 PRESS = 0.0
+ Etot = -15406.5993 EKtot = 3536.5840 EPtot = -18943.1833
+ BOND = 20.3959 ANGLE = 22.4952 DIHED = 25.2028
+ 1-4 NB = 15.5357 1-4 EEL = -640.2454 VDWAALS = 2720.1604
+ EELEC = -21106.7279 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59703.7637
+ Density = 0.9936
+ DV/DL = -49.8103
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.03913
+wrapping first mol.: 0.00000 0.00000 34.03913
+
+| TI region 1
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.48 PRESS = 0.0
+ Etot = -15563.4476 EKtot = 3529.7881 EPtot = -19093.2357
+ BOND = 32.3498 ANGLE = 19.5146 DIHED = 22.8716
+ 1-4 NB = 16.1137 1-4 EEL = -642.8068 VDWAALS = 2800.1489
+ EELEC = -21341.4274 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59546.5871
+ Density = 0.9963
+ DV/DL = -41.6884
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.48 PRESS = 0.0
+ Etot = -15563.4476 EKtot = 3529.7881 EPtot = -19093.2357
+ BOND = 32.3498 ANGLE = 19.5146 DIHED = 22.8716
+ 1-4 NB = 16.1137 1-4 EEL = -642.8068 VDWAALS = 2800.1489
+ EELEC = -21341.4274 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59546.5871
+ Density = 0.9963
+ DV/DL = -41.6884
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.47 PRESS = 0.0
+ Etot = -15481.9002 EKtot = 3529.6703 EPtot = -19011.5705
+ BOND = 21.3194 ANGLE = 23.7561 DIHED = 22.4636
+ 1-4 NB = 15.5746 1-4 EEL = -640.3956 VDWAALS = 2776.0148
+ EELEC = -21230.3033 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.2731
+ Density = 0.9888
+ DV/DL = -48.8681
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.76 PRESS = 0.0
+ Etot = 71.4326 EKtot = 44.5874 EPtot = 62.2405
+ BOND = 4.1329 ANGLE = 3.8847 DIHED = 3.5420
+ 1-4 NB = 1.4310 1-4 EEL = 4.4236 VDWAALS = 67.7973
+ EELEC = 104.4152 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 405.0095
+ Density = 0.0066
+ DV/DL = 3.6555
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.47 PRESS = 0.0
+ Etot = -15481.9002 EKtot = 3529.6703 EPtot = -19011.5705
+ BOND = 21.3194 ANGLE = 23.7561 DIHED = 22.4636
+ 1-4 NB = 15.5746 1-4 EEL = -640.3956 VDWAALS = 2776.0148
+ EELEC = -21230.3033 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.2731
+ Density = 0.9888
+ DV/DL = -48.8681
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.76 PRESS = 0.0
+ Etot = 71.4326 EKtot = 44.5874 EPtot = 62.2405
+ BOND = 4.1329 ANGLE = 3.8847 DIHED = 3.5420
+ 1-4 NB = 1.4310 1-4 EEL = 4.4236 VDWAALS = 67.7973
+ EELEC = 104.4152 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 405.0095
+ Density = 0.0066
+ DV/DL = 3.6555
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.76 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -48.3775
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -48.3775
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 292.78 PRESS = 0.0
+ Etot = -15508.9124 EKtot = 3473.9475 EPtot = -18982.8599
+ BOND = 15.8807 ANGLE = 23.2176 DIHED = 31.9032
+ 1-4 NB = 15.2148 1-4 EEL = -642.9214 VDWAALS = 2797.1605
+ EELEC = -21223.3153 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60474.8971
+ Density = 0.9810
+ DV/DL = -50.3598
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 292.78 PRESS = 0.0
+ Etot = -15508.9124 EKtot = 3473.9475 EPtot = -18982.8599
+ BOND = 15.8807 ANGLE = 23.2176 DIHED = 31.9032
+ 1-4 NB = 15.2148 1-4 EEL = -642.9214 VDWAALS = 2797.1605
+ EELEC = -21223.3153 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60474.8971
+ Density = 0.9810
+ DV/DL = -50.3598
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 293.31 PRESS = 0.0
+ Etot = -15571.6273 EKtot = 3480.2612 EPtot = -19051.8885
+ BOND = 17.8151 ANGLE = 20.9389 DIHED = 20.1136
+ 1-4 NB = 17.4888 1-4 EEL = -641.9934 VDWAALS = 2847.7651
+ EELEC = -21334.0167 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60698.9319
+ Density = 0.9773
+ DV/DL = -48.0255
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 293.31 PRESS = 0.0
+ Etot = -15571.6273 EKtot = 3480.2612 EPtot = -19051.8885
+ BOND = 17.8151 ANGLE = 20.9389 DIHED = 20.1136
+ 1-4 NB = 17.4888 1-4 EEL = -641.9934 VDWAALS = 2847.7651
+ EELEC = -21334.0167 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60698.9319
+ Density = 0.9773
+ DV/DL = -48.0255
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 298.33 PRESS = 0.0
+ Etot = -15650.9769 EKtot = 3539.8984 EPtot = -19190.8753
+ BOND = 25.0330 ANGLE = 23.9534 DIHED = 18.4687
+ 1-4 NB = 16.4337 1-4 EEL = -639.4931 VDWAALS = 2852.2630
+ EELEC = -21487.5339 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60309.8323
+ Density = 0.9836
+ DV/DL = -48.4743
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 298.33 PRESS = 0.0
+ Etot = -15650.9769 EKtot = 3539.8984 EPtot = -19190.8753
+ BOND = 25.0330 ANGLE = 23.9534 DIHED = 18.4687
+ 1-4 NB = 16.4337 1-4 EEL = -639.4931 VDWAALS = 2852.2630
+ EELEC = -21487.5339 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60309.8323
+ Density = 0.9836
+ DV/DL = -48.4743
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 303.29 PRESS = 0.0
+ Etot = -15331.0397 EKtot = 3598.7319 EPtot = -18929.7716
+ BOND = 21.3717 ANGLE = 19.9294 DIHED = 22.1739
+ 1-4 NB = 15.7895 1-4 EEL = -639.5960 VDWAALS = 2879.3722
+ EELEC = -21248.8125 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59571.3098
+ Density = 0.9958
+ DV/DL = -48.7913
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 303.29 PRESS = 0.0
+ Etot = -15331.0397 EKtot = 3598.7319 EPtot = -18929.7716
+ BOND = 21.3717 ANGLE = 19.9294 DIHED = 22.1739
+ 1-4 NB = 15.7895 1-4 EEL = -639.5960 VDWAALS = 2879.3722
+ EELEC = -21248.8125 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59571.3098
+ Density = 0.9958
+ DV/DL = -48.7913
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 299.11 PRESS = 0.0
+ Etot = -15329.8041 EKtot = 3549.1062 EPtot = -18878.9103
+ BOND = 22.3213 ANGLE = 23.3979 DIHED = 26.7277
+ 1-4 NB = 14.4883 1-4 EEL = -641.3480 VDWAALS = 2908.5608
+ EELEC = -21233.0583 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59580.3576
+ Density = 0.9957
+ DV/DL = -57.9784
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 299.11 PRESS = 0.0
+ Etot = -15329.8041 EKtot = 3549.1062 EPtot = -18878.9103
+ BOND = 22.3213 ANGLE = 23.3979 DIHED = 26.7277
+ 1-4 NB = 14.4883 1-4 EEL = -641.3480 VDWAALS = 2908.5608
+ EELEC = -21233.0583 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59580.3576
+ Density = 0.9957
+ DV/DL = -57.9784
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 297.50 PRESS = 0.0
+ Etot = -15488.0714 EKtot = 3530.0229 EPtot = -19018.0944
+ BOND = 22.1738 ANGLE = 19.2234 DIHED = 21.0776
+ 1-4 NB = 15.8197 1-4 EEL = -639.2119 VDWAALS = 2822.4488
+ EELEC = -21279.6257 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.9215
+ Density = 0.9845
+ DV/DL = -51.0800
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 297.50 PRESS = 0.0
+ Etot = -15488.0714 EKtot = 3530.0229 EPtot = -19018.0944
+ BOND = 22.1738 ANGLE = 19.2234 DIHED = 21.0776
+ 1-4 NB = 15.8197 1-4 EEL = -639.2119 VDWAALS = 2822.4488
+ EELEC = -21279.6257 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.9215
+ Density = 0.9845
+ DV/DL = -51.0800
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 300.71 PRESS = 0.0
+ Etot = -15379.0260 EKtot = 3568.1348 EPtot = -18947.1608
+ BOND = 20.5073 ANGLE = 20.5885 DIHED = 26.0086
+ 1-4 NB = 13.5623 1-4 EEL = -640.0304 VDWAALS = 2754.3804
+ EELEC = -21142.1775 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60433.1154
+ Density = 0.9816
+ DV/DL = -48.3327
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 300.71 PRESS = 0.0
+ Etot = -15379.0260 EKtot = 3568.1348 EPtot = -18947.1608
+ BOND = 20.5073 ANGLE = 20.5885 DIHED = 26.0086
+ 1-4 NB = 13.5623 1-4 EEL = -640.0304 VDWAALS = 2754.3804
+ EELEC = -21142.1775 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60433.1154
+ Density = 0.9816
+ DV/DL = -48.3327
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 301.57 PRESS = 0.0
+ Etot = -15476.8040 EKtot = 3578.2578 EPtot = -19055.0618
+ BOND = 20.8478 ANGLE = 22.6112 DIHED = 20.3307
+ 1-4 NB = 15.1539 1-4 EEL = -631.7158 VDWAALS = 2728.1875
+ EELEC = -21230.4770 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.9091
+ Density = 0.9885
+ DV/DL = -52.6278
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 301.57 PRESS = 0.0
+ Etot = -15476.8040 EKtot = 3578.2578 EPtot = -19055.0618
+ BOND = 20.8478 ANGLE = 22.6112 DIHED = 20.3307
+ 1-4 NB = 15.1539 1-4 EEL = -631.7158 VDWAALS = 2728.1875
+ EELEC = -21230.4770 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.9091
+ Density = 0.9885
+ DV/DL = -52.6278
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 302.54 PRESS = 0.0
+ Etot = -15337.9585 EKtot = 3589.7954 EPtot = -18927.7539
+ BOND = 28.7862 ANGLE = 25.2102 DIHED = 25.3747
+ 1-4 NB = 14.4151 1-4 EEL = -644.4239 VDWAALS = 2732.1357
+ EELEC = -21109.2518 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.0240
+ Density = 0.9883
+ DV/DL = -48.2211
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 302.54 PRESS = 0.0
+ Etot = -15337.9585 EKtot = 3589.7954 EPtot = -18927.7539
+ BOND = 28.7862 ANGLE = 25.2102 DIHED = 25.3747
+ 1-4 NB = 14.4151 1-4 EEL = -644.4239 VDWAALS = 2732.1357
+ EELEC = -21109.2518 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.0240
+ Density = 0.9883
+ DV/DL = -48.2211
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.10965
+
+| TI region 1
+
+
+ NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 296.22 PRESS = 0.0
+ Etot = -15432.4972 EKtot = 3514.8484 EPtot = -18947.3455
+ BOND = 24.9583 ANGLE = 26.4002 DIHED = 21.7426
+ 1-4 NB = 15.7179 1-4 EEL = -637.1787 VDWAALS = 2722.9394
+ EELEC = -21121.9252 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.4317
+ Density = 0.9901
+ DV/DL = -55.2627
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 296.22 PRESS = 0.0
+ Etot = -15432.4972 EKtot = 3514.8484 EPtot = -18947.3455
+ BOND = 24.9583 ANGLE = 26.4002 DIHED = 21.7426
+ 1-4 NB = 15.7179 1-4 EEL = -637.1787 VDWAALS = 2722.9394
+ EELEC = -21121.9252 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.4317
+ Density = 0.9901
+ DV/DL = -55.2627
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 300.80 PRESS = 0.0
+ Etot = -15450.8459 EKtot = 3569.1111 EPtot = -19019.9570
+ BOND = 16.9336 ANGLE = 30.2121 DIHED = 25.7875
+ 1-4 NB = 14.4573 1-4 EEL = -636.4812 VDWAALS = 2752.5772
+ EELEC = -21223.4436 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.4322
+ Density = 0.9899
+ DV/DL = -50.7532
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 300.80 PRESS = 0.0
+ Etot = -15450.8459 EKtot = 3569.1111 EPtot = -19019.9570
+ BOND = 16.9336 ANGLE = 30.2121 DIHED = 25.7875
+ 1-4 NB = 14.4573 1-4 EEL = -636.4812 VDWAALS = 2752.5772
+ EELEC = -21223.4436 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.4322
+ Density = 0.9899
+ DV/DL = -50.7532
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 304.77 PRESS = 0.0
+ Etot = -15363.7150 EKtot = 3616.2004 EPtot = -18979.9155
+ BOND = 18.4282 ANGLE = 24.0349 DIHED = 16.7001
+ 1-4 NB = 14.3510 1-4 EEL = -643.5514 VDWAALS = 2815.2836
+ EELEC = -21225.1620 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59704.1505
+ Density = 0.9936
+ DV/DL = -51.3522
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 304.77 PRESS = 0.0
+ Etot = -15363.7150 EKtot = 3616.2004 EPtot = -18979.9155
+ BOND = 18.4282 ANGLE = 24.0349 DIHED = 16.7001
+ 1-4 NB = 14.3510 1-4 EEL = -643.5514 VDWAALS = 2815.2836
+ EELEC = -21225.1620 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59704.1505
+ Density = 0.9936
+ DV/DL = -51.3522
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 305.87 PRESS = 0.0
+ Etot = -15401.2970 EKtot = 3629.2930 EPtot = -19030.5899
+ BOND = 18.7182 ANGLE = 27.8721 DIHED = 25.9037
+ 1-4 NB = 14.3768 1-4 EEL = -640.9371 VDWAALS = 2740.1739
+ EELEC = -21216.6974 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59558.7984
+ Density = 0.9960
+ DV/DL = -46.6465
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 305.87 PRESS = 0.0
+ Etot = -15401.2970 EKtot = 3629.2930 EPtot = -19030.5899
+ BOND = 18.7182 ANGLE = 27.8721 DIHED = 25.9037
+ 1-4 NB = 14.3768 1-4 EEL = -640.9371 VDWAALS = 2740.1739
+ EELEC = -21216.6974 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59558.7984
+ Density = 0.9960
+ DV/DL = -46.6465
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 300.51 PRESS = 0.0
+ Etot = -15391.7522 EKtot = 3565.7246 EPtot = -18957.4768
+ BOND = 21.5554 ANGLE = 20.8100 DIHED = 18.0678
+ 1-4 NB = 15.0241 1-4 EEL = -637.3352 VDWAALS = 2791.2454
+ EELEC = -21186.8444 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.2618
+ Density = 0.9857
+ DV/DL = -43.7970
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 300.51 PRESS = 0.0
+ Etot = -15391.7522 EKtot = 3565.7246 EPtot = -18957.4768
+ BOND = 21.5554 ANGLE = 20.8100 DIHED = 18.0678
+ 1-4 NB = 15.0241 1-4 EEL = -637.3352 VDWAALS = 2791.2454
+ EELEC = -21186.8444 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.2618
+ Density = 0.9857
+ DV/DL = -43.7970
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 299.04 PRESS = 0.0
+ Etot = -15442.2131 EKtot = 3548.2607 EPtot = -18990.4738
+ BOND = 26.4734 ANGLE = 22.8957 DIHED = 25.1458
+ 1-4 NB = 16.7207 1-4 EEL = -647.4646 VDWAALS = 2840.8090
+ EELEC = -21275.0538 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59927.5571
+ Density = 0.9899
+ DV/DL = -51.3392
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 299.04 PRESS = 0.0
+ Etot = -15442.2131 EKtot = 3548.2607 EPtot = -18990.4738
+ BOND = 26.4734 ANGLE = 22.8957 DIHED = 25.1458
+ 1-4 NB = 16.7207 1-4 EEL = -647.4646 VDWAALS = 2840.8090
+ EELEC = -21275.0538 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59927.5571
+ Density = 0.9899
+ DV/DL = -51.3392
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 300.29 PRESS = 0.0
+ Etot = -15408.0808 EKtot = 3563.0957 EPtot = -18971.1765
+ BOND = 21.4228 ANGLE = 26.5018 DIHED = 22.6063
+ 1-4 NB = 17.2189 1-4 EEL = -645.7343 VDWAALS = 2710.8897
+ EELEC = -21124.0816 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60450.2086
+ Density = 0.9814
+ DV/DL = -43.5278
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 300.29 PRESS = 0.0
+ Etot = -15408.0808 EKtot = 3563.0957 EPtot = -18971.1765
+ BOND = 21.4228 ANGLE = 26.5018 DIHED = 22.6063
+ 1-4 NB = 17.2189 1-4 EEL = -645.7343 VDWAALS = 2710.8897
+ EELEC = -21124.0816 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60450.2086
+ Density = 0.9814
+ DV/DL = -43.5278
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 299.54 PRESS = 0.0
+ Etot = -15322.7651 EKtot = 3554.1987 EPtot = -18876.9638
+ BOND = 33.2210 ANGLE = 23.1185 DIHED = 21.5572
+ 1-4 NB = 14.8465 1-4 EEL = -634.7168 VDWAALS = 2576.4040
+ EELEC = -20911.3942 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59716.1702
+ Density = 0.9934
+ DV/DL = -51.1730
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 299.54 PRESS = 0.0
+ Etot = -15322.7651 EKtot = 3554.1987 EPtot = -18876.9638
+ BOND = 33.2210 ANGLE = 23.1185 DIHED = 21.5572
+ 1-4 NB = 14.8465 1-4 EEL = -634.7168 VDWAALS = 2576.4040
+ EELEC = -20911.3942 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59716.1702
+ Density = 0.9934
+ DV/DL = -51.1730
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 298.56 PRESS = 0.0
+ Etot = -15483.8930 EKtot = 3542.6289 EPtot = -19026.5219
+ BOND = 27.9154 ANGLE = 18.2476 DIHED = 21.4445
+ 1-4 NB = 14.4730 1-4 EEL = -632.8951 VDWAALS = 2723.0547
+ EELEC = -21198.7619 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60131.7529
+ Density = 0.9866
+ DV/DL = -47.7844
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 298.56 PRESS = 0.0
+ Etot = -15483.8930 EKtot = 3542.6289 EPtot = -19026.5219
+ BOND = 27.9154 ANGLE = 18.2476 DIHED = 21.4445
+ 1-4 NB = 14.4730 1-4 EEL = -632.8951 VDWAALS = 2723.0547
+ EELEC = -21198.7619 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60131.7529
+ Density = 0.9866
+ DV/DL = -47.7844
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 294.03 PRESS = 0.0
+ Etot = -15563.8535 EKtot = 3488.7786 EPtot = -19052.6320
+ BOND = 23.9136 ANGLE = 18.4084 DIHED = 21.6895
+ 1-4 NB = 14.4057 1-4 EEL = -637.9591 VDWAALS = 2707.0397
+ EELEC = -21200.1298 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.3328
+ Density = 0.9894
+ DV/DL = -54.5671
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 294.03 PRESS = 0.0
+ Etot = -15563.8535 EKtot = 3488.7786 EPtot = -19052.6320
+ BOND = 23.9136 ANGLE = 18.4084 DIHED = 21.6895
+ 1-4 NB = 14.4057 1-4 EEL = -637.9591 VDWAALS = 2707.0397
+ EELEC = -21200.1298 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.3328
+ Density = 0.9894
+ DV/DL = -54.5671
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.14906
+
+| TI region 1
+
+
+ NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 301.94 PRESS = 0.0
+ Etot = -15480.0971 EKtot = 3582.6970 EPtot = -19062.7941
+ BOND = 22.1935 ANGLE = 19.6721 DIHED = 23.5582
+ 1-4 NB = 15.0009 1-4 EEL = -640.4336 VDWAALS = 2915.4913
+ EELEC = -21418.2766 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.3340
+ Density = 0.9867
+ DV/DL = -49.3363
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 301.94 PRESS = 0.0
+ Etot = -15480.0971 EKtot = 3582.6970 EPtot = -19062.7941
+ BOND = 22.1935 ANGLE = 19.6721 DIHED = 23.5582
+ 1-4 NB = 15.0009 1-4 EEL = -640.4336 VDWAALS = 2915.4913
+ EELEC = -21418.2766 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.3340
+ Density = 0.9867
+ DV/DL = -49.3363
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 299.92 PRESS = 0.0
+ Etot = -15389.5331 EKtot = 3558.6646 EPtot = -18948.1976
+ BOND = 21.5938 ANGLE = 26.2647 DIHED = 26.2613
+ 1-4 NB = 13.4275 1-4 EEL = -640.2234 VDWAALS = 2802.1064
+ EELEC = -21197.6279 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.2485
+ Density = 0.9907
+ DV/DL = -48.8282
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 299.92 PRESS = 0.0
+ Etot = -15389.5331 EKtot = 3558.6646 EPtot = -18948.1976
+ BOND = 21.5938 ANGLE = 26.2647 DIHED = 26.2613
+ 1-4 NB = 13.4275 1-4 EEL = -640.2234 VDWAALS = 2802.1064
+ EELEC = -21197.6279 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.2485
+ Density = 0.9907
+ DV/DL = -48.8282
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 296.87 PRESS = 0.0
+ Etot = -15408.7373 EKtot = 3522.4937 EPtot = -18931.2309
+ BOND = 22.4089 ANGLE = 17.6907 DIHED = 22.7182
+ 1-4 NB = 13.0332 1-4 EEL = -638.0040 VDWAALS = 2771.3236
+ EELEC = -21140.4016 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.9366
+ Density = 0.9890
+ DV/DL = -45.5582
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 296.87 PRESS = 0.0
+ Etot = -15408.7373 EKtot = 3522.4937 EPtot = -18931.2309
+ BOND = 22.4089 ANGLE = 17.6907 DIHED = 22.7182
+ 1-4 NB = 13.0332 1-4 EEL = -638.0040 VDWAALS = 2771.3236
+ EELEC = -21140.4016 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.9366
+ Density = 0.9890
+ DV/DL = -45.5582
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 298.40 PRESS = 0.0
+ Etot = -15527.2507 EKtot = 3540.6777 EPtot = -19067.9284
+ BOND = 18.5055 ANGLE = 19.2982 DIHED = 26.6311
+ 1-4 NB = 13.1813 1-4 EEL = -633.0979 VDWAALS = 2730.1729
+ EELEC = -21242.6195 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.1241
+ Density = 0.9825
+ DV/DL = -45.9932
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 298.40 PRESS = 0.0
+ Etot = -15527.2507 EKtot = 3540.6777 EPtot = -19067.9284
+ BOND = 18.5055 ANGLE = 19.2982 DIHED = 26.6311
+ 1-4 NB = 13.1813 1-4 EEL = -633.0979 VDWAALS = 2730.1729
+ EELEC = -21242.6195 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.1241
+ Density = 0.9825
+ DV/DL = -45.9932
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 294.56 PRESS = 0.0
+ Etot = -15517.5057 EKtot = 3495.0720 EPtot = -19012.5777
+ BOND = 27.5588 ANGLE = 25.5927 DIHED = 23.0100
+ 1-4 NB = 14.3291 1-4 EEL = -640.2009 VDWAALS = 2763.3178
+ EELEC = -21226.1851 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60584.9634
+ Density = 0.9792
+ DV/DL = -49.3336
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 294.56 PRESS = 0.0
+ Etot = -15517.5057 EKtot = 3495.0720 EPtot = -19012.5777
+ BOND = 27.5588 ANGLE = 25.5927 DIHED = 23.0100
+ 1-4 NB = 14.3291 1-4 EEL = -640.2009 VDWAALS = 2763.3178
+ EELEC = -21226.1851 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60584.9634
+ Density = 0.9792
+ DV/DL = -49.3336
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 293.87 PRESS = 0.0
+ Etot = -15667.0911 EKtot = 3486.9204 EPtot = -19154.0115
+ BOND = 28.9950 ANGLE = 24.8287 DIHED = 24.5532
+ 1-4 NB = 15.7657 1-4 EEL = -646.7316 VDWAALS = 2782.9672
+ EELEC = -21384.3898 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60403.9453
+ Density = 0.9821
+ DV/DL = -52.8185
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 293.87 PRESS = 0.0
+ Etot = -15667.0911 EKtot = 3486.9204 EPtot = -19154.0115
+ BOND = 28.9950 ANGLE = 24.8287 DIHED = 24.5532
+ 1-4 NB = 15.7657 1-4 EEL = -646.7316 VDWAALS = 2782.9672
+ EELEC = -21384.3898 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60403.9453
+ Density = 0.9821
+ DV/DL = -52.8185
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 294.29 PRESS = 0.0
+ Etot = -15462.6760 EKtot = 3491.9355 EPtot = -18954.6115
+ BOND = 21.5271 ANGLE = 23.2922 DIHED = 22.1918
+ 1-4 NB = 15.9364 1-4 EEL = -637.8852 VDWAALS = 2754.6193
+ EELEC = -21154.2931 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.6961
+ Density = 0.9880
+ DV/DL = -50.2169
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 294.29 PRESS = 0.0
+ Etot = -15462.6760 EKtot = 3491.9355 EPtot = -18954.6115
+ BOND = 21.5271 ANGLE = 23.2922 DIHED = 22.1918
+ 1-4 NB = 15.9364 1-4 EEL = -637.8852 VDWAALS = 2754.6193
+ EELEC = -21154.2931 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.6961
+ Density = 0.9880
+ DV/DL = -50.2169
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 299.19 PRESS = 0.0
+ Etot = -15462.5945 EKtot = 3549.9990 EPtot = -19012.5935
+ BOND = 22.1903 ANGLE = 25.5696 DIHED = 19.2717
+ 1-4 NB = 16.3244 1-4 EEL = -639.8258 VDWAALS = 2767.4682
+ EELEC = -21223.5919 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.0524
+ Density = 0.9918
+ DV/DL = -47.7433
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 299.19 PRESS = 0.0
+ Etot = -15462.5945 EKtot = 3549.9990 EPtot = -19012.5935
+ BOND = 22.1903 ANGLE = 25.5696 DIHED = 19.2717
+ 1-4 NB = 16.3244 1-4 EEL = -639.8258 VDWAALS = 2767.4682
+ EELEC = -21223.5919 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.0524
+ Density = 0.9918
+ DV/DL = -47.7433
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 301.84 PRESS = 0.0
+ Etot = -15327.2960 EKtot = 3581.4468 EPtot = -18908.7428
+ BOND = 21.3618 ANGLE = 23.2198 DIHED = 27.1088
+ 1-4 NB = 16.6359 1-4 EEL = -642.5268 VDWAALS = 2814.0707
+ EELEC = -21168.6129 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59840.5086
+ Density = 0.9914
+ DV/DL = -50.3154
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 301.84 PRESS = 0.0
+ Etot = -15327.2960 EKtot = 3581.4468 EPtot = -18908.7428
+ BOND = 21.3618 ANGLE = 23.2198 DIHED = 27.1088
+ 1-4 NB = 16.6359 1-4 EEL = -642.5268 VDWAALS = 2814.0707
+ EELEC = -21168.6129 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59840.5086
+ Density = 0.9914
+ DV/DL = -50.3154
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 298.49 PRESS = 0.0
+ Etot = -15423.6693 EKtot = 3541.7925 EPtot = -18965.4617
+ BOND = 21.8903 ANGLE = 21.7803 DIHED = 21.3786
+ 1-4 NB = 15.5729 1-4 EEL = -637.4567 VDWAALS = 2876.7999
+ EELEC = -21285.4270 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59613.4102
+ Density = 0.9951
+ DV/DL = -57.4641
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 298.49 PRESS = 0.0
+ Etot = -15423.6693 EKtot = 3541.7925 EPtot = -18965.4617
+ BOND = 21.8903 ANGLE = 21.7803 DIHED = 21.3786
+ 1-4 NB = 15.5729 1-4 EEL = -637.4567 VDWAALS = 2876.7999
+ EELEC = -21285.4270 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59613.4102
+ Density = 0.9951
+ DV/DL = -57.4641
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.10722
+
+| TI region 1
+
+
+ NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 298.31 PRESS = 0.0
+ Etot = -15546.1232 EKtot = 3539.6326 EPtot = -19085.7557
+ BOND = 15.2530 ANGLE = 25.5886 DIHED = 23.2217
+ 1-4 NB = 14.1587 1-4 EEL = -638.1741 VDWAALS = 2731.4244
+ EELEC = -21257.2281 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.6064
+ Density = 0.9903
+ DV/DL = -41.3373
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 298.31 PRESS = 0.0
+ Etot = -15546.1232 EKtot = 3539.6326 EPtot = -19085.7557
+ BOND = 15.2530 ANGLE = 25.5886 DIHED = 23.2217
+ 1-4 NB = 14.1587 1-4 EEL = -638.1741 VDWAALS = 2731.4244
+ EELEC = -21257.2281 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.6064
+ Density = 0.9903
+ DV/DL = -41.3373
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 301.93 PRESS = 0.0
+ Etot = -15440.3401 EKtot = 3582.5159 EPtot = -19022.8560
+ BOND = 20.7390 ANGLE = 16.4976 DIHED = 27.1668
+ 1-4 NB = 14.5800 1-4 EEL = -633.4826 VDWAALS = 2749.5225
+ EELEC = -21217.8794 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59783.2013
+ Density = 0.9923
+ DV/DL = -42.4855
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 301.93 PRESS = 0.0
+ Etot = -15440.3401 EKtot = 3582.5159 EPtot = -19022.8560
+ BOND = 20.7390 ANGLE = 16.4976 DIHED = 27.1668
+ 1-4 NB = 14.5800 1-4 EEL = -633.4826 VDWAALS = 2749.5225
+ EELEC = -21217.8794 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59783.2013
+ Density = 0.9923
+ DV/DL = -42.4855
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 302.17 PRESS = 0.0
+ Etot = -15445.0068 EKtot = 3585.3562 EPtot = -19030.3630
+ BOND = 21.5622 ANGLE = 24.2181 DIHED = 20.1966
+ 1-4 NB = 15.8632 1-4 EEL = -644.1606 VDWAALS = 2734.3045
+ EELEC = -21202.3470 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59544.1569
+ Density = 0.9963
+ DV/DL = -40.4017
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 302.17 PRESS = 0.0
+ Etot = -15445.0068 EKtot = 3585.3562 EPtot = -19030.3630
+ BOND = 21.5622 ANGLE = 24.2181 DIHED = 20.1966
+ 1-4 NB = 15.8632 1-4 EEL = -644.1606 VDWAALS = 2734.3045
+ EELEC = -21202.3470 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59544.1569
+ Density = 0.9963
+ DV/DL = -40.4017
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 297.06 PRESS = 0.0
+ Etot = -15409.1364 EKtot = 3524.7534 EPtot = -18933.8898
+ BOND = 26.2992 ANGLE = 27.5987 DIHED = 26.9287
+ 1-4 NB = 15.8983 1-4 EEL = -636.4187 VDWAALS = 2744.9399
+ EELEC = -21139.1360 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59693.4107
+ Density = 0.9938
+ DV/DL = -53.2791
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 297.06 PRESS = 0.0
+ Etot = -15409.1364 EKtot = 3524.7534 EPtot = -18933.8898
+ BOND = 26.2992 ANGLE = 27.5987 DIHED = 26.9287
+ 1-4 NB = 15.8983 1-4 EEL = -636.4187 VDWAALS = 2744.9399
+ EELEC = -21139.1360 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59693.4107
+ Density = 0.9938
+ DV/DL = -53.2791
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 292.65 PRESS = 0.0
+ Etot = -15594.1287 EKtot = 3472.4421 EPtot = -19066.5709
+ BOND = 21.8065 ANGLE = 18.6244 DIHED = 26.0289
+ 1-4 NB = 15.1647 1-4 EEL = -644.1460 VDWAALS = 2787.4800
+ EELEC = -21291.5294 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.4471
+ Density = 0.9889
+ DV/DL = -57.5550
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 292.65 PRESS = 0.0
+ Etot = -15594.1287 EKtot = 3472.4421 EPtot = -19066.5709
+ BOND = 21.8065 ANGLE = 18.6244 DIHED = 26.0289
+ 1-4 NB = 15.1647 1-4 EEL = -644.1460 VDWAALS = 2787.4800
+ EELEC = -21291.5294 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.4471
+ Density = 0.9889
+ DV/DL = -57.5550
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 295.13 PRESS = 0.0
+ Etot = -15454.1391 EKtot = 3501.8955 EPtot = -18956.0346
+ BOND = 16.3437 ANGLE = 25.1684 DIHED = 20.3903
+ 1-4 NB = 16.1128 1-4 EEL = -638.2414 VDWAALS = 2849.7975
+ EELEC = -21245.6059 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59366.6402
+ Density = 0.9993
+ DV/DL = -47.6418
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 295.13 PRESS = 0.0
+ Etot = -15454.1391 EKtot = 3501.8955 EPtot = -18956.0346
+ BOND = 16.3437 ANGLE = 25.1684 DIHED = 20.3903
+ 1-4 NB = 16.1128 1-4 EEL = -638.2414 VDWAALS = 2849.7975
+ EELEC = -21245.6059 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59366.6402
+ Density = 0.9993
+ DV/DL = -47.6418
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 294.75 PRESS = 0.0
+ Etot = -15456.5474 EKtot = 3497.3240 EPtot = -18953.8714
+ BOND = 16.2909 ANGLE = 18.2879 DIHED = 17.6297
+ 1-4 NB = 15.1547 1-4 EEL = -632.3938 VDWAALS = 2770.7093
+ EELEC = -21159.5500 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59751.4371
+ Density = 0.9928
+ DV/DL = -46.4490
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 294.75 PRESS = 0.0
+ Etot = -15456.5474 EKtot = 3497.3240 EPtot = -18953.8714
+ BOND = 16.2909 ANGLE = 18.2879 DIHED = 17.6297
+ 1-4 NB = 15.1547 1-4 EEL = -632.3938 VDWAALS = 2770.7093
+ EELEC = -21159.5500 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59751.4371
+ Density = 0.9928
+ DV/DL = -46.4490
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 298.66 PRESS = 0.0
+ Etot = -15538.7368 EKtot = 3543.7871 EPtot = -19082.5239
+ BOND = 20.1687 ANGLE = 20.7475 DIHED = 29.6218
+ 1-4 NB = 16.8931 1-4 EEL = -643.6442 VDWAALS = 2804.0305
+ EELEC = -21330.3413 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.7240
+ Density = 0.9908
+ DV/DL = -47.4339
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 298.66 PRESS = 0.0
+ Etot = -15538.7368 EKtot = 3543.7871 EPtot = -19082.5239
+ BOND = 20.1687 ANGLE = 20.7475 DIHED = 29.6218
+ 1-4 NB = 16.8931 1-4 EEL = -643.6442 VDWAALS = 2804.0305
+ EELEC = -21330.3413 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.7240
+ Density = 0.9908
+ DV/DL = -47.4339
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 295.59 PRESS = 0.0
+ Etot = -15550.0509 EKtot = 3507.3862 EPtot = -19057.4371
+ BOND = 14.0037 ANGLE = 26.4808 DIHED = 23.6600
+ 1-4 NB = 17.4849 1-4 EEL = -640.2727 VDWAALS = 2781.1241
+ EELEC = -21279.9179 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.2123
+ Density = 0.9856
+ DV/DL = -48.3389
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 295.59 PRESS = 0.0
+ Etot = -15550.0509 EKtot = 3507.3862 EPtot = -19057.4371
+ BOND = 14.0037 ANGLE = 26.4808 DIHED = 23.6600
+ 1-4 NB = 17.4849 1-4 EEL = -640.2727 VDWAALS = 2781.1241
+ EELEC = -21279.9179 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.2123
+ Density = 0.9856
+ DV/DL = -48.3389
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 300.27 PRESS = 0.0
+ Etot = -15411.8690 EKtot = 3562.8386 EPtot = -18974.7076
+ BOND = 18.6260 ANGLE = 22.1513 DIHED = 24.4169
+ 1-4 NB = 13.7764 1-4 EEL = -633.7208 VDWAALS = 2675.6453
+ EELEC = -21095.6027 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60530.7115
+ Density = 0.9801
+ DV/DL = -50.3967
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 300.27 PRESS = 0.0
+ Etot = -15411.8690 EKtot = 3562.8386 EPtot = -18974.7076
+ BOND = 18.6260 ANGLE = 22.1513 DIHED = 24.4169
+ 1-4 NB = 13.7764 1-4 EEL = -633.7208 VDWAALS = 2675.6453
+ EELEC = -21095.6027 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60530.7115
+ Density = 0.9801
+ DV/DL = -50.3967
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.26732
+
+| TI region 1
+
+
+ NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 297.18 PRESS = 0.0
+ Etot = -15387.4756 EKtot = 3526.2524 EPtot = -18913.7281
+ BOND = 22.9441 ANGLE = 18.2438 DIHED = 22.1785
+ 1-4 NB = 15.9241 1-4 EEL = -637.6558 VDWAALS = 2773.7773
+ EELEC = -21129.1401 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60752.1540
+ Density = 0.9765
+ DV/DL = -44.7072
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 297.18 PRESS = 0.0
+ Etot = -15387.4756 EKtot = 3526.2524 EPtot = -18913.7281
+ BOND = 22.9441 ANGLE = 18.2438 DIHED = 22.1785
+ 1-4 NB = 15.9241 1-4 EEL = -637.6558 VDWAALS = 2773.7773
+ EELEC = -21129.1401 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60752.1540
+ Density = 0.9765
+ DV/DL = -44.7072
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 295.98 PRESS = 0.0
+ Etot = -15430.8500 EKtot = 3511.9146 EPtot = -18942.7645
+ BOND = 20.2312 ANGLE = 22.1320 DIHED = 27.7265
+ 1-4 NB = 18.1257 1-4 EEL = -644.2939 VDWAALS = 2824.1421
+ EELEC = -21210.8281 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.2190
+ Density = 0.9797
+ DV/DL = -52.6512
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 295.98 PRESS = 0.0
+ Etot = -15430.8500 EKtot = 3511.9146 EPtot = -18942.7645
+ BOND = 20.2312 ANGLE = 22.1320 DIHED = 27.7265
+ 1-4 NB = 18.1257 1-4 EEL = -644.2939 VDWAALS = 2824.1421
+ EELEC = -21210.8281 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.2190
+ Density = 0.9797
+ DV/DL = -52.6512
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 296.56 PRESS = 0.0
+ Etot = -15563.9724 EKtot = 3518.8428 EPtot = -19082.8152
+ BOND = 25.1456 ANGLE = 21.3856 DIHED = 21.8260
+ 1-4 NB = 16.0772 1-4 EEL = -635.4749 VDWAALS = 2743.2558
+ EELEC = -21275.0304 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60131.3699
+ Density = 0.9866
+ DV/DL = -45.0078
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 296.56 PRESS = 0.0
+ Etot = -15563.9724 EKtot = 3518.8428 EPtot = -19082.8152
+ BOND = 25.1456 ANGLE = 21.3856 DIHED = 21.8260
+ 1-4 NB = 16.0772 1-4 EEL = -635.4749 VDWAALS = 2743.2558
+ EELEC = -21275.0304 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60131.3699
+ Density = 0.9866
+ DV/DL = -45.0078
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 295.85 PRESS = 0.0
+ Etot = -15506.5813 EKtot = 3510.3633 EPtot = -19016.9445
+ BOND = 20.1498 ANGLE = 22.6646 DIHED = 24.1913
+ 1-4 NB = 15.8590 1-4 EEL = -641.3233 VDWAALS = 2772.5316
+ EELEC = -21231.0174 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.7489
+ Density = 0.9857
+ DV/DL = -41.6330
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 295.85 PRESS = 0.0
+ Etot = -15506.5813 EKtot = 3510.3633 EPtot = -19016.9445
+ BOND = 20.1498 ANGLE = 22.6646 DIHED = 24.1913
+ 1-4 NB = 15.8590 1-4 EEL = -641.3233 VDWAALS = 2772.5316
+ EELEC = -21231.0174 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.7489
+ Density = 0.9857
+ DV/DL = -41.6330
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 305.44 PRESS = 0.0
+ Etot = -15233.5498 EKtot = 3624.2100 EPtot = -18857.7598
+ BOND = 22.2214 ANGLE = 29.1330 DIHED = 28.1838
+ 1-4 NB = 13.0509 1-4 EEL = -635.9370 VDWAALS = 2783.0447
+ EELEC = -21097.4565 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60467.2339
+ Density = 0.9811
+ DV/DL = -45.3075
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 305.44 PRESS = 0.0
+ Etot = -15233.5498 EKtot = 3624.2100 EPtot = -18857.7598
+ BOND = 22.2214 ANGLE = 29.1330 DIHED = 28.1838
+ 1-4 NB = 13.0509 1-4 EEL = -635.9370 VDWAALS = 2783.0447
+ EELEC = -21097.4565 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60467.2339
+ Density = 0.9811
+ DV/DL = -45.3075
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 296.72 PRESS = 0.0
+ Etot = -15393.6606 EKtot = 3520.7456 EPtot = -18914.4062
+ BOND = 18.2995 ANGLE = 26.3268 DIHED = 31.3927
+ 1-4 NB = 13.0594 1-4 EEL = -635.0434 VDWAALS = 2729.5015
+ EELEC = -21097.9426 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60672.9622
+ Density = 0.9778
+ DV/DL = -54.7283
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 296.72 PRESS = 0.0
+ Etot = -15393.6606 EKtot = 3520.7456 EPtot = -18914.4062
+ BOND = 18.2995 ANGLE = 26.3268 DIHED = 31.3927
+ 1-4 NB = 13.0594 1-4 EEL = -635.0434 VDWAALS = 2729.5015
+ EELEC = -21097.9426 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60672.9622
+ Density = 0.9778
+ DV/DL = -54.7283
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 289.05 PRESS = 0.0
+ Etot = -15510.8667 EKtot = 3429.7485 EPtot = -18940.6152
+ BOND = 21.3626 ANGLE = 21.5498 DIHED = 25.9633
+ 1-4 NB = 14.7523 1-4 EEL = -637.0592 VDWAALS = 2677.4863
+ EELEC = -21064.6704 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.2794
+ Density = 0.9900
+ DV/DL = -50.1081
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 289.05 PRESS = 0.0
+ Etot = -15510.8667 EKtot = 3429.7485 EPtot = -18940.6152
+ BOND = 21.3626 ANGLE = 21.5498 DIHED = 25.9633
+ 1-4 NB = 14.7523 1-4 EEL = -637.0592 VDWAALS = 2677.4863
+ EELEC = -21064.6704 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.2794
+ Density = 0.9900
+ DV/DL = -50.1081
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 294.31 PRESS = 0.0
+ Etot = -15597.2773 EKtot = 3492.1914 EPtot = -19089.4687
+ BOND = 25.3612 ANGLE = 26.2251 DIHED = 26.2246
+ 1-4 NB = 15.9770 1-4 EEL = -644.1090 VDWAALS = 2929.9739
+ EELEC = -21469.1215 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.2041
+ Density = 0.9890
+ DV/DL = -47.0255
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 294.31 PRESS = 0.0
+ Etot = -15597.2773 EKtot = 3492.1914 EPtot = -19089.4687
+ BOND = 25.3612 ANGLE = 26.2251 DIHED = 26.2246
+ 1-4 NB = 15.9770 1-4 EEL = -644.1090 VDWAALS = 2929.9739
+ EELEC = -21469.1215 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.2041
+ Density = 0.9890
+ DV/DL = -47.0255
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 298.81 PRESS = 0.0
+ Etot = -15397.2482 EKtot = 3545.5461 EPtot = -18942.7943
+ BOND = 16.0503 ANGLE = 16.7651 DIHED = 31.6562
+ 1-4 NB = 15.0983 1-4 EEL = -635.9698 VDWAALS = 2743.5737
+ EELEC = -21129.9681 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.1237
+ Density = 0.9848
+ DV/DL = -56.0950
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 298.81 PRESS = 0.0
+ Etot = -15397.2482 EKtot = 3545.5461 EPtot = -18942.7943
+ BOND = 16.0503 ANGLE = 16.7651 DIHED = 31.6562
+ 1-4 NB = 15.0983 1-4 EEL = -635.9698 VDWAALS = 2743.5737
+ EELEC = -21129.9681 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.1237
+ Density = 0.9848
+ DV/DL = -56.0950
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 296.67 PRESS = 0.0
+ Etot = -15425.8435 EKtot = 3520.1499 EPtot = -18945.9934
+ BOND = 17.4684 ANGLE = 18.4318 DIHED = 19.0963
+ 1-4 NB = 15.1144 1-4 EEL = -639.3217 VDWAALS = 2771.8792
+ EELEC = -21148.6619 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60628.2701
+ Density = 0.9785
+ DV/DL = -54.5438
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 296.67 PRESS = 0.0
+ Etot = -15425.8435 EKtot = 3520.1499 EPtot = -18945.9934
+ BOND = 17.4684 ANGLE = 18.4318 DIHED = 19.0963
+ 1-4 NB = 15.1144 1-4 EEL = -639.3217 VDWAALS = 2771.8792
+ EELEC = -21148.6619 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60628.2701
+ Density = 0.9785
+ DV/DL = -54.5438
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.21320
+wrapping first mol.: 0.00000 0.00000 34.21320
+
+| TI region 1
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 296.80 PRESS = 0.0
+ Etot = -15582.7261 EKtot = 3521.6763 EPtot = -19104.4024
+ BOND = 17.7622 ANGLE = 19.7310 DIHED = 22.2203
+ 1-4 NB = 17.2505 1-4 EEL = -637.8189 VDWAALS = 2716.2198
+ EELEC = -21259.7674 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60464.7548
+ Density = 0.9811
+ DV/DL = -47.9224
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 296.80 PRESS = 0.0
+ Etot = -15582.7261 EKtot = 3521.6763 EPtot = -19104.4024
+ BOND = 17.7622 ANGLE = 19.7310 DIHED = 22.2203
+ 1-4 NB = 17.2505 1-4 EEL = -637.8189 VDWAALS = 2716.2198
+ EELEC = -21259.7674 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60464.7548
+ Density = 0.9811
+ DV/DL = -47.9224
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.90 PRESS = 0.0
+ Etot = -15467.9506 EKtot = 3534.6823 EPtot = -19002.6329
+ BOND = 21.3975 ANGLE = 23.5580 DIHED = 23.4755
+ 1-4 NB = 15.6623 1-4 EEL = -639.9569 VDWAALS = 2773.7183
+ EELEC = -21220.4876 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.0503
+ Density = 0.9874
+ DV/DL = -48.4235
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.96 PRESS = 0.0
+ Etot = 86.8980 EKtot = 47.0102 EPtot = 70.2859
+ BOND = 4.0369 ANGLE = 3.8301 DIHED = 3.8477
+ 1-4 NB = 1.4551 1-4 EEL = 4.2291 VDWAALS = 69.7302
+ EELEC = 113.2386 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 335.6223
+ Density = 0.0055
+ DV/DL = 3.8172
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.90 PRESS = 0.0
+ Etot = -15467.9506 EKtot = 3534.6823 EPtot = -19002.6329
+ BOND = 21.3975 ANGLE = 23.5580 DIHED = 23.4755
+ 1-4 NB = 15.6623 1-4 EEL = -639.9569 VDWAALS = 2773.7183
+ EELEC = -21220.4876 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.0503
+ Density = 0.9874
+ DV/DL = -48.4235
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.96 PRESS = 0.0
+ Etot = 86.8980 EKtot = 47.0102 EPtot = 70.2859
+ BOND = 4.0369 ANGLE = 3.8301 DIHED = 3.8477
+ 1-4 NB = 1.4551 1-4 EEL = 4.2291 VDWAALS = 69.7302
+ EELEC = 113.2386 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 335.6223
+ Density = 0.0055
+ DV/DL = 3.8172
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.96 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -47.9372
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -47.9372
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 292.84 PRESS = 0.0
+ Etot = -15482.7315 EKtot = 3474.7524 EPtot = -18957.4840
+ BOND = 22.2061 ANGLE = 30.0780 DIHED = 16.6699
+ 1-4 NB = 14.0537 1-4 EEL = -634.6369 VDWAALS = 2913.2125
+ EELEC = -21319.0673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60406.7264
+ Density = 0.9821
+ DV/DL = -51.8586
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 292.84 PRESS = 0.0
+ Etot = -15482.7315 EKtot = 3474.7524 EPtot = -18957.4840
+ BOND = 22.2061 ANGLE = 30.0780 DIHED = 16.6699
+ 1-4 NB = 14.0537 1-4 EEL = -634.6369 VDWAALS = 2913.2125
+ EELEC = -21319.0673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60406.7264
+ Density = 0.9821
+ DV/DL = -51.8586
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 296.00 PRESS = 0.0
+ Etot = -15521.1403 EKtot = 3512.2236 EPtot = -19033.3640
+ BOND = 23.3560 ANGLE = 32.3723 DIHED = 21.4895
+ 1-4 NB = 13.3692 1-4 EEL = -634.0900 VDWAALS = 2698.2039
+ EELEC = -21188.0647 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.0183
+ Density = 0.9838
+ DV/DL = -45.6392
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 296.00 PRESS = 0.0
+ Etot = -15521.1403 EKtot = 3512.2236 EPtot = -19033.3640
+ BOND = 23.3560 ANGLE = 32.3723 DIHED = 21.4895
+ 1-4 NB = 13.3692 1-4 EEL = -634.0900 VDWAALS = 2698.2039
+ EELEC = -21188.0647 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.0183
+ Density = 0.9838
+ DV/DL = -45.6392
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 296.01 PRESS = 0.0
+ Etot = -15657.0378 EKtot = 3512.2722 EPtot = -19169.3100
+ BOND = 17.0721 ANGLE = 19.7104 DIHED = 24.6306
+ 1-4 NB = 16.8799 1-4 EEL = -638.6733 VDWAALS = 2877.6933
+ EELEC = -21486.6230 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.7947
+ Density = 0.9829
+ DV/DL = -50.7890
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 296.01 PRESS = 0.0
+ Etot = -15657.0378 EKtot = 3512.2722 EPtot = -19169.3100
+ BOND = 17.0721 ANGLE = 19.7104 DIHED = 24.6306
+ 1-4 NB = 16.8799 1-4 EEL = -638.6733 VDWAALS = 2877.6933
+ EELEC = -21486.6230 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60353.7947
+ Density = 0.9829
+ DV/DL = -50.7890
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 298.67 PRESS = 0.0
+ Etot = -15481.8340 EKtot = 3543.9011 EPtot = -19025.7351
+ BOND = 20.5939 ANGLE = 24.1511 DIHED = 26.3062
+ 1-4 NB = 15.6410 1-4 EEL = -636.7192 VDWAALS = 2697.9489
+ EELEC = -21173.6572 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.4889
+ Density = 0.9885
+ DV/DL = -53.6703
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 298.67 PRESS = 0.0
+ Etot = -15481.8340 EKtot = 3543.9011 EPtot = -19025.7351
+ BOND = 20.5939 ANGLE = 24.1511 DIHED = 26.3062
+ 1-4 NB = 15.6410 1-4 EEL = -636.7192 VDWAALS = 2697.9489
+ EELEC = -21173.6572 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.4889
+ Density = 0.9885
+ DV/DL = -53.6703
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 292.63 PRESS = 0.0
+ Etot = -15658.1481 EKtot = 3472.1855 EPtot = -19130.3337
+ BOND = 27.6418 ANGLE = 22.4528 DIHED = 22.1300
+ 1-4 NB = 14.1862 1-4 EEL = -642.1553 VDWAALS = 2794.7386
+ EELEC = -21369.3277 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59716.6295
+ Density = 0.9934
+ DV/DL = -47.8347
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 292.63 PRESS = 0.0
+ Etot = -15658.1481 EKtot = 3472.1855 EPtot = -19130.3337
+ BOND = 27.6418 ANGLE = 22.4528 DIHED = 22.1300
+ 1-4 NB = 14.1862 1-4 EEL = -642.1553 VDWAALS = 2794.7386
+ EELEC = -21369.3277 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59716.6295
+ Density = 0.9934
+ DV/DL = -47.8347
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 302.26 PRESS = 0.0
+ Etot = -15482.8071 EKtot = 3586.5034 EPtot = -19069.3105
+ BOND = 15.2821 ANGLE = 21.2000 DIHED = 23.6297
+ 1-4 NB = 19.3221 1-4 EEL = -642.9155 VDWAALS = 2768.0585
+ EELEC = -21273.8874 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.0939
+ Density = 0.9883
+ DV/DL = -52.4393
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 302.26 PRESS = 0.0
+ Etot = -15482.8071 EKtot = 3586.5034 EPtot = -19069.3105
+ BOND = 15.2821 ANGLE = 21.2000 DIHED = 23.6297
+ 1-4 NB = 19.3221 1-4 EEL = -642.9155 VDWAALS = 2768.0585
+ EELEC = -21273.8874 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.0939
+ Density = 0.9883
+ DV/DL = -52.4393
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 297.18 PRESS = 0.0
+ Etot = -15479.4730 EKtot = 3526.1470 EPtot = -19005.6199
+ BOND = 23.5832 ANGLE = 15.3007 DIHED = 23.6220
+ 1-4 NB = 17.0043 1-4 EEL = -641.4435 VDWAALS = 2744.3453
+ EELEC = -21188.0319 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.2436
+ Density = 0.9922
+ DV/DL = -47.8017
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 297.18 PRESS = 0.0
+ Etot = -15479.4730 EKtot = 3526.1470 EPtot = -19005.6199
+ BOND = 23.5832 ANGLE = 15.3007 DIHED = 23.6220
+ 1-4 NB = 17.0043 1-4 EEL = -641.4435 VDWAALS = 2744.3453
+ EELEC = -21188.0319 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.2436
+ Density = 0.9922
+ DV/DL = -47.8017
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 292.96 PRESS = 0.0
+ Etot = -15498.8593 EKtot = 3476.1599 EPtot = -18975.0192
+ BOND = 24.3905 ANGLE = 23.1024 DIHED = 23.4174
+ 1-4 NB = 14.3800 1-4 EEL = -635.5540 VDWAALS = 2809.2460
+ EELEC = -21234.0014 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59743.1110
+ Density = 0.9930
+ DV/DL = -47.8130
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 292.96 PRESS = 0.0
+ Etot = -15498.8593 EKtot = 3476.1599 EPtot = -18975.0192
+ BOND = 24.3905 ANGLE = 23.1024 DIHED = 23.4174
+ 1-4 NB = 14.3800 1-4 EEL = -635.5540 VDWAALS = 2809.2460
+ EELEC = -21234.0014 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59743.1110
+ Density = 0.9930
+ DV/DL = -47.8130
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 301.17 PRESS = 0.0
+ Etot = -15444.4169 EKtot = 3573.5266 EPtot = -19017.9435
+ BOND = 23.7692 ANGLE = 19.8138 DIHED = 22.6792
+ 1-4 NB = 14.1856 1-4 EEL = -641.5394 VDWAALS = 2670.3175
+ EELEC = -21127.1694 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59628.2422
+ Density = 0.9949
+ DV/DL = -50.7022
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 301.17 PRESS = 0.0
+ Etot = -15444.4169 EKtot = 3573.5266 EPtot = -19017.9435
+ BOND = 23.7692 ANGLE = 19.8138 DIHED = 22.6792
+ 1-4 NB = 14.1856 1-4 EEL = -641.5394 VDWAALS = 2670.3175
+ EELEC = -21127.1694 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59628.2422
+ Density = 0.9949
+ DV/DL = -50.7022
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.16261
+
+| TI region 1
+
+
+ NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 294.20 PRESS = 0.0
+ Etot = -15586.6602 EKtot = 3490.8054 EPtot = -19077.4656
+ BOND = 18.2344 ANGLE = 18.9314 DIHED = 17.2350
+ 1-4 NB = 16.2409 1-4 EEL = -640.1632 VDWAALS = 2820.2766
+ EELEC = -21328.2207 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.9799
+ Density = 0.9855
+ DV/DL = -47.8219
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 294.20 PRESS = 0.0
+ Etot = -15586.6602 EKtot = 3490.8054 EPtot = -19077.4656
+ BOND = 18.2344 ANGLE = 18.9314 DIHED = 17.2350
+ 1-4 NB = 16.2409 1-4 EEL = -640.1632 VDWAALS = 2820.2766
+ EELEC = -21328.2207 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.9799
+ Density = 0.9855
+ DV/DL = -47.8219
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 296.82 PRESS = 0.0
+ Etot = -15432.3860 EKtot = 3521.9658 EPtot = -18954.3518
+ BOND = 20.6313 ANGLE = 23.5130 DIHED = 23.9634
+ 1-4 NB = 14.9811 1-4 EEL = -642.0886 VDWAALS = 2758.1529
+ EELEC = -21153.5049 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.0591
+ Density = 0.9830
+ DV/DL = -52.4286
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 296.82 PRESS = 0.0
+ Etot = -15432.3860 EKtot = 3521.9658 EPtot = -18954.3518
+ BOND = 20.6313 ANGLE = 23.5130 DIHED = 23.9634
+ 1-4 NB = 14.9811 1-4 EEL = -642.0886 VDWAALS = 2758.1529
+ EELEC = -21153.5049 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.0591
+ Density = 0.9830
+ DV/DL = -52.4286
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 300.75 PRESS = 0.0
+ Etot = -15420.2658 EKtot = 3568.5146 EPtot = -18988.7805
+ BOND = 21.2252 ANGLE = 28.6850 DIHED = 18.9112
+ 1-4 NB = 14.5499 1-4 EEL = -640.9625 VDWAALS = 2753.0010
+ EELEC = -21184.1902 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.9792
+ Density = 0.9900
+ DV/DL = -51.1534
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 300.75 PRESS = 0.0
+ Etot = -15420.2658 EKtot = 3568.5146 EPtot = -18988.7805
+ BOND = 21.2252 ANGLE = 28.6850 DIHED = 18.9112
+ 1-4 NB = 14.5499 1-4 EEL = -640.9625 VDWAALS = 2753.0010
+ EELEC = -21184.1902 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.9792
+ Density = 0.9900
+ DV/DL = -51.1534
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 293.82 PRESS = 0.0
+ Etot = -15498.2600 EKtot = 3486.3010 EPtot = -18984.5610
+ BOND = 24.3400 ANGLE = 23.4721 DIHED = 20.2786
+ 1-4 NB = 15.4142 1-4 EEL = -635.0840 VDWAALS = 2782.2161
+ EELEC = -21215.1980 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.1183
+ Density = 0.9797
+ DV/DL = -54.6239
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 293.82 PRESS = 0.0
+ Etot = -15498.2600 EKtot = 3486.3010 EPtot = -18984.5610
+ BOND = 24.3400 ANGLE = 23.4721 DIHED = 20.2786
+ 1-4 NB = 15.4142 1-4 EEL = -635.0840 VDWAALS = 2782.2161
+ EELEC = -21215.1980 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.1183
+ Density = 0.9797
+ DV/DL = -54.6239
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 292.23 PRESS = 0.0
+ Etot = -15510.4121 EKtot = 3467.4375 EPtot = -18977.8496
+ BOND = 21.3560 ANGLE = 29.6443 DIHED = 23.3219
+ 1-4 NB = 16.4033 1-4 EEL = -638.9247 VDWAALS = 2738.4246
+ EELEC = -21168.0748 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.6457
+ Density = 0.9916
+ DV/DL = -38.7536
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 292.23 PRESS = 0.0
+ Etot = -15510.4121 EKtot = 3467.4375 EPtot = -18977.8496
+ BOND = 21.3560 ANGLE = 29.6443 DIHED = 23.3219
+ 1-4 NB = 16.4033 1-4 EEL = -638.9247 VDWAALS = 2738.4246
+ EELEC = -21168.0748 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.6457
+ Density = 0.9916
+ DV/DL = -38.7536
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 301.58 PRESS = 0.0
+ Etot = -15443.8352 EKtot = 3578.4358 EPtot = -19022.2710
+ BOND = 15.7795 ANGLE = 25.2098 DIHED = 30.1826
+ 1-4 NB = 18.6131 1-4 EEL = -643.3601 VDWAALS = 2768.3932
+ EELEC = -21237.0891 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.1208
+ Density = 0.9893
+ DV/DL = -47.5359
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 301.58 PRESS = 0.0
+ Etot = -15443.8355 EKtot = 3578.4355 EPtot = -19022.2710
+ BOND = 15.7795 ANGLE = 25.2098 DIHED = 30.1826
+ 1-4 NB = 18.6131 1-4 EEL = -643.3601 VDWAALS = 2768.3932
+ EELEC = -21237.0891 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.1208
+ Density = 0.9893
+ DV/DL = -47.5359
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 297.49 PRESS = 0.0
+ Etot = -15502.5119 EKtot = 3529.8721 EPtot = -19032.3840
+ BOND = 25.0548 ANGLE = 21.4348 DIHED = 21.1794
+ 1-4 NB = 15.4570 1-4 EEL = -639.4763 VDWAALS = 2884.6243
+ EELEC = -21360.6579 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.9604
+ Density = 0.9932
+ DV/DL = -50.9252
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 297.49 PRESS = 0.0
+ Etot = -15502.5119 EKtot = 3529.8721 EPtot = -19032.3840
+ BOND = 25.0548 ANGLE = 21.4348 DIHED = 21.1794
+ 1-4 NB = 15.4570 1-4 EEL = -639.4763 VDWAALS = 2884.6243
+ EELEC = -21360.6579 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.9604
+ Density = 0.9932
+ DV/DL = -50.9252
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 300.49 PRESS = 0.0
+ Etot = -15455.0802 EKtot = 3565.4338 EPtot = -19020.5141
+ BOND = 15.7368 ANGLE = 25.6529 DIHED = 16.6164
+ 1-4 NB = 14.5794 1-4 EEL = -641.4019 VDWAALS = 2824.8202
+ EELEC = -21276.5178 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59666.6740
+ Density = 0.9942
+ DV/DL = -55.0963
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 300.49 PRESS = 0.0
+ Etot = -15455.0802 EKtot = 3565.4338 EPtot = -19020.5141
+ BOND = 15.7368 ANGLE = 25.6529 DIHED = 16.6164
+ 1-4 NB = 14.5794 1-4 EEL = -641.4019 VDWAALS = 2824.8202
+ EELEC = -21276.5178 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59666.6740
+ Density = 0.9942
+ DV/DL = -55.0963
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 291.91 PRESS = 0.0
+ Etot = -15492.1159 EKtot = 3463.6704 EPtot = -18955.7863
+ BOND = 21.9174 ANGLE = 29.3300 DIHED = 18.4105
+ 1-4 NB = 15.8067 1-4 EEL = -644.0763 VDWAALS = 2751.1949
+ EELEC = -21148.3695 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.0042
+ Density = 0.9885
+ DV/DL = -45.0024
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 291.91 PRESS = 0.0
+ Etot = -15492.1159 EKtot = 3463.6704 EPtot = -18955.7863
+ BOND = 21.9174 ANGLE = 29.3300 DIHED = 18.4105
+ 1-4 NB = 15.8067 1-4 EEL = -644.0763 VDWAALS = 2751.1949
+ EELEC = -21148.3695 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.0042
+ Density = 0.9885
+ DV/DL = -45.0024
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 296.58 PRESS = 0.0
+ Etot = -15425.6222 EKtot = 3519.1030 EPtot = -18944.7253
+ BOND = 25.9955 ANGLE = 24.8171 DIHED = 26.9883
+ 1-4 NB = 15.2002 1-4 EEL = -636.3492 VDWAALS = 2727.8018
+ EELEC = -21129.1790 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.6725
+ Density = 0.9946
+ DV/DL = -50.4641
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 296.58 PRESS = 0.0
+ Etot = -15425.6222 EKtot = 3519.1030 EPtot = -18944.7253
+ BOND = 25.9955 ANGLE = 24.8171 DIHED = 26.9883
+ 1-4 NB = 15.2002 1-4 EEL = -636.3492 VDWAALS = 2727.8018
+ EELEC = -21129.1790 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.6725
+ Density = 0.9946
+ DV/DL = -50.4641
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.14136
+
+| TI region 1
+
+
+ NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 303.13 PRESS = 0.0
+ Etot = -15475.7347 EKtot = 3596.8052 EPtot = -19072.5399
+ BOND = 20.6056 ANGLE = 25.9640 DIHED = 22.9125
+ 1-4 NB = 16.4362 1-4 EEL = -643.5043 VDWAALS = 2783.3706
+ EELEC = -21298.3246 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.6936
+ Density = 0.9873
+ DV/DL = -47.8964
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 303.13 PRESS = 0.0
+ Etot = -15475.7347 EKtot = 3596.8052 EPtot = -19072.5399
+ BOND = 20.6056 ANGLE = 25.9640 DIHED = 22.9125
+ 1-4 NB = 16.4362 1-4 EEL = -643.5043 VDWAALS = 2783.3706
+ EELEC = -21298.3246 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60084.6936
+ Density = 0.9873
+ DV/DL = -47.8964
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 298.29 PRESS = 0.0
+ Etot = -15392.2274 EKtot = 3539.3315 EPtot = -18931.5589
+ BOND = 19.9426 ANGLE = 29.9866 DIHED = 28.5456
+ 1-4 NB = 15.8185 1-4 EEL = -636.6178 VDWAALS = 2820.3438
+ EELEC = -21209.5782 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60177.5732
+ Density = 0.9858
+ DV/DL = -56.5457
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 298.29 PRESS = 0.0
+ Etot = -15392.2274 EKtot = 3539.3315 EPtot = -18931.5589
+ BOND = 19.9426 ANGLE = 29.9866 DIHED = 28.5456
+ 1-4 NB = 15.8185 1-4 EEL = -636.6178 VDWAALS = 2820.3438
+ EELEC = -21209.5782 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60177.5732
+ Density = 0.9858
+ DV/DL = -56.5457
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 297.69 PRESS = 0.0
+ Etot = -15601.0479 EKtot = 3532.2114 EPtot = -19133.2593
+ BOND = 19.6675 ANGLE = 25.2465 DIHED = 30.6117
+ 1-4 NB = 15.3200 1-4 EEL = -638.8183 VDWAALS = 2845.5822
+ EELEC = -21430.8688 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60159.2234
+ Density = 0.9861
+ DV/DL = -49.0959
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 297.69 PRESS = 0.0
+ Etot = -15601.0479 EKtot = 3532.2114 EPtot = -19133.2593
+ BOND = 19.6675 ANGLE = 25.2465 DIHED = 30.6117
+ 1-4 NB = 15.3200 1-4 EEL = -638.8183 VDWAALS = 2845.5822
+ EELEC = -21430.8688 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60159.2234
+ Density = 0.9861
+ DV/DL = -49.0959
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 296.39 PRESS = 0.0
+ Etot = -15410.3614 EKtot = 3516.8135 EPtot = -18927.1748
+ BOND = 14.7240 ANGLE = 17.2937 DIHED = 27.5241
+ 1-4 NB = 15.3671 1-4 EEL = -635.7968 VDWAALS = 2776.9980
+ EELEC = -21143.2849 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59465.3484
+ Density = 0.9976
+ DV/DL = -51.4865
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 296.39 PRESS = 0.0
+ Etot = -15410.3614 EKtot = 3516.8135 EPtot = -18927.1748
+ BOND = 14.7240 ANGLE = 17.2937 DIHED = 27.5241
+ 1-4 NB = 15.3671 1-4 EEL = -635.7968 VDWAALS = 2776.9980
+ EELEC = -21143.2849 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59465.3484
+ Density = 0.9976
+ DV/DL = -51.4865
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 300.61 PRESS = 0.0
+ Etot = -15419.2026 EKtot = 3566.9380 EPtot = -18986.1406
+ BOND = 22.6422 ANGLE = 26.7667 DIHED = 24.1729
+ 1-4 NB = 14.2130 1-4 EEL = -637.4028 VDWAALS = 2772.8747
+ EELEC = -21209.4073 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60524.9634
+ Density = 0.9801
+ DV/DL = -47.0062
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 300.61 PRESS = 0.0
+ Etot = -15419.2026 EKtot = 3566.9380 EPtot = -18986.1406
+ BOND = 22.6422 ANGLE = 26.7667 DIHED = 24.1729
+ 1-4 NB = 14.2130 1-4 EEL = -637.4028 VDWAALS = 2772.8747
+ EELEC = -21209.4073 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60524.9634
+ Density = 0.9801
+ DV/DL = -47.0062
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 296.71 PRESS = 0.0
+ Etot = -15501.0188 EKtot = 3520.6638 EPtot = -19021.6827
+ BOND = 19.1030 ANGLE = 19.4632 DIHED = 24.2229
+ 1-4 NB = 14.5375 1-4 EEL = -642.2590 VDWAALS = 2641.3295
+ EELEC = -21098.0799 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60799.8212
+ Density = 0.9757
+ DV/DL = -47.4467
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 296.71 PRESS = 0.0
+ Etot = -15501.0188 EKtot = 3520.6638 EPtot = -19021.6827
+ BOND = 19.1030 ANGLE = 19.4632 DIHED = 24.2229
+ 1-4 NB = 14.5375 1-4 EEL = -642.2590 VDWAALS = 2641.3295
+ EELEC = -21098.0799 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60799.8212
+ Density = 0.9757
+ DV/DL = -47.4467
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 297.23 PRESS = 0.0
+ Etot = -15481.1746 EKtot = 3526.7344 EPtot = -19007.9090
+ BOND = 16.4612 ANGLE = 23.5337 DIHED = 30.2341
+ 1-4 NB = 15.6407 1-4 EEL = -644.4265 VDWAALS = 2825.3661
+ EELEC = -21274.7182 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.8453
+ Density = 0.9856
+ DV/DL = -49.6149
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 297.23 PRESS = 0.0
+ Etot = -15481.1746 EKtot = 3526.7344 EPtot = -19007.9090
+ BOND = 16.4612 ANGLE = 23.5337 DIHED = 30.2341
+ 1-4 NB = 15.6407 1-4 EEL = -644.4265 VDWAALS = 2825.3661
+ EELEC = -21274.7182 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.8453
+ Density = 0.9856
+ DV/DL = -49.6149
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 288.90 PRESS = 0.0
+ Etot = -15609.0215 EKtot = 3427.9277 EPtot = -19036.9492
+ BOND = 16.7354 ANGLE = 23.5160 DIHED = 24.8399
+ 1-4 NB = 15.7697 1-4 EEL = -640.5216 VDWAALS = 2773.4678
+ EELEC = -21250.7565 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59749.8481
+ Density = 0.9929
+ DV/DL = -52.6691
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 288.90 PRESS = 0.0
+ Etot = -15609.0215 EKtot = 3427.9277 EPtot = -19036.9492
+ BOND = 16.7354 ANGLE = 23.5160 DIHED = 24.8399
+ 1-4 NB = 15.7697 1-4 EEL = -640.5216 VDWAALS = 2773.4678
+ EELEC = -21250.7565 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59749.8481
+ Density = 0.9929
+ DV/DL = -52.6691
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 289.96 PRESS = 0.0
+ Etot = -15626.8512 EKtot = 3440.5459 EPtot = -19067.3971
+ BOND = 23.5643 ANGLE = 21.8245 DIHED = 26.9356
+ 1-4 NB = 12.3412 1-4 EEL = -638.2867 VDWAALS = 2812.0132
+ EELEC = -21325.7892 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60372.9853
+ Density = 0.9826
+ DV/DL = -50.5651
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 289.96 PRESS = 0.0
+ Etot = -15626.8512 EKtot = 3440.5459 EPtot = -19067.3971
+ BOND = 23.5643 ANGLE = 21.8245 DIHED = 26.9356
+ 1-4 NB = 12.3412 1-4 EEL = -638.2867 VDWAALS = 2812.0132
+ EELEC = -21325.7892 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60372.9853
+ Density = 0.9826
+ DV/DL = -50.5651
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 297.95 PRESS = 0.0
+ Etot = -15457.8454 EKtot = 3535.3652 EPtot = -18993.2106
+ BOND = 17.6062 ANGLE = 26.1174 DIHED = 26.9676
+ 1-4 NB = 15.7707 1-4 EEL = -644.7817 VDWAALS = 2820.3217
+ EELEC = -21255.2124 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.2943
+ Density = 0.9897
+ DV/DL = -48.8653
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 297.95 PRESS = 0.0
+ Etot = -15457.8454 EKtot = 3535.3652 EPtot = -18993.2106
+ BOND = 17.6062 ANGLE = 26.1174 DIHED = 26.9676
+ 1-4 NB = 15.7707 1-4 EEL = -644.7817 VDWAALS = 2820.3217
+ EELEC = -21255.2124 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.2943
+ Density = 0.9897
+ DV/DL = -48.8653
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.08360
+
+| TI region 1
+
+
+ NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 294.28 PRESS = 0.0
+ Etot = -15472.0049 EKtot = 3491.8311 EPtot = -18963.8360
+ BOND = 30.3864 ANGLE = 30.2634 DIHED = 23.3961
+ 1-4 NB = 15.9728 1-4 EEL = -648.8118 VDWAALS = 2890.1892
+ EELEC = -21305.2321 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.2627
+ Density = 0.9924
+ DV/DL = -50.8899
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 294.28 PRESS = 0.0
+ Etot = -15472.0049 EKtot = 3491.8311 EPtot = -18963.8360
+ BOND = 30.3864 ANGLE = 30.2634 DIHED = 23.3961
+ 1-4 NB = 15.9728 1-4 EEL = -648.8118 VDWAALS = 2890.1892
+ EELEC = -21305.2321 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.2627
+ Density = 0.9924
+ DV/DL = -50.8899
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 297.27 PRESS = 0.0
+ Etot = -15427.7133 EKtot = 3527.2529 EPtot = -18954.9662
+ BOND = 24.5540 ANGLE = 23.8011 DIHED = 24.8232
+ 1-4 NB = 14.8558 1-4 EEL = -642.1513 VDWAALS = 2751.3762
+ EELEC = -21152.2253 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60281.5781
+ Density = 0.9841
+ DV/DL = -49.7534
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 297.27 PRESS = 0.0
+ Etot = -15427.7133 EKtot = 3527.2529 EPtot = -18954.9662
+ BOND = 24.5540 ANGLE = 23.8011 DIHED = 24.8232
+ 1-4 NB = 14.8558 1-4 EEL = -642.1513 VDWAALS = 2751.3762
+ EELEC = -21152.2253 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60281.5781
+ Density = 0.9841
+ DV/DL = -49.7534
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 299.93 PRESS = 0.0
+ Etot = -15538.2919 EKtot = 3558.8813 EPtot = -19097.1733
+ BOND = 20.6580 ANGLE = 20.6801 DIHED = 28.2028
+ 1-4 NB = 15.1868 1-4 EEL = -637.4178 VDWAALS = 2890.3581
+ EELEC = -21434.8413 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.5055
+ Density = 0.9887
+ DV/DL = -51.0669
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 299.93 PRESS = 0.0
+ Etot = -15538.2919 EKtot = 3558.8813 EPtot = -19097.1733
+ BOND = 20.6580 ANGLE = 20.6801 DIHED = 28.2028
+ 1-4 NB = 15.1868 1-4 EEL = -637.4178 VDWAALS = 2890.3581
+ EELEC = -21434.8413 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.5055
+ Density = 0.9887
+ DV/DL = -51.0669
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 295.37 PRESS = 0.0
+ Etot = -15475.3323 EKtot = 3504.7437 EPtot = -18980.0760
+ BOND = 19.2055 ANGLE = 31.6670 DIHED = 26.0145
+ 1-4 NB = 15.5337 1-4 EEL = -640.1890 VDWAALS = 2806.1625
+ EELEC = -21238.4701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.0753
+ Density = 0.9863
+ DV/DL = -51.5121
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 295.37 PRESS = 0.0
+ Etot = -15475.3323 EKtot = 3504.7437 EPtot = -18980.0760
+ BOND = 19.2055 ANGLE = 31.6670 DIHED = 26.0145
+ 1-4 NB = 15.5337 1-4 EEL = -640.1890 VDWAALS = 2806.1625
+ EELEC = -21238.4701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.0753
+ Density = 0.9863
+ DV/DL = -51.5121
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 292.03 PRESS = 0.0
+ Etot = -15551.0036 EKtot = 3465.0815 EPtot = -19016.0852
+ BOND = 20.6843 ANGLE = 26.8001 DIHED = 23.3943
+ 1-4 NB = 17.8254 1-4 EEL = -635.4577 VDWAALS = 2755.7862
+ EELEC = -21225.1179 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59678.7903
+ Density = 0.9940
+ DV/DL = -52.1562
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 292.03 PRESS = 0.0
+ Etot = -15551.0036 EKtot = 3465.0815 EPtot = -19016.0852
+ BOND = 20.6843 ANGLE = 26.8001 DIHED = 23.3943
+ 1-4 NB = 17.8254 1-4 EEL = -635.4577 VDWAALS = 2755.7862
+ EELEC = -21225.1179 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59678.7903
+ Density = 0.9940
+ DV/DL = -52.1562
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 291.60 PRESS = 0.0
+ Etot = -15637.2990 EKtot = 3460.0088 EPtot = -19097.3077
+ BOND = 17.4335 ANGLE = 17.4334 DIHED = 29.8964
+ 1-4 NB = 15.4406 1-4 EEL = -634.5357 VDWAALS = 2774.0406
+ EELEC = -21317.0165 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59678.7903
+ Density = 0.9940
+ DV/DL = -54.3878
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 291.60 PRESS = 0.0
+ Etot = -15637.2990 EKtot = 3460.0088 EPtot = -19097.3077
+ BOND = 17.4335 ANGLE = 17.4334 DIHED = 29.8964
+ 1-4 NB = 15.4406 1-4 EEL = -634.5357 VDWAALS = 2774.0406
+ EELEC = -21317.0165 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59678.7903
+ Density = 0.9940
+ DV/DL = -54.3878
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 301.09 PRESS = 0.0
+ Etot = -15408.8187 EKtot = 3572.6289 EPtot = -18981.4476
+ BOND = 21.6724 ANGLE = 21.0772 DIHED = 21.9920
+ 1-4 NB = 15.4059 1-4 EEL = -637.7614 VDWAALS = 2854.9298
+ EELEC = -21278.7634 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59839.2905
+ Density = 0.9914
+ DV/DL = -49.2635
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 301.09 PRESS = 0.0
+ Etot = -15408.8187 EKtot = 3572.6289 EPtot = -18981.4476
+ BOND = 21.6724 ANGLE = 21.0772 DIHED = 21.9920
+ 1-4 NB = 15.4059 1-4 EEL = -637.7614 VDWAALS = 2854.9298
+ EELEC = -21278.7634 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59839.2905
+ Density = 0.9914
+ DV/DL = -49.2635
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 299.11 PRESS = 0.0
+ Etot = -15464.6006 EKtot = 3549.0859 EPtot = -19013.6866
+ BOND = 21.1771 ANGLE = 28.0493 DIHED = 23.4620
+ 1-4 NB = 16.7916 1-4 EEL = -644.3452 VDWAALS = 2628.8912
+ EELEC = -21087.7125 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60497.0545
+ Density = 0.9806
+ DV/DL = -40.5989
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 299.11 PRESS = 0.0
+ Etot = -15464.6006 EKtot = 3549.0859 EPtot = -19013.6866
+ BOND = 21.1771 ANGLE = 28.0493 DIHED = 23.4620
+ 1-4 NB = 16.7916 1-4 EEL = -644.3452 VDWAALS = 2628.8912
+ EELEC = -21087.7125 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60497.0545
+ Density = 0.9806
+ DV/DL = -40.5989
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 289.95 PRESS = 0.0
+ Etot = -15517.3896 EKtot = 3440.4163 EPtot = -18957.8059
+ BOND = 29.3599 ANGLE = 21.5368 DIHED = 29.7178
+ 1-4 NB = 18.4328 1-4 EEL = -647.2064 VDWAALS = 2811.1078
+ EELEC = -21220.7546 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.1444
+ Density = 0.9884
+ DV/DL = -38.6833
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 289.95 PRESS = 0.0
+ Etot = -15517.3896 EKtot = 3440.4163 EPtot = -18957.8059
+ BOND = 29.3599 ANGLE = 21.5368 DIHED = 29.7178
+ 1-4 NB = 18.4328 1-4 EEL = -647.2064 VDWAALS = 2811.1078
+ EELEC = -21220.7546 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.1444
+ Density = 0.9884
+ DV/DL = -38.6833
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 294.85 PRESS = 0.0
+ Etot = -15449.3494 EKtot = 3498.5376 EPtot = -18947.8870
+ BOND = 16.8858 ANGLE = 27.5502 DIHED = 23.1235
+ 1-4 NB = 13.8233 1-4 EEL = -637.8400 VDWAALS = 2722.9252
+ EELEC = -21114.3549 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.4824
+ Density = 0.9888
+ DV/DL = -48.3897
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 294.85 PRESS = 0.0
+ Etot = -15449.3494 EKtot = 3498.5376 EPtot = -18947.8870
+ BOND = 16.8858 ANGLE = 27.5502 DIHED = 23.1235
+ 1-4 NB = 13.8233 1-4 EEL = -637.8400 VDWAALS = 2722.9252
+ EELEC = -21114.3549 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.4824
+ Density = 0.9888
+ DV/DL = -48.3897
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.09392
+
+| TI region 1
+
+
+ NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 293.63 PRESS = 0.0
+ Etot = -15642.4698 EKtot = 3484.0200 EPtot = -19126.4898
+ BOND = 21.6772 ANGLE = 20.0872 DIHED = 20.3103
+ 1-4 NB = 16.5894 1-4 EEL = -636.6381 VDWAALS = 2822.4799
+ EELEC = -21390.9957 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59834.5872
+ Density = 0.9915
+ DV/DL = -43.7059
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 293.63 PRESS = 0.0
+ Etot = -15642.4698 EKtot = 3484.0200 EPtot = -19126.4898
+ BOND = 21.6772 ANGLE = 20.0872 DIHED = 20.3103
+ 1-4 NB = 16.5894 1-4 EEL = -636.6381 VDWAALS = 2822.4799
+ EELEC = -21390.9957 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59834.5872
+ Density = 0.9915
+ DV/DL = -43.7059
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 298.67 PRESS = 0.0
+ Etot = -15601.2246 EKtot = 3543.8833 EPtot = -19145.1079
+ BOND = 23.4131 ANGLE = 26.0240 DIHED = 21.3342
+ 1-4 NB = 15.4768 1-4 EEL = -640.2087 VDWAALS = 2878.4366
+ EELEC = -21469.5839 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59351.3156
+ Density = 0.9995
+ DV/DL = -47.8259
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 298.67 PRESS = 0.0
+ Etot = -15601.2246 EKtot = 3543.8833 EPtot = -19145.1079
+ BOND = 23.4131 ANGLE = 26.0240 DIHED = 21.3342
+ 1-4 NB = 15.4768 1-4 EEL = -640.2087 VDWAALS = 2878.4366
+ EELEC = -21469.5839 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59351.3156
+ Density = 0.9995
+ DV/DL = -47.8259
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 300.65 PRESS = 0.0
+ Etot = -15438.9389 EKtot = 3567.3545 EPtot = -19006.2934
+ BOND = 19.1216 ANGLE = 20.7914 DIHED = 27.1600
+ 1-4 NB = 16.0995 1-4 EEL = -628.7237 VDWAALS = 2586.3993
+ EELEC = -21047.1414 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.7915
+ Density = 0.9891
+ DV/DL = -54.2372
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 300.65 PRESS = 0.0
+ Etot = -15438.9389 EKtot = 3567.3545 EPtot = -19006.2934
+ BOND = 19.1216 ANGLE = 20.7914 DIHED = 27.1600
+ 1-4 NB = 16.0995 1-4 EEL = -628.7237 VDWAALS = 2586.3993
+ EELEC = -21047.1414 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.7915
+ Density = 0.9891
+ DV/DL = -54.2372
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 297.83 PRESS = 0.0
+ Etot = -15563.5591 EKtot = 3533.9141 EPtot = -19097.4732
+ BOND = 22.1680 ANGLE = 26.4555 DIHED = 25.0610
+ 1-4 NB = 14.8779 1-4 EEL = -636.9799 VDWAALS = 2808.9883
+ EELEC = -21358.0440 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59444.2336
+ Density = 0.9980
+ DV/DL = -38.6914
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 297.83 PRESS = 0.0
+ Etot = -15563.5591 EKtot = 3533.9141 EPtot = -19097.4732
+ BOND = 22.1680 ANGLE = 26.4555 DIHED = 25.0610
+ 1-4 NB = 14.8779 1-4 EEL = -636.9799 VDWAALS = 2808.9883
+ EELEC = -21358.0440 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59444.2336
+ Density = 0.9980
+ DV/DL = -38.6914
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 296.13 PRESS = 0.0
+ Etot = -15542.4141 EKtot = 3513.7717 EPtot = -19056.1858
+ BOND = 22.1373 ANGLE = 28.5357 DIHED = 23.8040
+ 1-4 NB = 15.1731 1-4 EEL = -643.7396 VDWAALS = 2756.9261
+ EELEC = -21259.0225 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.2894
+ Density = 0.9870
+ DV/DL = -47.5636
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 296.13 PRESS = 0.0
+ Etot = -15542.4141 EKtot = 3513.7717 EPtot = -19056.1858
+ BOND = 22.1373 ANGLE = 28.5357 DIHED = 23.8040
+ 1-4 NB = 15.1731 1-4 EEL = -643.7396 VDWAALS = 2756.9261
+ EELEC = -21259.0225 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.2894
+ Density = 0.9870
+ DV/DL = -47.5636
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 298.70 PRESS = 0.0
+ Etot = -15588.1090 EKtot = 3544.2642 EPtot = -19132.3731
+ BOND = 24.7504 ANGLE = 19.8621 DIHED = 23.3210
+ 1-4 NB = 15.0718 1-4 EEL = -637.9754 VDWAALS = 2885.4081
+ EELEC = -21462.8112 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59322.1035
+ Density = 1.0000
+ DV/DL = -53.2314
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 298.70 PRESS = 0.0
+ Etot = -15588.1090 EKtot = 3544.2642 EPtot = -19132.3731
+ BOND = 24.7504 ANGLE = 19.8621 DIHED = 23.3210
+ 1-4 NB = 15.0718 1-4 EEL = -637.9754 VDWAALS = 2885.4081
+ EELEC = -21462.8112 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59322.1035
+ Density = 1.0000
+ DV/DL = -53.2314
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 297.29 PRESS = 0.0
+ Etot = -15500.9589 EKtot = 3527.5298 EPtot = -19028.4887
+ BOND = 22.0390 ANGLE = 22.8123 DIHED = 22.0899
+ 1-4 NB = 15.9198 1-4 EEL = -638.1173 VDWAALS = 2713.5471
+ EELEC = -21186.7795 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59944.7375
+ Density = 0.9896
+ DV/DL = -49.9860
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 297.29 PRESS = 0.0
+ Etot = -15500.9589 EKtot = 3527.5298 EPtot = -19028.4887
+ BOND = 22.0390 ANGLE = 22.8123 DIHED = 22.0899
+ 1-4 NB = 15.9198 1-4 EEL = -638.1173 VDWAALS = 2713.5471
+ EELEC = -21186.7795 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59944.7375
+ Density = 0.9896
+ DV/DL = -49.9860
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 292.14 PRESS = 0.0
+ Etot = -15543.0486 EKtot = 3466.3643 EPtot = -19009.4128
+ BOND = 24.0856 ANGLE = 24.9133 DIHED = 28.7221
+ 1-4 NB = 16.5604 1-4 EEL = -653.1068 VDWAALS = 2785.4649
+ EELEC = -21236.0523 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59592.9811
+ Density = 0.9955
+ DV/DL = -49.2334
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 292.14 PRESS = 0.0
+ Etot = -15543.0486 EKtot = 3466.3643 EPtot = -19009.4128
+ BOND = 24.0856 ANGLE = 24.9133 DIHED = 28.7221
+ 1-4 NB = 16.5604 1-4 EEL = -653.1068 VDWAALS = 2785.4649
+ EELEC = -21236.0523 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59592.9811
+ Density = 0.9955
+ DV/DL = -49.2334
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 289.11 PRESS = 0.0
+ Etot = -15646.3370 EKtot = 3430.4609 EPtot = -19076.7980
+ BOND = 32.5049 ANGLE = 27.8064 DIHED = 18.5906
+ 1-4 NB = 14.9981 1-4 EEL = -637.4146 VDWAALS = 2838.5082
+ EELEC = -21371.7916 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59525.8621
+ Density = 0.9966
+ DV/DL = -48.9211
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 289.11 PRESS = 0.0
+ Etot = -15646.3370 EKtot = 3430.4609 EPtot = -19076.7980
+ BOND = 32.5049 ANGLE = 27.8064 DIHED = 18.5906
+ 1-4 NB = 14.9981 1-4 EEL = -637.4146 VDWAALS = 2838.5082
+ EELEC = -21371.7916 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59525.8621
+ Density = 0.9966
+ DV/DL = -48.9211
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 295.82 PRESS = 0.0
+ Etot = -15434.0728 EKtot = 3510.0684 EPtot = -18944.1412
+ BOND = 16.1863 ANGLE = 30.6656 DIHED = 20.1354
+ 1-4 NB = 14.0470 1-4 EEL = -626.2958 VDWAALS = 2632.0501
+ EELEC = -21030.9296 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59852.1454
+ Density = 0.9912
+ DV/DL = -57.6104
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 295.82 PRESS = 0.0
+ Etot = -15434.0728 EKtot = 3510.0684 EPtot = -18944.1412
+ BOND = 16.1863 ANGLE = 30.6656 DIHED = 20.1354
+ 1-4 NB = 14.0470 1-4 EEL = -626.2958 VDWAALS = 2632.0501
+ EELEC = -21030.9296 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59852.1454
+ Density = 0.9912
+ DV/DL = -57.6104
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.06261
+wrapping first mol.: 0.00000 0.00000 34.06261
+
+| TI region 1
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 294.35 PRESS = 0.0
+ Etot = -15582.2480 EKtot = 3492.6680 EPtot = -19074.9160
+ BOND = 25.9503 ANGLE = 28.7541 DIHED = 20.5511
+ 1-4 NB = 15.8062 1-4 EEL = -642.3057 VDWAALS = 2798.3364
+ EELEC = -21322.0084 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59669.8821
+ Density = 0.9942
+ DV/DL = -44.8894
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 294.35 PRESS = 0.0
+ Etot = -15582.2480 EKtot = 3492.6680 EPtot = -19074.9160
+ BOND = 25.9503 ANGLE = 28.7541 DIHED = 20.5511
+ 1-4 NB = 15.8062 1-4 EEL = -642.3057 VDWAALS = 2798.3364
+ EELEC = -21322.0084 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59669.8821
+ Density = 0.9942
+ DV/DL = -44.8894
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.40 PRESS = 0.0
+ Etot = -15493.9670 EKtot = 3528.7836 EPtot = -19022.7506
+ BOND = 21.3834 ANGLE = 23.9542 DIHED = 23.9310
+ 1-4 NB = 15.6221 1-4 EEL = -639.4173 VDWAALS = 2782.1312
+ EELEC = -21250.3552 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.9371
+ Density = 0.9893
+ DV/DL = -48.8809
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.65 PRESS = 0.0
+ Etot = 77.7779 EKtot = 43.2868 EPtot = 66.4294
+ BOND = 4.2556 ANGLE = 3.9957 DIHED = 4.1145
+ 1-4 NB = 1.5149 1-4 EEL = 4.3574 VDWAALS = 69.3208
+ EELEC = 110.3195 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 323.4361
+ Density = 0.0053
+ DV/DL = 3.5957
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.40 PRESS = 0.0
+ Etot = -15493.9670 EKtot = 3528.7836 EPtot = -19022.7506
+ BOND = 21.3834 ANGLE = 23.9542 DIHED = 23.9310
+ 1-4 NB = 15.6221 1-4 EEL = -639.4173 VDWAALS = 2782.1312
+ EELEC = -21250.3552 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.9371
+ Density = 0.9893
+ DV/DL = -48.8809
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.65 PRESS = 0.0
+ Etot = 77.7779 EKtot = 43.2868 EPtot = 66.4294
+ BOND = 4.2556 ANGLE = 3.9957 DIHED = 4.1145
+ 1-4 NB = 1.5149 1-4 EEL = 4.3574 VDWAALS = 69.3208
+ EELEC = 110.3195 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 323.4361
+ Density = 0.0053
+ DV/DL = 3.5957
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.65 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -48.3919
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -48.3919
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 302.54 PRESS = 0.0
+ Etot = -15520.6027 EKtot = 3589.8281 EPtot = -19110.4309
+ BOND = 24.5821 ANGLE = 25.4546 DIHED = 17.9889
+ 1-4 NB = 13.7363 1-4 EEL = -632.1439 VDWAALS = 2809.5572
+ EELEC = -21369.6062 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.0751
+ Density = 0.9827
+ DV/DL = -45.1870
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 302.54 PRESS = 0.0
+ Etot = -15520.6027 EKtot = 3589.8281 EPtot = -19110.4309
+ BOND = 24.5821 ANGLE = 25.4546 DIHED = 17.9889
+ 1-4 NB = 13.7363 1-4 EEL = -632.1439 VDWAALS = 2809.5572
+ EELEC = -21369.6062 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.0751
+ Density = 0.9827
+ DV/DL = -45.1870
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 295.21 PRESS = 0.0
+ Etot = -15469.2643 EKtot = 3502.7715 EPtot = -18972.0358
+ BOND = 18.3987 ANGLE = 23.3319 DIHED = 25.7841
+ 1-4 NB = 15.0436 1-4 EEL = -638.0878 VDWAALS = 2751.7573
+ EELEC = -21168.2636 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.6977
+ Density = 0.9877
+ DV/DL = -48.6276
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 295.21 PRESS = 0.0
+ Etot = -15469.2643 EKtot = 3502.7715 EPtot = -18972.0358
+ BOND = 18.3987 ANGLE = 23.3319 DIHED = 25.7841
+ 1-4 NB = 15.0436 1-4 EEL = -638.0878 VDWAALS = 2751.7573
+ EELEC = -21168.2636 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.6977
+ Density = 0.9877
+ DV/DL = -48.6276
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 298.25 PRESS = 0.0
+ Etot = -15370.7725 EKtot = 3538.9380 EPtot = -18909.7105
+ BOND = 24.9662 ANGLE = 29.5805 DIHED = 17.6751
+ 1-4 NB = 17.9042 1-4 EEL = -642.1229 VDWAALS = 2795.4395
+ EELEC = -21153.1531 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59596.0022
+ Density = 0.9954
+ DV/DL = -42.5059
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 298.25 PRESS = 0.0
+ Etot = -15370.7725 EKtot = 3538.9380 EPtot = -18909.7105
+ BOND = 24.9662 ANGLE = 29.5805 DIHED = 17.6751
+ 1-4 NB = 17.9042 1-4 EEL = -642.1229 VDWAALS = 2795.4395
+ EELEC = -21153.1531 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59596.0022
+ Density = 0.9954
+ DV/DL = -42.5059
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 300.42 PRESS = 0.0
+ Etot = -15500.9805 EKtot = 3564.6450 EPtot = -19065.6255
+ BOND = 26.5587 ANGLE = 22.7945 DIHED = 28.0365
+ 1-4 NB = 16.1120 1-4 EEL = -635.1854 VDWAALS = 2836.4067
+ EELEC = -21360.3486 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59493.1714
+ Density = 0.9971
+ DV/DL = -47.8584
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 300.42 PRESS = 0.0
+ Etot = -15500.9805 EKtot = 3564.6450 EPtot = -19065.6255
+ BOND = 26.5587 ANGLE = 22.7945 DIHED = 28.0365
+ 1-4 NB = 16.1120 1-4 EEL = -635.1854 VDWAALS = 2836.4067
+ EELEC = -21360.3486 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59493.1714
+ Density = 0.9971
+ DV/DL = -47.8584
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 289.95 PRESS = 0.0
+ Etot = -15642.7163 EKtot = 3440.4229 EPtot = -19083.1391
+ BOND = 27.2993 ANGLE = 20.4829 DIHED = 20.7928
+ 1-4 NB = 16.4350 1-4 EEL = -642.6060 VDWAALS = 2757.8209
+ EELEC = -21283.3641 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59621.0890
+ Density = 0.9950
+ DV/DL = -48.4040
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 289.95 PRESS = 0.0
+ Etot = -15642.7163 EKtot = 3440.4229 EPtot = -19083.1391
+ BOND = 27.2993 ANGLE = 20.4829 DIHED = 20.7928
+ 1-4 NB = 16.4350 1-4 EEL = -642.6060 VDWAALS = 2757.8209
+ EELEC = -21283.3641 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59621.0890
+ Density = 0.9950
+ DV/DL = -48.4040
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 293.29 PRESS = 0.0
+ Etot = -15557.3224 EKtot = 3479.9873 EPtot = -19037.3097
+ BOND = 18.3894 ANGLE = 19.3539 DIHED = 22.7264
+ 1-4 NB = 17.4834 1-4 EEL = -636.1138 VDWAALS = 2755.4155
+ EELEC = -21234.5645 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.8581
+ Density = 0.9846
+ DV/DL = -42.3915
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 293.29 PRESS = 0.0
+ Etot = -15557.3224 EKtot = 3479.9873 EPtot = -19037.3097
+ BOND = 18.3894 ANGLE = 19.3539 DIHED = 22.7264
+ 1-4 NB = 17.4834 1-4 EEL = -636.1138 VDWAALS = 2755.4155
+ EELEC = -21234.5645 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.8581
+ Density = 0.9846
+ DV/DL = -42.3915
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 296.19 PRESS = 0.0
+ Etot = -15614.5795 EKtot = 3514.4526 EPtot = -19129.0321
+ BOND = 18.7062 ANGLE = 27.4741 DIHED = 23.7673
+ 1-4 NB = 17.7708 1-4 EEL = -638.4105 VDWAALS = 2847.1487
+ EELEC = -21425.4888 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.5583
+ Density = 0.9870
+ DV/DL = -50.5131
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 296.19 PRESS = 0.0
+ Etot = -15614.5795 EKtot = 3514.4526 EPtot = -19129.0321
+ BOND = 18.7062 ANGLE = 27.4741 DIHED = 23.7673
+ 1-4 NB = 17.7708 1-4 EEL = -638.4105 VDWAALS = 2847.1487
+ EELEC = -21425.4888 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.5583
+ Density = 0.9870
+ DV/DL = -50.5131
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 295.44 PRESS = 0.0
+ Etot = -15511.4291 EKtot = 3505.5596 EPtot = -19016.9886
+ BOND = 21.0874 ANGLE = 23.5390 DIHED = 22.7588
+ 1-4 NB = 16.4973 1-4 EEL = -643.6392 VDWAALS = 2716.0450
+ EELEC = -21173.2770 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.1466
+ Density = 0.9844
+ DV/DL = -49.2244
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 295.44 PRESS = 0.0
+ Etot = -15511.4291 EKtot = 3505.5596 EPtot = -19016.9886
+ BOND = 21.0874 ANGLE = 23.5390 DIHED = 22.7588
+ 1-4 NB = 16.4973 1-4 EEL = -643.6392 VDWAALS = 2716.0450
+ EELEC = -21173.2770 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.1466
+ Density = 0.9844
+ DV/DL = -49.2244
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 302.93 PRESS = 0.0
+ Etot = -15429.4273 EKtot = 3594.3799 EPtot = -19023.8072
+ BOND = 20.2865 ANGLE = 16.4936 DIHED = 20.5263
+ 1-4 NB = 14.7136 1-4 EEL = -639.1146 VDWAALS = 2827.1293
+ EELEC = -21283.8420 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.5173
+ Density = 0.9891
+ DV/DL = -49.2720
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 302.93 PRESS = 0.0
+ Etot = -15429.4273 EKtot = 3594.3799 EPtot = -19023.8072
+ BOND = 20.2865 ANGLE = 16.4936 DIHED = 20.5263
+ 1-4 NB = 14.7136 1-4 EEL = -639.1146 VDWAALS = 2827.1293
+ EELEC = -21283.8420 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.5173
+ Density = 0.9891
+ DV/DL = -49.2720
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.14697
+
+| TI region 1
+
+
+ NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 296.74 PRESS = 0.0
+ Etot = -15503.5485 EKtot = 3520.9465 EPtot = -19024.4950
+ BOND = 26.8552 ANGLE = 24.2864 DIHED = 25.2524
+ 1-4 NB = 15.4666 1-4 EEL = -641.2603 VDWAALS = 2809.2502
+ EELEC = -21284.3455 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60114.3244
+ Density = 0.9868
+ DV/DL = -50.2594
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 296.74 PRESS = 0.0
+ Etot = -15503.5485 EKtot = 3520.9465 EPtot = -19024.4950
+ BOND = 26.8552 ANGLE = 24.2864 DIHED = 25.2524
+ 1-4 NB = 15.4666 1-4 EEL = -641.2603 VDWAALS = 2809.2502
+ EELEC = -21284.3455 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60114.3244
+ Density = 0.9868
+ DV/DL = -50.2594
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 296.94 PRESS = 0.0
+ Etot = -15431.8107 EKtot = 3523.3894 EPtot = -18955.2001
+ BOND = 22.2525 ANGLE = 24.8687 DIHED = 25.5518
+ 1-4 NB = 15.5957 1-4 EEL = -646.8904 VDWAALS = 2871.9901
+ EELEC = -21268.5685 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.5930
+ Density = 0.9881
+ DV/DL = -45.0536
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 296.94 PRESS = 0.0
+ Etot = -15431.8107 EKtot = 3523.3894 EPtot = -18955.2001
+ BOND = 22.2525 ANGLE = 24.8687 DIHED = 25.5518
+ 1-4 NB = 15.5957 1-4 EEL = -646.8904 VDWAALS = 2871.9901
+ EELEC = -21268.5685 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.5930
+ Density = 0.9881
+ DV/DL = -45.0536
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 295.58 PRESS = 0.0
+ Etot = -15552.9675 EKtot = 3507.1692 EPtot = -19060.1367
+ BOND = 23.1958 ANGLE = 26.7664 DIHED = 23.7177
+ 1-4 NB = 17.9037 1-4 EEL = -645.6179 VDWAALS = 2826.4411
+ EELEC = -21332.5436 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59857.6518
+ Density = 0.9911
+ DV/DL = -47.2380
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 295.58 PRESS = 0.0
+ Etot = -15552.9675 EKtot = 3507.1692 EPtot = -19060.1367
+ BOND = 23.1958 ANGLE = 26.7664 DIHED = 23.7177
+ 1-4 NB = 17.9037 1-4 EEL = -645.6179 VDWAALS = 2826.4411
+ EELEC = -21332.5436 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59857.6518
+ Density = 0.9911
+ DV/DL = -47.2380
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 294.10 PRESS = 0.0
+ Etot = -15570.5868 EKtot = 3489.6157 EPtot = -19060.2025
+ BOND = 19.4951 ANGLE = 22.4078 DIHED = 23.0451
+ 1-4 NB = 16.6540 1-4 EEL = -642.0326 VDWAALS = 2639.0770
+ EELEC = -21138.8489 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.0411
+ Density = 0.9888
+ DV/DL = -49.9980
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 294.10 PRESS = 0.0
+ Etot = -15570.5868 EKtot = 3489.6157 EPtot = -19060.2025
+ BOND = 19.4951 ANGLE = 22.4078 DIHED = 23.0451
+ 1-4 NB = 16.6540 1-4 EEL = -642.0326 VDWAALS = 2639.0770
+ EELEC = -21138.8489 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.0411
+ Density = 0.9888
+ DV/DL = -49.9980
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 302.13 PRESS = 0.0
+ Etot = -15476.3480 EKtot = 3584.9507 EPtot = -19061.2987
+ BOND = 16.6729 ANGLE = 29.8016 DIHED = 24.3989
+ 1-4 NB = 17.1030 1-4 EEL = -640.3303 VDWAALS = 2703.7206
+ EELEC = -21212.6652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.2459
+ Density = 0.9932
+ DV/DL = -48.4018
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 302.13 PRESS = 0.0
+ Etot = -15476.3480 EKtot = 3584.9507 EPtot = -19061.2987
+ BOND = 16.6729 ANGLE = 29.8016 DIHED = 24.3989
+ 1-4 NB = 17.1030 1-4 EEL = -640.3303 VDWAALS = 2703.7206
+ EELEC = -21212.6652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.2459
+ Density = 0.9932
+ DV/DL = -48.4018
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 296.44 PRESS = 0.0
+ Etot = -15505.5507 EKtot = 3517.3650 EPtot = -19022.9157
+ BOND = 19.2004 ANGLE = 21.5344 DIHED = 27.1227
+ 1-4 NB = 17.4325 1-4 EEL = -643.6653 VDWAALS = 2814.4155
+ EELEC = -21278.9559 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59605.7388
+ Density = 0.9953
+ DV/DL = -49.8044
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 296.44 PRESS = 0.0
+ Etot = -15505.5507 EKtot = 3517.3650 EPtot = -19022.9157
+ BOND = 19.2004 ANGLE = 21.5344 DIHED = 27.1227
+ 1-4 NB = 17.4325 1-4 EEL = -643.6653 VDWAALS = 2814.4155
+ EELEC = -21278.9559 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59605.7388
+ Density = 0.9953
+ DV/DL = -49.8044
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 294.09 PRESS = 0.0
+ Etot = -15564.4246 EKtot = 3489.5852 EPtot = -19054.0098
+ BOND = 24.2359 ANGLE = 26.0278 DIHED = 24.1055
+ 1-4 NB = 17.8226 1-4 EEL = -641.8358 VDWAALS = 2680.0016
+ EELEC = -21184.3674 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59113.3958
+ Density = 1.0036
+ DV/DL = -53.4406
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 294.09 PRESS = 0.0
+ Etot = -15564.4246 EKtot = 3489.5852 EPtot = -19054.0098
+ BOND = 24.2359 ANGLE = 26.0278 DIHED = 24.1055
+ 1-4 NB = 17.8226 1-4 EEL = -641.8358 VDWAALS = 2680.0016
+ EELEC = -21184.3674 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59113.3958
+ Density = 1.0036
+ DV/DL = -53.4406
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 306.08 PRESS = 0.0
+ Etot = -15359.9878 EKtot = 3631.7793 EPtot = -18991.7671
+ BOND = 20.2138 ANGLE = 23.0381 DIHED = 23.9419
+ 1-4 NB = 15.4063 1-4 EEL = -642.0016 VDWAALS = 2793.3746
+ EELEC = -21225.7402 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.1254
+ Density = 0.9933
+ DV/DL = -51.6641
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 306.08 PRESS = 0.0
+ Etot = -15359.9878 EKtot = 3631.7793 EPtot = -18991.7671
+ BOND = 20.2138 ANGLE = 23.0381 DIHED = 23.9419
+ 1-4 NB = 15.4063 1-4 EEL = -642.0016 VDWAALS = 2793.3746
+ EELEC = -21225.7402 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.1254
+ Density = 0.9933
+ DV/DL = -51.6641
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 300.13 PRESS = 0.0
+ Etot = -15435.4407 EKtot = 3561.2473 EPtot = -18996.6880
+ BOND = 17.7605 ANGLE = 30.8563 DIHED = 33.1834
+ 1-4 NB = 14.6322 1-4 EEL = -640.9154 VDWAALS = 2746.4681
+ EELEC = -21198.6731 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59461.3464
+ Density = 0.9977
+ DV/DL = -44.7017
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 300.13 PRESS = 0.0
+ Etot = -15435.4407 EKtot = 3561.2473 EPtot = -18996.6880
+ BOND = 17.7605 ANGLE = 30.8563 DIHED = 33.1834
+ 1-4 NB = 14.6322 1-4 EEL = -640.9154 VDWAALS = 2746.4681
+ EELEC = -21198.6731 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59461.3464
+ Density = 0.9977
+ DV/DL = -44.7017
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 298.88 PRESS = 0.0
+ Etot = -15563.1553 EKtot = 3546.3367 EPtot = -19109.4920
+ BOND = 28.7181 ANGLE = 21.8383 DIHED = 20.7613
+ 1-4 NB = 15.3876 1-4 EEL = -640.8988 VDWAALS = 2792.2001
+ EELEC = -21347.4986 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.9305
+ Density = 0.9925
+ DV/DL = -46.4584
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 298.88 PRESS = 0.0
+ Etot = -15563.1553 EKtot = 3546.3367 EPtot = -19109.4920
+ BOND = 28.7181 ANGLE = 21.8383 DIHED = 20.7613
+ 1-4 NB = 15.3876 1-4 EEL = -640.8988 VDWAALS = 2792.2001
+ EELEC = -21347.4986 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.9305
+ Density = 0.9925
+ DV/DL = -46.4584
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.14236
+
+| TI region 1
+
+
+ NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 300.43 PRESS = 0.0
+ Etot = -15321.4818 EKtot = 3564.7607 EPtot = -18886.2425
+ BOND = 28.5277 ANGLE = 19.7230 DIHED = 22.9494
+ 1-4 NB = 16.3781 1-4 EEL = -641.6935 VDWAALS = 2727.8447
+ EELEC = -21059.9719 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.9861
+ Density = 0.9872
+ DV/DL = -48.9361
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 300.43 PRESS = 0.0
+ Etot = -15321.4818 EKtot = 3564.7607 EPtot = -18886.2425
+ BOND = 28.5277 ANGLE = 19.7230 DIHED = 22.9494
+ 1-4 NB = 16.3781 1-4 EEL = -641.6935 VDWAALS = 2727.8447
+ EELEC = -21059.9719 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.9861
+ Density = 0.9872
+ DV/DL = -48.9361
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 288.15 PRESS = 0.0
+ Etot = -15516.5900 EKtot = 3419.0757 EPtot = -18935.6656
+ BOND = 25.0439 ANGLE = 24.6031 DIHED = 24.2312
+ 1-4 NB = 17.4715 1-4 EEL = -641.4568 VDWAALS = 2802.4773
+ EELEC = -21188.0357 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60937.1626
+ Density = 0.9735
+ DV/DL = -47.2779
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 288.15 PRESS = 0.0
+ Etot = -15516.5900 EKtot = 3419.0757 EPtot = -18935.6656
+ BOND = 25.0439 ANGLE = 24.6031 DIHED = 24.2312
+ 1-4 NB = 17.4715 1-4 EEL = -641.4568 VDWAALS = 2802.4773
+ EELEC = -21188.0357 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60937.1626
+ Density = 0.9735
+ DV/DL = -47.2779
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 301.47 PRESS = 0.0
+ Etot = -15438.4119 EKtot = 3577.1069 EPtot = -19015.5188
+ BOND = 21.0709 ANGLE = 27.8114 DIHED = 26.5169
+ 1-4 NB = 16.2332 1-4 EEL = -641.2880 VDWAALS = 2765.8688
+ EELEC = -21231.7321 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.7171
+ Density = 0.9807
+ DV/DL = -42.1987
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 301.47 PRESS = 0.0
+ Etot = -15438.4119 EKtot = 3577.1069 EPtot = -19015.5188
+ BOND = 21.0709 ANGLE = 27.8114 DIHED = 26.5169
+ 1-4 NB = 16.2332 1-4 EEL = -641.2880 VDWAALS = 2765.8688
+ EELEC = -21231.7321 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.7171
+ Density = 0.9807
+ DV/DL = -42.1987
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 289.64 PRESS = 0.0
+ Etot = -15525.2138 EKtot = 3436.6851 EPtot = -18961.8988
+ BOND = 27.2882 ANGLE = 17.5049 DIHED = 20.3051
+ 1-4 NB = 14.5856 1-4 EEL = -637.6701 VDWAALS = 2640.6125
+ EELEC = -21044.5250 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59876.1737
+ Density = 0.9908
+ DV/DL = -50.7570
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 289.64 PRESS = 0.0
+ Etot = -15525.2138 EKtot = 3436.6851 EPtot = -18961.8988
+ BOND = 27.2882 ANGLE = 17.5049 DIHED = 20.3051
+ 1-4 NB = 14.5856 1-4 EEL = -637.6701 VDWAALS = 2640.6125
+ EELEC = -21044.5250 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59876.1737
+ Density = 0.9908
+ DV/DL = -50.7570
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 299.41 PRESS = 0.0
+ Etot = -15455.6882 EKtot = 3552.6709 EPtot = -19008.3591
+ BOND = 16.3148 ANGLE = 30.6185 DIHED = 29.7723
+ 1-4 NB = 12.5010 1-4 EEL = -638.8912 VDWAALS = 2866.9204
+ EELEC = -21325.5950 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.5177
+ Density = 0.9856
+ DV/DL = -47.3349
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 299.41 PRESS = 0.0
+ Etot = -15455.6882 EKtot = 3552.6709 EPtot = -19008.3591
+ BOND = 16.3148 ANGLE = 30.6185 DIHED = 29.7723
+ 1-4 NB = 12.5010 1-4 EEL = -638.8912 VDWAALS = 2866.9204
+ EELEC = -21325.5950 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.5177
+ Density = 0.9856
+ DV/DL = -47.3349
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 300.12 PRESS = 0.0
+ Etot = -15520.2612 EKtot = 3561.0381 EPtot = -19081.2993
+ BOND = 15.2697 ANGLE = 23.9380 DIHED = 23.9038
+ 1-4 NB = 14.4231 1-4 EEL = -635.3228 VDWAALS = 2802.6443
+ EELEC = -21326.1553 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60182.3698
+ Density = 0.9857
+ DV/DL = -43.5614
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 300.12 PRESS = 0.0
+ Etot = -15520.2612 EKtot = 3561.0381 EPtot = -19081.2993
+ BOND = 15.2697 ANGLE = 23.9380 DIHED = 23.9038
+ 1-4 NB = 14.4231 1-4 EEL = -635.3228 VDWAALS = 2802.6443
+ EELEC = -21326.1553 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60182.3698
+ Density = 0.9857
+ DV/DL = -43.5614
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 295.34 PRESS = 0.0
+ Etot = -15440.7232 EKtot = 3504.4077 EPtot = -18945.1309
+ BOND = 20.1905 ANGLE = 21.4077 DIHED = 21.5244
+ 1-4 NB = 16.3693 1-4 EEL = -641.3031 VDWAALS = 2769.7193
+ EELEC = -21153.0390 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59860.8880
+ Density = 0.9910
+ DV/DL = -48.0469
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 295.34 PRESS = 0.0
+ Etot = -15440.7232 EKtot = 3504.4077 EPtot = -18945.1309
+ BOND = 20.1905 ANGLE = 21.4077 DIHED = 21.5244
+ 1-4 NB = 16.3693 1-4 EEL = -641.3031 VDWAALS = 2769.7193
+ EELEC = -21153.0390 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59860.8880
+ Density = 0.9910
+ DV/DL = -48.0469
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 297.59 PRESS = 0.0
+ Etot = -15452.2456 EKtot = 3531.0327 EPtot = -18983.2783
+ BOND = 18.8453 ANGLE = 22.6820 DIHED = 26.6776
+ 1-4 NB = 15.4132 1-4 EEL = -641.7078 VDWAALS = 2722.0339
+ EELEC = -21147.2225 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60572.9774
+ Density = 0.9794
+ DV/DL = -53.6399
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 297.59 PRESS = 0.0
+ Etot = -15452.2456 EKtot = 3531.0327 EPtot = -18983.2783
+ BOND = 18.8453 ANGLE = 22.6820 DIHED = 26.6776
+ 1-4 NB = 15.4132 1-4 EEL = -641.7078 VDWAALS = 2722.0339
+ EELEC = -21147.2225 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60572.9774
+ Density = 0.9794
+ DV/DL = -53.6399
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 297.43 PRESS = 0.0
+ Etot = -15516.1396 EKtot = 3529.2107 EPtot = -19045.3503
+ BOND = 16.2948 ANGLE = 22.7881 DIHED = 20.5847
+ 1-4 NB = 15.3830 1-4 EEL = -640.3467 VDWAALS = 2788.3648
+ EELEC = -21268.4189 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60145.4791
+ Density = 0.9863
+ DV/DL = -48.0444
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 297.43 PRESS = 0.0
+ Etot = -15516.1396 EKtot = 3529.2107 EPtot = -19045.3503
+ BOND = 16.2948 ANGLE = 22.7881 DIHED = 20.5847
+ 1-4 NB = 15.3830 1-4 EEL = -640.3467 VDWAALS = 2788.3648
+ EELEC = -21268.4189 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60145.4791
+ Density = 0.9863
+ DV/DL = -48.0444
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 297.31 PRESS = 0.0
+ Etot = -15590.3609 EKtot = 3527.6885 EPtot = -19118.0494
+ BOND = 19.6994 ANGLE = 20.7269 DIHED = 25.9975
+ 1-4 NB = 15.4361 1-4 EEL = -635.3112 VDWAALS = 2765.8222
+ EELEC = -21330.4204 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.9845
+ Density = 0.9844
+ DV/DL = -49.7743
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 297.31 PRESS = 0.0
+ Etot = -15590.3609 EKtot = 3527.6885 EPtot = -19118.0494
+ BOND = 19.6994 ANGLE = 20.7269 DIHED = 25.9975
+ 1-4 NB = 15.4361 1-4 EEL = -635.3112 VDWAALS = 2765.8222
+ EELEC = -21330.4204 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.9845
+ Density = 0.9844
+ DV/DL = -49.7743
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.05850
+
+| TI region 1
+
+
+ NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 298.39 PRESS = 0.0
+ Etot = -15552.3786 EKtot = 3540.5645 EPtot = -19092.9431
+ BOND = 22.4741 ANGLE = 21.7231 DIHED = 17.8925
+ 1-4 NB = 16.8530 1-4 EEL = -640.5067 VDWAALS = 2766.7751
+ EELEC = -21298.1542 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59648.2726
+ Density = 0.9946
+ DV/DL = -55.0010
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 298.39 PRESS = 0.0
+ Etot = -15552.3786 EKtot = 3540.5645 EPtot = -19092.9431
+ BOND = 22.4741 ANGLE = 21.7231 DIHED = 17.8925
+ 1-4 NB = 16.8530 1-4 EEL = -640.5067 VDWAALS = 2766.7751
+ EELEC = -21298.1542 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59648.2726
+ Density = 0.9946
+ DV/DL = -55.0010
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 296.74 PRESS = 0.0
+ Etot = -15540.7934 EKtot = 3520.9585 EPtot = -19061.7519
+ BOND = 28.6574 ANGLE = 22.5285 DIHED = 17.7534
+ 1-4 NB = 15.6374 1-4 EEL = -644.6647 VDWAALS = 2760.3582
+ EELEC = -21262.0220 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.4927
+ Density = 0.9896
+ DV/DL = -44.1478
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 296.74 PRESS = 0.0
+ Etot = -15540.7934 EKtot = 3520.9585 EPtot = -19061.7519
+ BOND = 28.6574 ANGLE = 22.5285 DIHED = 17.7534
+ 1-4 NB = 15.6374 1-4 EEL = -644.6647 VDWAALS = 2760.3582
+ EELEC = -21262.0220 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.4927
+ Density = 0.9896
+ DV/DL = -44.1478
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 299.66 PRESS = 0.0
+ Etot = -15507.9685 EKtot = 3555.6313 EPtot = -19063.5999
+ BOND = 21.5584 ANGLE = 22.1397 DIHED = 23.6525
+ 1-4 NB = 14.1223 1-4 EEL = -640.9713 VDWAALS = 2804.8516
+ EELEC = -21308.9530 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.9054
+ Density = 0.9898
+ DV/DL = -49.2447
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 299.66 PRESS = 0.0
+ Etot = -15507.9685 EKtot = 3555.6313 EPtot = -19063.5999
+ BOND = 21.5584 ANGLE = 22.1397 DIHED = 23.6525
+ 1-4 NB = 14.1223 1-4 EEL = -640.9713 VDWAALS = 2804.8516
+ EELEC = -21308.9530 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.9054
+ Density = 0.9898
+ DV/DL = -49.2447
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 298.53 PRESS = 0.0
+ Etot = -15443.8727 EKtot = 3542.2288 EPtot = -18986.1014
+ BOND = 14.6818 ANGLE = 28.1656 DIHED = 20.7029
+ 1-4 NB = 18.2218 1-4 EEL = -640.2166 VDWAALS = 2708.8343
+ EELEC = -21136.4911 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.0011
+ Density = 0.9903
+ DV/DL = -49.9615
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 298.53 PRESS = 0.0
+ Etot = -15443.8727 EKtot = 3542.2288 EPtot = -18986.1014
+ BOND = 14.6818 ANGLE = 28.1656 DIHED = 20.7029
+ 1-4 NB = 18.2218 1-4 EEL = -640.2166 VDWAALS = 2708.8343
+ EELEC = -21136.4911 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.0011
+ Density = 0.9903
+ DV/DL = -49.9615
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 292.26 PRESS = 0.0
+ Etot = -15566.2582 EKtot = 3467.8372 EPtot = -19034.0953
+ BOND = 17.3635 ANGLE = 27.9860 DIHED = 24.1078
+ 1-4 NB = 13.4963 1-4 EEL = -634.5360 VDWAALS = 2798.6770
+ EELEC = -21281.1898 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.6351
+ Density = 0.9904
+ DV/DL = -54.6489
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 292.26 PRESS = 0.0
+ Etot = -15566.2582 EKtot = 3467.8372 EPtot = -19034.0953
+ BOND = 17.3635 ANGLE = 27.9860 DIHED = 24.1078
+ 1-4 NB = 13.4963 1-4 EEL = -634.5360 VDWAALS = 2798.6770
+ EELEC = -21281.1898 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.6351
+ Density = 0.9904
+ DV/DL = -54.6489
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 299.87 PRESS = 0.0
+ Etot = -15660.8014 EKtot = 3558.0845 EPtot = -19218.8859
+ BOND = 27.3181 ANGLE = 20.8730 DIHED = 18.8362
+ 1-4 NB = 16.3743 1-4 EEL = -637.2021 VDWAALS = 2765.4759
+ EELEC = -21430.5612 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59084.7650
+ Density = 1.0040
+ DV/DL = -46.0741
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 299.87 PRESS = 0.0
+ Etot = -15660.8014 EKtot = 3558.0845 EPtot = -19218.8859
+ BOND = 27.3181 ANGLE = 20.8730 DIHED = 18.8362
+ 1-4 NB = 16.3743 1-4 EEL = -637.2021 VDWAALS = 2765.4759
+ EELEC = -21430.5612 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59084.7650
+ Density = 1.0040
+ DV/DL = -46.0741
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 296.47 PRESS = 0.0
+ Etot = -15450.1319 EKtot = 3517.7297 EPtot = -18967.8616
+ BOND = 16.8455 ANGLE = 20.0620 DIHED = 32.8286
+ 1-4 NB = 14.2557 1-4 EEL = -644.4061 VDWAALS = 2653.3006
+ EELEC = -21060.7479 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.9284
+ Density = 0.9886
+ DV/DL = -48.8160
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 296.47 PRESS = 0.0
+ Etot = -15450.1319 EKtot = 3517.7297 EPtot = -18967.8616
+ BOND = 16.8455 ANGLE = 20.0620 DIHED = 32.8286
+ 1-4 NB = 14.2557 1-4 EEL = -644.4061 VDWAALS = 2653.3006
+ EELEC = -21060.7479 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.9284
+ Density = 0.9886
+ DV/DL = -48.8160
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 295.36 PRESS = 0.0
+ Etot = -15485.9251 EKtot = 3504.5674 EPtot = -18990.4925
+ BOND = 23.6374 ANGLE = 24.8562 DIHED = 26.7408
+ 1-4 NB = 14.9994 1-4 EEL = -641.9405 VDWAALS = 2821.5399
+ EELEC = -21260.3257 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60190.8026
+ Density = 0.9856
+ DV/DL = -49.1530
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 295.36 PRESS = 0.0
+ Etot = -15485.9251 EKtot = 3504.5674 EPtot = -18990.4925
+ BOND = 23.6374 ANGLE = 24.8562 DIHED = 26.7408
+ 1-4 NB = 14.9994 1-4 EEL = -641.9405 VDWAALS = 2821.5399
+ EELEC = -21260.3257 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60190.8026
+ Density = 0.9856
+ DV/DL = -49.1530
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 297.02 PRESS = 0.0
+ Etot = -15496.1496 EKtot = 3524.3171 EPtot = -19020.4668
+ BOND = 16.8911 ANGLE = 23.5992 DIHED = 28.5096
+ 1-4 NB = 13.1093 1-4 EEL = -636.8586 VDWAALS = 2702.4737
+ EELEC = -21168.1912 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.7843
+ Density = 0.9854
+ DV/DL = -44.7547
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 297.02 PRESS = 0.0
+ Etot = -15496.1496 EKtot = 3524.3171 EPtot = -19020.4668
+ BOND = 16.8911 ANGLE = 23.5992 DIHED = 28.5096
+ 1-4 NB = 13.1093 1-4 EEL = -636.8586 VDWAALS = 2702.4737
+ EELEC = -21168.1912 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60199.7843
+ Density = 0.9854
+ DV/DL = -44.7547
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 297.99 PRESS = 0.0
+ Etot = -15513.2562 EKtot = 3535.8010 EPtot = -19049.0572
+ BOND = 24.7806 ANGLE = 21.3637 DIHED = 30.1670
+ 1-4 NB = 14.3630 1-4 EEL = -641.5480 VDWAALS = 2912.9674
+ EELEC = -21411.1509 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60513.2660
+ Density = 0.9803
+ DV/DL = -47.7469
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 297.99 PRESS = 0.0
+ Etot = -15513.2562 EKtot = 3535.8010 EPtot = -19049.0572
+ BOND = 24.7806 ANGLE = 21.3637 DIHED = 30.1670
+ 1-4 NB = 14.3630 1-4 EEL = -641.5480 VDWAALS = 2912.9674
+ EELEC = -21411.1509 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60513.2660
+ Density = 0.9803
+ DV/DL = -47.7469
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.13695
+
+| TI region 1
+
+
+ NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 299.93 PRESS = 0.0
+ Etot = -15514.8578 EKtot = 3558.8774 EPtot = -19073.7352
+ BOND = 24.3626 ANGLE = 34.3624 DIHED = 33.1832
+ 1-4 NB = 15.4250 1-4 EEL = -645.4604 VDWAALS = 2775.1182
+ EELEC = -21310.7262 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.4001
+ Density = 0.9877
+ DV/DL = -50.5147
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 299.93 PRESS = 0.0
+ Etot = -15514.8578 EKtot = 3558.8774 EPtot = -19073.7352
+ BOND = 24.3626 ANGLE = 34.3624 DIHED = 33.1832
+ 1-4 NB = 15.4250 1-4 EEL = -645.4604 VDWAALS = 2775.1182
+ EELEC = -21310.7262 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60061.4001
+ Density = 0.9877
+ DV/DL = -50.5147
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 299.17 PRESS = 0.0
+ Etot = -15440.5583 EKtot = 3549.7656 EPtot = -18990.3239
+ BOND = 29.0500 ANGLE = 23.1258 DIHED = 24.2147
+ 1-4 NB = 13.8870 1-4 EEL = -639.1259 VDWAALS = 2797.9387
+ EELEC = -21239.4141 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.6839
+ Density = 0.9847
+ DV/DL = -53.6693
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 299.17 PRESS = 0.0
+ Etot = -15440.5583 EKtot = 3549.7656 EPtot = -18990.3239
+ BOND = 29.0500 ANGLE = 23.1258 DIHED = 24.2147
+ 1-4 NB = 13.8870 1-4 EEL = -639.1259 VDWAALS = 2797.9387
+ EELEC = -21239.4141 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.6839
+ Density = 0.9847
+ DV/DL = -53.6693
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 297.22 PRESS = 0.0
+ Etot = -15554.9924 EKtot = 3526.6118 EPtot = -19081.6042
+ BOND = 18.1930 ANGLE = 20.3550 DIHED = 29.0502
+ 1-4 NB = 14.9023 1-4 EEL = -641.2878 VDWAALS = 2827.3538
+ EELEC = -21350.1706 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60748.4571
+ Density = 0.9765
+ DV/DL = -52.2651
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 297.22 PRESS = 0.0
+ Etot = -15554.9924 EKtot = 3526.6118 EPtot = -19081.6042
+ BOND = 18.1930 ANGLE = 20.3550 DIHED = 29.0502
+ 1-4 NB = 14.9023 1-4 EEL = -641.2878 VDWAALS = 2827.3538
+ EELEC = -21350.1706 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60748.4571
+ Density = 0.9765
+ DV/DL = -52.2651
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 294.06 PRESS = 0.0
+ Etot = -15488.6070 EKtot = 3489.2090 EPtot = -18977.8160
+ BOND = 22.0447 ANGLE = 29.3919 DIHED = 19.8761
+ 1-4 NB = 14.7833 1-4 EEL = -637.5298 VDWAALS = 2862.5793
+ EELEC = -21288.9614 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59741.8922
+ Density = 0.9930
+ DV/DL = -57.3040
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 294.06 PRESS = 0.0
+ Etot = -15488.6070 EKtot = 3489.2090 EPtot = -18977.8160
+ BOND = 22.0447 ANGLE = 29.3919 DIHED = 19.8761
+ 1-4 NB = 14.7833 1-4 EEL = -637.5298 VDWAALS = 2862.5793
+ EELEC = -21288.9614 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59741.8922
+ Density = 0.9930
+ DV/DL = -57.3040
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 298.65 PRESS = 0.0
+ Etot = -15479.5418 EKtot = 3543.6016 EPtot = -19023.1433
+ BOND = 22.7977 ANGLE = 22.7666 DIHED = 17.2679
+ 1-4 NB = 18.0669 1-4 EEL = -639.1426 VDWAALS = 2879.0000
+ EELEC = -21343.8998 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59701.8497
+ Density = 0.9937
+ DV/DL = -48.4655
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 298.65 PRESS = 0.0
+ Etot = -15479.5418 EKtot = 3543.6016 EPtot = -19023.1433
+ BOND = 22.7977 ANGLE = 22.7666 DIHED = 17.2679
+ 1-4 NB = 18.0669 1-4 EEL = -639.1426 VDWAALS = 2879.0000
+ EELEC = -21343.8998 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59701.8497
+ Density = 0.9937
+ DV/DL = -48.4655
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 293.67 PRESS = 0.0
+ Etot = -15476.5564 EKtot = 3484.5195 EPtot = -18961.0759
+ BOND = 21.2429 ANGLE = 31.5903 DIHED = 17.4843
+ 1-4 NB = 18.5729 1-4 EEL = -639.9875 VDWAALS = 2776.4279
+ EELEC = -21186.4067 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59860.4017
+ Density = 0.9910
+ DV/DL = -51.6816
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 293.67 PRESS = 0.0
+ Etot = -15476.5564 EKtot = 3484.5195 EPtot = -18961.0759
+ BOND = 21.2429 ANGLE = 31.5903 DIHED = 17.4843
+ 1-4 NB = 18.5729 1-4 EEL = -639.9875 VDWAALS = 2776.4279
+ EELEC = -21186.4067 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59860.4017
+ Density = 0.9910
+ DV/DL = -51.6816
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 290.22 PRESS = 0.0
+ Etot = -15530.7724 EKtot = 3443.5574 EPtot = -18974.3297
+ BOND = 28.7204 ANGLE = 23.6778 DIHED = 20.7078
+ 1-4 NB = 17.3581 1-4 EEL = -644.4949 VDWAALS = 2740.8127
+ EELEC = -21161.1116 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.9746
+ Density = 0.9917
+ DV/DL = -51.4239
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 290.22 PRESS = 0.0
+ Etot = -15530.7724 EKtot = 3443.5574 EPtot = -18974.3297
+ BOND = 28.7204 ANGLE = 23.6778 DIHED = 20.7078
+ 1-4 NB = 17.3581 1-4 EEL = -644.4949 VDWAALS = 2740.8127
+ EELEC = -21161.1116 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.9746
+ Density = 0.9917
+ DV/DL = -51.4239
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 293.22 PRESS = 0.0
+ Etot = -15508.6101 EKtot = 3479.2021 EPtot = -18987.8123
+ BOND = 19.7845 ANGLE = 24.6423 DIHED = 23.3419
+ 1-4 NB = 18.8893 1-4 EEL = -644.5103 VDWAALS = 2777.0654
+ EELEC = -21207.0254 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59468.3856
+ Density = 0.9976
+ DV/DL = -50.0737
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 293.22 PRESS = 0.0
+ Etot = -15508.6101 EKtot = 3479.2021 EPtot = -18987.8123
+ BOND = 19.7845 ANGLE = 24.6423 DIHED = 23.3419
+ 1-4 NB = 18.8893 1-4 EEL = -644.5103 VDWAALS = 2777.0654
+ EELEC = -21207.0254 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59468.3856
+ Density = 0.9976
+ DV/DL = -50.0737
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 295.40 PRESS = 0.0
+ Etot = -15627.4579 EKtot = 3505.1038 EPtot = -19132.5616
+ BOND = 17.2612 ANGLE = 28.5078 DIHED = 22.7442
+ 1-4 NB = 17.9381 1-4 EEL = -644.8927 VDWAALS = 2790.8339
+ EELEC = -21364.9541 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59508.6977
+ Density = 0.9969
+ DV/DL = -48.3631
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 295.40 PRESS = 0.0
+ Etot = -15627.4579 EKtot = 3505.1038 EPtot = -19132.5616
+ BOND = 17.2612 ANGLE = 28.5078 DIHED = 22.7442
+ 1-4 NB = 17.9381 1-4 EEL = -644.8927 VDWAALS = 2790.8339
+ EELEC = -21364.9541 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59508.6977
+ Density = 0.9969
+ DV/DL = -48.3631
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 296.98 PRESS = 0.0
+ Etot = -15502.9610 EKtot = 3523.8203 EPtot = -19026.7814
+ BOND = 20.7291 ANGLE = 21.7288 DIHED = 21.3223
+ 1-4 NB = 13.7041 1-4 EEL = -642.7734 VDWAALS = 2789.9104
+ EELEC = -21251.4027 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.6984
+ Density = 0.9891
+ DV/DL = -49.2820
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 296.98 PRESS = 0.0
+ Etot = -15502.9610 EKtot = 3523.8203 EPtot = -19026.7814
+ BOND = 20.7291 ANGLE = 21.7288 DIHED = 21.3223
+ 1-4 NB = 13.7041 1-4 EEL = -642.7734 VDWAALS = 2789.9104
+ EELEC = -21251.4027 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.6984
+ Density = 0.9891
+ DV/DL = -49.2820
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.14119
+wrapping first mol.: 0.00000 0.00000 34.14119
+
+| TI region 1
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 287.60 PRESS = 0.0
+ Etot = -15546.3655 EKtot = 3412.4685 EPtot = -18958.8341
+ BOND = 20.1436 ANGLE = 22.2739 DIHED = 22.0489
+ 1-4 NB = 17.5019 1-4 EEL = -649.5376 VDWAALS = 2792.3360
+ EELEC = -21183.6007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.8080
+ Density = 0.9873
+ DV/DL = -48.8541
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 287.60 PRESS = 0.0
+ Etot = -15546.3655 EKtot = 3412.4685 EPtot = -18958.8341
+ BOND = 20.1436 ANGLE = 22.2739 DIHED = 22.0489
+ 1-4 NB = 17.5019 1-4 EEL = -649.5376 VDWAALS = 2792.3360
+ EELEC = -21183.6007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.8080
+ Density = 0.9873
+ DV/DL = -48.8541
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.34 PRESS = 0.0
+ Etot = -15495.7811 EKtot = 3528.0738 EPtot = -19023.8549
+ BOND = 21.4993 ANGLE = 23.6128 DIHED = 23.5870
+ 1-4 NB = 15.6723 1-4 EEL = -639.5334 VDWAALS = 2783.5621
+ EELEC = -21252.2551 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59961.5487
+ Density = 0.9894
+ DV/DL = -48.8514
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.73 PRESS = 0.0
+ Etot = 72.2987 EKtot = 44.2066 EPtot = 61.0866
+ BOND = 4.0062 ANGLE = 3.7804 DIHED = 4.0589
+ 1-4 NB = 1.4956 1-4 EEL = 4.2545 VDWAALS = 67.9759
+ EELEC = 103.6658 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 390.2686
+ Density = 0.0064
+ DV/DL = 3.5905
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.34 PRESS = 0.0
+ Etot = -15495.7811 EKtot = 3528.0738 EPtot = -19023.8549
+ BOND = 21.4993 ANGLE = 23.6128 DIHED = 23.5870
+ 1-4 NB = 15.6723 1-4 EEL = -639.5334 VDWAALS = 2783.5621
+ EELEC = -21252.2551 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59961.5487
+ Density = 0.9894
+ DV/DL = -48.8514
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.73 PRESS = 0.0
+ Etot = 72.2987 EKtot = 44.2066 EPtot = 61.0866
+ BOND = 4.0062 ANGLE = 3.7804 DIHED = 4.0589
+ 1-4 NB = 1.4956 1-4 EEL = 4.2545 VDWAALS = 67.9759
+ EELEC = 103.6658 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 390.2686
+ Density = 0.0064
+ DV/DL = 3.5905
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.73 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -48.3618
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -48.3618
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 500000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.29 PRESS = 0.0
+ Etot = -15495.5526 EKtot = 3527.5078 EPtot = -19023.0604
+ BOND = 21.4855 ANGLE = 23.8077 DIHED = 23.1318
+ 1-4 NB = 15.5513 1-4 EEL = -639.9445 VDWAALS = 2782.8480
+ EELEC = -21249.9402 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.7926
+ Density = 0.9884
+ DV/DL = -48.7362
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.91 PRESS = 0.0
+ Etot = 151.0242 EKtot = 58.2020 EPtot = 113.4197
+ BOND = 4.1378 ANGLE = 3.8926 DIHED = 3.9345
+ 1-4 NB = 1.4699 1-4 EEL = 4.3386 VDWAALS = 80.2889
+ EELEC = 171.7026 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 389.0801
+ Density = 0.0064
+ DV/DL = 3.6927
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 500000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.29 PRESS = 0.0
+ Etot = -15495.5526 EKtot = 3527.5078 EPtot = -19023.0604
+ BOND = 21.4855 ANGLE = 23.8077 DIHED = 23.1318
+ 1-4 NB = 15.5513 1-4 EEL = -639.9445 VDWAALS = 2782.8480
+ EELEC = -21249.9402 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.7926
+ Density = 0.9884
+ DV/DL = -48.7362
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.91 PRESS = 0.0
+ Etot = 151.0242 EKtot = 58.2020 EPtot = 113.4197
+ BOND = 4.1378 ANGLE = 3.8926 DIHED = 3.9345
+ 1-4 NB = 1.4699 1-4 EEL = 4.3386 VDWAALS = 80.2889
+ EELEC = 171.7026 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 389.0801
+ Density = 0.0064
+ DV/DL = 3.6927
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 500000 STEPS
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.91 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -48.2483
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -48.2483
+ ------------------------------------------------------------------------------
+
+| MC Barostat: 5000 volume changes attempted.
+| MC Barostat: 1982 changes successful ( 39.64%)
+ ------------------------------------------------------------------------------
+
+--------------------------------------------------------------------------------
+ 5. TIMINGS
+--------------------------------------------------------------------------------
+
+| NonSetup CPU Time in Major Routines:
+|
+| Routine Sec %
+| ------------------------------
+| Nonbond 207.14 80.35
+| Bond 0.00 0.00
+| Angle 0.00 0.00
+| Dihedral 0.00 0.00
+| Shake 4.49 1.74
+| RunMD 44.23 17.16
+| Other 1.93 0.75
+| ------------------------------
+| Total 257.79
+
+| PME Nonbond Pairlist CPU Time:
+|
+| Routine Sec %
+| ---------------------------------
+| Set Up Cit 0.00 0.00
+| Build List 0.00 0.00
+| ---------------------------------
+| Total 0.00 0.00
+
+| PME Direct Force CPU Time:
+|
+| Routine Sec %
+| ---------------------------------
+| NonBonded Calc 0.00 0.00
+| Exclude Masked 0.00 0.00
+| Other 0.42 0.16
+| ---------------------------------
+| Total 0.42 0.16
+
+| PME Reciprocal Force CPU Time:
+|
+| Routine Sec %
+| ---------------------------------
+| 1D bspline 0.00 0.00
+| Grid Charges 0.00 0.00
+| Scalar Sum 0.00 0.00
+| Gradient Sum 0.00 0.00
+| FFT 0.00 0.00
+| ---------------------------------
+| Total 0.00 0.00
+
+| Final Performance Info:
+| -----------------------------------------------------
+| Average timings for last 36000 steps:
+| Elapsed(s) = 18.58 Per Step(ms) = 0.52
+| ns/day = 334.81 seconds/ns = 258.06
+|
+| Average timings for all steps:
+| Elapsed(s) = 259.14 Per Step(ms) = 0.52
+| ns/day = 333.41 seconds/ns = 259.14
+| -----------------------------------------------------
+
+| Setup CPU time: 0.90 seconds
+| NonSetup CPU time: 257.79 seconds
+| Total CPU time: 258.70 seconds 0.07 hours
+
+| Setup wall time: 1 seconds
+| NonSetup wall time: 259 seconds
+| Total wall time: 260 seconds 0.07 hours
diff --git a/src/alchemtest/amber/simplesolvated/charge/0.25/ti-0.25.out b/src/alchemtest/amber/simplesolvated/charge/0.25/ti-0.25.out
new file mode 100644
index 0000000..5f60895
--- /dev/null
+++ b/src/alchemtest/amber/simplesolvated/charge/0.25/ti-0.25.out
@@ -0,0 +1,15253 @@
+
+ -------------------------------------------------------
+ Amber 16 PMEMD 2016
+ -------------------------------------------------------
+
+| PMEMD implementation of SANDER, Release 16
+
+| Run on 09/25/2017 at 15:27:26
+
+| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda
+| Working directory: /free_energy/17124-1~18637-1/solvated/charge/0.25
+| Hostname: stxcompute007
+
+ [-O]verwriting output
+
+File Assignments:
+| MDIN: ti.in
+| MDOUT: ti-0.25.out
+| INPCRD: heat-0.25.rst7
+| PARM: ti.parm7
+| RESTRT: ti-0.25.rst7
+| REFC: heat-0.25.rst7
+| MDVEL: mdvel
+| MDEN: ti-0.25.en
+| MDCRD: ti-0.25.nc
+| MDINFO: ti-0.25.info
+| MDFRC: mdfrc
+
+
+ Here is the input file:
+
+TI/FEP, NpT, charge transformation
+ &cntrl
+ ! please adjust namelist parameters to your needs!
+
+ ! parameters for general MD
+ imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002,
+ ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1,
+ ntb = 2,
+ ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0,
+ ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000,
+ ioutfm = 1, iwrap = 1, ntxo = 2,
+
+ ! parameters for alchemical free energy simulation
+ ntc = 2, ntf = 1,
+ noshakemask = ':1,2',
+
+ icfe = 1, ifsc = 0, clambda = 0.25, scalpha = 0.5, scbeta = 12.0,
+ ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0,
+ bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool
+
+ timask1=':1', timask2=':2',
+scmask1='',
+scmask2='',
+ crgmask = '',
+ /
+ &ewald
+ /
+
+
+Note: ig = -1. Setting random seed to 888952 based on wallclock time in
+ microseconds.
+| irandom = 1, using AMBER's internal random number generator (default).
+
+|--------------------- INFORMATION ----------------------
+| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
+| Version 16.0.0
+|
+| 02/25/2016
+|
+| Implementation by:
+| Ross C. Walker (SDSC)
+| Scott Le Grand (nVIDIA)
+|
+| Precision model in use:
+| [SPFP] - Single Precision Forces, 64-bit Fixed Point
+| Accumulation. (Default)
+|
+|--------------------------------------------------------
+
+|----------------- CITATION INFORMATION -----------------
+|
+| When publishing work that utilized the CUDA version
+| of AMBER, please cite the following in addition to
+| the regular AMBER citations:
+|
+| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan
+| Poole; Scott Le Grand; Ross C. Walker "Routine
+| microsecond molecular dynamics simulations with
+| AMBER - Part II: Particle Mesh Ewald", J. Chem.
+| Theory Comput., 2013, 9 (9), pp3878-3888,
+| DOI: 10.1021/ct400314y.
+|
+| - Andreas W. Goetz; Mark J. Williamson; Dong Xu;
+| Duncan Poole; Scott Le Grand; Ross C. Walker
+| "Routine microsecond molecular dynamics simulations
+| with AMBER - Part I: Generalized Born", J. Chem.
+| Theory Comput., 2012, 8 (5), pp1542-1555.
+|
+| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker
+| "SPFP: Speed without compromise - a mixed precision
+| model for GPU accelerated molecular dynamics
+| simulations.", Comp. Phys. Comm., 2013, 184
+| pp374-380, DOI: 10.1016/j.cpc.2012.09.022
+|
+|--------------------------------------------------------
+
+|------------------- GPU DEVICE INFO --------------------
+|
+| CUDA_VISIBLE_DEVICES: 3
+| CUDA Capable Devices Detected: 1
+| CUDA Device ID in use: 0
+| CUDA Device Name: GeForce GTX 1080 Ti
+| CUDA Device Global Mem Size: 11172 MB
+| CUDA Device Num Multiprocessors: 28
+| CUDA Device Core Freq: 1.58 GHz
+|
+|--------------------------------------------------------
+
+
+| Conditional Compilation Defines Used:
+| PUBFFT
+| BINTRAJ
+| CUDA
+| EMIL
+
+| Largest sphere to fit in unit cell has radius = 17.062
+
+| New format PARM file being parsed.
+| Version = 1.000 Date = 09/25/17 Time = 14:56:00
+
+| Note: 1-4 EEL scale factors are being read from the topology file.
+
+| Note: 1-4 VDW scale factors are being read from the topology file.
+| Duplicated 0 dihedrals
+
+| Duplicated 0 dihedrals
+
+--------------------------------------------------------------------------------
+ 1. RESOURCE USE:
+--------------------------------------------------------------------------------
+
+ getting box info from netcdf restart file
+ NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62
+ NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130
+ NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962
+ NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20
+ NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1
+ IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0
+ NCOPY = 0
+
+| Coordinate Index Table dimensions: 9 9 7
+| Direct force subcell size = 4.5418 4.7790 4.8749
+
+ BOX TYPE: RECTILINEAR
+
+--------------------------------------------------------------------------------
+ 2. CONTROL DATA FOR THE RUN
+--------------------------------------------------------------------------------
+
+INT
+
+General flags:
+ imin = 0, nmropt = 0
+
+Nature and format of input:
+ ntx = 5, irest = 1, ntrx = 1
+
+Nature and format of output:
+ ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000
+ iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000
+ ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
+
+Potential function:
+ ntf = 1, ntb = 2, igb = 0, nsnb = 25
+ ipol = 0, gbsa = 0, iesp = 0
+ dielc = 1.00000, cut = 8.00000, intdiel = 1.00000
+
+Frozen or restrained atoms:
+ ibelly = 0, ntr = 0
+
+Molecular dynamics:
+ nstlim = 500000, nscm = 1000, nrespa = 1
+ t = 0.00000, dt = 0.00200, vlimit = -1.00000
+
+Langevin dynamics temperature regulation:
+ ig = 888952
+ temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000
+
+Pressure regulation:
+ ntp = 1
+ pres0 = 1.01325, comp = 44.60000, taup = 2.00000
+ Monte-Carlo Barostat:
+ mcbarint = 100
+
+SHAKE:
+ ntc = 2, jfastw = 0
+ tol = 0.00001
+
+Free energy options:
+ icfe = 1, ifsc = 0, klambda = 1
+ clambda = 0.2500, scalpha = 0.5000, scbeta = 12.0000
+ sceeorder = 2
+ dynlmb = 0.0000 logdvdl = 0
+
+| Intermolecular bonds treatment:
+| no_intermolecular_bonds = 1
+
+| Energy averages sample interval:
+| ene_avg_sampling = 1
+
+Ewald parameters:
+ verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
+ vdwmeth = 1, eedmeth = 1, netfrc = 1
+ Box X = 40.877 Box Y = 43.011 Box Z = 34.124
+ Alpha = 90.000 Beta = 90.000 Gamma = 90.000
+ NFFT1 = 48 NFFT2 = 48 NFFT3 = 36
+ Cutoff= 8.000 Tol =0.100E-04
+ Ewald Coefficient = 0.34864
+ Interpolation order = 4
+ TI Mask 1 :1; matches 53 atoms
+ TI Mask 2 :2; matches 53 atoms
+ TI region 1: 5933 atoms
+ TI region 2: 5933 atoms
+ Checking for mismatched coordinates.
+ Noshake mask :1,2; matches 106 atoms.
+| MONTE CARLO BAROSTAT IMPORTANT NOTE:
+| The Monte-Carlo barostat does not require the virial to adjust the system volume.
+| Since it is an expensive calculation, it is skipped for efficiency. A side-effect
+| is that the reported pressure is always 0 because it is not calculated.
+
+--------------------------------------------------------------------------------
+ 3. ATOMIC COORDINATES AND VELOCITIES
+--------------------------------------------------------------------------------
+
+INT
+ begin time read from input coords = 20.000 ps
+
+
+ Number of triangulated 3-point waters found: 1960
+ Removing shake constraints from C30 INT 1 -- H52 INT 1
+ Removing shake constraints from C30 INT 1 -- H53 INT 1
+ Removing shake constraints from C30 INT 1 -- H51 INT 1
+ Removing shake constraints from C26 INT 1 -- H47 INT 1
+ Removing shake constraints from C26 INT 1 -- H48 INT 1
+ Removing shake constraints from C26 INT 1 -- H49 INT 1
+ Removing shake constraints from C24 INT 1 -- H46 INT 1
+ Removing shake constraints from N27 INT 1 -- H50 INT 1
+ Removing shake constraints from C21 INT 1 -- H45 INT 1
+ Removing shake constraints from C20 INT 1 -- H42 INT 1
+ Removing shake constraints from C20 INT 1 -- H43 INT 1
+ Removing shake constraints from C20 INT 1 -- H44 INT 1
+ Removing shake constraints from C16 INT 1 -- H40 INT 1
+ Removing shake constraints from C16 INT 1 -- H41 INT 1
+ Removing shake constraints from N13 INT 1 -- H39 INT 1
+ Removing shake constraints from N9 INT 1 -- H38 INT 1
+ Removing shake constraints from N9 INT 1 -- H37 INT 1
+ Removing shake constraints from C7 INT 1 -- H36 INT 1
+ Removing shake constraints from C2 INT 1 -- H34 INT 1
+ Removing shake constraints from C2 INT 1 -- H35 INT 1
+ Removing shake constraints from C1 INT 1 -- H31 INT 1
+ Removing shake constraints from C1 INT 1 -- H32 INT 1
+ Removing shake constraints from C1 INT 1 -- H33 INT 1
+ Removing shake constraints from C30 L1 2 -- H52 L1 2
+ Removing shake constraints from C30 L1 2 -- H53 L1 2
+ Removing shake constraints from C30 L1 2 -- H51 L1 2
+ Removing shake constraints from C26 L1 2 -- H47 L1 2
+ Removing shake constraints from C26 L1 2 -- H48 L1 2
+ Removing shake constraints from C26 L1 2 -- H49 L1 2
+ Removing shake constraints from C24 L1 2 -- H46 L1 2
+ Removing shake constraints from N27 L1 2 -- H50 L1 2
+ Removing shake constraints from C21 L1 2 -- H45 L1 2
+ Removing shake constraints from C20 L1 2 -- H42 L1 2
+ Removing shake constraints from C20 L1 2 -- H43 L1 2
+ Removing shake constraints from C20 L1 2 -- H44 L1 2
+ Removing shake constraints from C16 L1 2 -- H40 L1 2
+ Removing shake constraints from C16 L1 2 -- H41 L1 2
+ Removing shake constraints from N13 L1 2 -- H39 L1 2
+ Removing shake constraints from N9 L1 2 -- H38 L1 2
+ Removing shake constraints from N9 L1 2 -- H37 L1 2
+ Removing shake constraints from C7 L1 2 -- H36 L1 2
+ Removing shake constraints from C2 L1 2 -- H34 L1 2
+ Removing shake constraints from C2 L1 2 -- H35 L1 2
+ Removing shake constraints from C1 L1 2 -- H31 L1 2
+ Removing shake constraints from C1 L1 2 -- H32 L1 2
+ Removing shake constraints from C1 L1 2 -- H33 L1 2
+ Number of shake restraints removed: 46
+
+ Sum of charges for TI region 1 = 0.00001100
+ Forcing neutrality...
+
+
+ Sum of charges for TI region 2 = -0.00001000
+ Forcing neutrality...
+
+| Dynamic Memory, Types Used:
+| Reals 428736
+| Integers 234688
+
+| Nonbonded Pairs Initial Allocation: 999811
+
+| GPU memory information (estimate):
+| KB of GPU memory in use: 34113
+| KB of CPU memory in use: 8001
+
+--------------------------------------------------------------------------------
+ 4. RESULTS
+--------------------------------------------------------------------------------
+
+ ---------------------------------------------------
+ APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
+ using 5000.0 points per unit in tabled values
+ TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
+| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
+| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960
+ ---------------------------------------------------
+|---------------------------------------------------
+| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
+| with 50.0 points per unit in tabled values
+| Relative Error Limit not exceeded for r .gt. 2.47
+| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
+| with 50.0 points per unit in tabled values
+| Relative Error Limit not exceeded for r .gt. 2.89
+|---------------------------------------------------
+| MC Barostat: Decreasing size of volume moves
+
+| TI region 1
+
+
+ NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 277.13 PRESS = 0.0
+ Etot = -16301.4165 EKtot = 3288.2439 EPtot = -19589.6604
+ BOND = 18.0324 ANGLE = 29.3317 DIHED = 20.0151
+ 1-4 NB = 15.2352 1-4 EEL = -645.1673 VDWAALS = 3097.4758
+ EELEC = -22124.5832 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.7471
+ Density = 0.9861
+ DV/DL = -55.0646
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 277.13 PRESS = 0.0
+ Etot = -16301.4165 EKtot = 3288.2439 EPtot = -19589.6604
+ BOND = 18.0324 ANGLE = 29.3317 DIHED = 20.0151
+ 1-4 NB = 15.2352 1-4 EEL = -645.1673 VDWAALS = 3097.4758
+ EELEC = -22124.5832 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.7471
+ Density = 0.9861
+ DV/DL = -55.0646
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 293.03 PRESS = 0.0
+ Etot = -15593.1307 EKtot = 3476.9800 EPtot = -19070.1107
+ BOND = 24.9128 ANGLE = 22.0850 DIHED = 28.7953
+ 1-4 NB = 14.1207 1-4 EEL = -648.7408 VDWAALS = 2819.6726
+ EELEC = -21330.9562 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.4161
+ Density = 0.9827
+ DV/DL = -58.0706
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 293.03 PRESS = 0.0
+ Etot = -15593.1307 EKtot = 3476.9800 EPtot = -19070.1107
+ BOND = 24.9128 ANGLE = 22.0850 DIHED = 28.7953
+ 1-4 NB = 14.1207 1-4 EEL = -648.7408 VDWAALS = 2819.6726
+ EELEC = -21330.9562 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.4161
+ Density = 0.9827
+ DV/DL = -58.0706
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 296.56 PRESS = 0.0
+ Etot = -15497.8576 EKtot = 3518.8811 EPtot = -19016.7387
+ BOND = 18.4268 ANGLE = 23.0234 DIHED = 19.7635
+ 1-4 NB = 16.1377 1-4 EEL = -659.6332 VDWAALS = 2717.0717
+ EELEC = -21151.5285 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60600.6444
+ Density = 0.9789
+ DV/DL = -55.3355
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 296.56 PRESS = 0.0
+ Etot = -15497.8576 EKtot = 3518.8811 EPtot = -19016.7387
+ BOND = 18.4268 ANGLE = 23.0234 DIHED = 19.7635
+ 1-4 NB = 16.1377 1-4 EEL = -659.6332 VDWAALS = 2717.0717
+ EELEC = -21151.5285 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60600.6444
+ Density = 0.9789
+ DV/DL = -55.3355
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 298.48 PRESS = 0.0
+ Etot = -15474.1705 EKtot = 3541.6348 EPtot = -19015.8053
+ BOND = 20.4137 ANGLE = 22.1109 DIHED = 25.9106
+ 1-4 NB = 17.8630 1-4 EEL = -656.7899 VDWAALS = 2762.9928
+ EELEC = -21208.3064 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60623.6635
+ Density = 0.9786
+ DV/DL = -51.4723
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 298.48 PRESS = 0.0
+ Etot = -15474.1705 EKtot = 3541.6348 EPtot = -19015.8053
+ BOND = 20.4137 ANGLE = 22.1109 DIHED = 25.9106
+ 1-4 NB = 17.8630 1-4 EEL = -656.7899 VDWAALS = 2762.9928
+ EELEC = -21208.3064 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60623.6635
+ Density = 0.9786
+ DV/DL = -51.4723
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 294.96 PRESS = 0.0
+ Etot = -15530.6959 EKtot = 3499.8550 EPtot = -19030.5509
+ BOND = 24.0139 ANGLE = 22.8492 DIHED = 16.1766
+ 1-4 NB = 14.1722 1-4 EEL = -642.2743 VDWAALS = 2913.6288
+ EELEC = -21379.1172 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60750.7062
+ Density = 0.9765
+ DV/DL = -53.4010
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 294.96 PRESS = 0.0
+ Etot = -15530.6959 EKtot = 3499.8550 EPtot = -19030.5509
+ BOND = 24.0139 ANGLE = 22.8492 DIHED = 16.1766
+ 1-4 NB = 14.1722 1-4 EEL = -642.2743 VDWAALS = 2913.6288
+ EELEC = -21379.1172 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60750.7062
+ Density = 0.9765
+ DV/DL = -53.4010
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 295.76 PRESS = 0.0
+ Etot = -15505.1247 EKtot = 3509.3140 EPtot = -19014.4387
+ BOND = 19.2056 ANGLE = 27.5926 DIHED = 19.9406
+ 1-4 NB = 14.7266 1-4 EEL = -649.8587 VDWAALS = 2818.8096
+ EELEC = -21264.8551 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60266.1331
+ Density = 0.9844
+ DV/DL = -52.9115
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 295.76 PRESS = 0.0
+ Etot = -15505.1247 EKtot = 3509.3140 EPtot = -19014.4387
+ BOND = 19.2056 ANGLE = 27.5926 DIHED = 19.9406
+ 1-4 NB = 14.7266 1-4 EEL = -649.8587 VDWAALS = 2818.8096
+ EELEC = -21264.8551 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60266.1331
+ Density = 0.9844
+ DV/DL = -52.9115
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 298.67 PRESS = 0.0
+ Etot = -15461.1839 EKtot = 3543.8513 EPtot = -19005.0353
+ BOND = 13.4376 ANGLE = 17.7037 DIHED = 18.6361
+ 1-4 NB = 15.7975 1-4 EEL = -653.3875 VDWAALS = 2689.3485
+ EELEC = -21106.5713 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.7815
+ Density = 0.9816
+ DV/DL = -53.8078
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 298.67 PRESS = 0.0
+ Etot = -15461.1839 EKtot = 3543.8513 EPtot = -19005.0353
+ BOND = 13.4376 ANGLE = 17.7037 DIHED = 18.6361
+ 1-4 NB = 15.7975 1-4 EEL = -653.3875 VDWAALS = 2689.3485
+ EELEC = -21106.5713 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.7815
+ Density = 0.9816
+ DV/DL = -53.8078
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 294.65 PRESS = 0.0
+ Etot = -15646.3794 EKtot = 3496.1582 EPtot = -19142.5376
+ BOND = 19.8336 ANGLE = 17.4918 DIHED = 15.4153
+ 1-4 NB = 17.1702 1-4 EEL = -653.5888 VDWAALS = 2798.7369
+ EELEC = -21357.5966 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59885.5824
+ Density = 0.9906
+ DV/DL = -55.9247
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 294.65 PRESS = 0.0
+ Etot = -15646.3794 EKtot = 3496.1582 EPtot = -19142.5376
+ BOND = 19.8336 ANGLE = 17.4918 DIHED = 15.4153
+ 1-4 NB = 17.1702 1-4 EEL = -653.5888 VDWAALS = 2798.7369
+ EELEC = -21357.5966 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59885.5824
+ Density = 0.9906
+ DV/DL = -55.9247
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 302.40 PRESS = 0.0
+ Etot = -15519.3799 EKtot = 3588.1130 EPtot = -19107.4929
+ BOND = 20.3997 ANGLE = 25.8799 DIHED = 20.7878
+ 1-4 NB = 14.2847 1-4 EEL = -651.0876 VDWAALS = 2784.4666
+ EELEC = -21322.2241 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59593.3173
+ Density = 0.9955
+ DV/DL = -49.5613
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 302.40 PRESS = 0.0
+ Etot = -15519.3799 EKtot = 3588.1130 EPtot = -19107.4929
+ BOND = 20.3997 ANGLE = 25.8799 DIHED = 20.7878
+ 1-4 NB = 14.2847 1-4 EEL = -651.0876 VDWAALS = 2784.4666
+ EELEC = -21322.2241 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59593.3173
+ Density = 0.9955
+ DV/DL = -49.5613
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 302.69 PRESS = 0.0
+ Etot = -15471.5087 EKtot = 3591.6167 EPtot = -19063.1254
+ BOND = 21.2098 ANGLE = 19.8929 DIHED = 20.7799
+ 1-4 NB = 18.1167 1-4 EEL = -660.1886 VDWAALS = 2794.6502
+ EELEC = -21277.5863 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60311.2636
+ Density = 0.9836
+ DV/DL = -53.2482
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 302.69 PRESS = 0.0
+ Etot = -15471.5087 EKtot = 3591.6167 EPtot = -19063.1254
+ BOND = 21.2098 ANGLE = 19.8929 DIHED = 20.7799
+ 1-4 NB = 18.1167 1-4 EEL = -660.1886 VDWAALS = 2794.6502
+ EELEC = -21277.5863 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60311.2636
+ Density = 0.9836
+ DV/DL = -53.2482
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 293.26 PRESS = 0.0
+ Etot = -15584.6397 EKtot = 3479.7275 EPtot = -19064.3672
+ BOND = 19.9612 ANGLE = 28.1755 DIHED = 27.0997
+ 1-4 NB = 14.8852 1-4 EEL = -659.8733 VDWAALS = 2769.9440
+ EELEC = -21264.5594 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59840.2043
+ Density = 0.9914
+ DV/DL = -56.3766
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 293.26 PRESS = 0.0
+ Etot = -15584.6397 EKtot = 3479.7275 EPtot = -19064.3672
+ BOND = 19.9612 ANGLE = 28.1755 DIHED = 27.0997
+ 1-4 NB = 14.8852 1-4 EEL = -659.8733 VDWAALS = 2769.9440
+ EELEC = -21264.5594 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59840.2043
+ Density = 0.9914
+ DV/DL = -56.3766
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 289.45 PRESS = 0.0
+ Etot = -15705.1103 EKtot = 3434.4590 EPtot = -19139.5693
+ BOND = 14.5525 ANGLE = 23.7428 DIHED = 25.7872
+ 1-4 NB = 14.5388 1-4 EEL = -645.1687 VDWAALS = 2788.0329
+ EELEC = -21361.0548 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59805.2346
+ Density = 0.9919
+ DV/DL = -56.1255
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 289.45 PRESS = 0.0
+ Etot = -15705.1103 EKtot = 3434.4590 EPtot = -19139.5693
+ BOND = 14.5525 ANGLE = 23.7428 DIHED = 25.7872
+ 1-4 NB = 14.5388 1-4 EEL = -645.1687 VDWAALS = 2788.0329
+ EELEC = -21361.0548 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59805.2346
+ Density = 0.9919
+ DV/DL = -56.1255
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 295.46 PRESS = 0.0
+ Etot = -15560.4443 EKtot = 3505.7634 EPtot = -19066.2078
+ BOND = 17.8258 ANGLE = 25.6667 DIHED = 21.7353
+ 1-4 NB = 15.1395 1-4 EEL = -654.8755 VDWAALS = 2826.0871
+ EELEC = -21317.7868 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59787.6631
+ Density = 0.9922
+ DV/DL = -58.0452
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 295.46 PRESS = 0.0
+ Etot = -15560.4443 EKtot = 3505.7634 EPtot = -19066.2078
+ BOND = 17.8258 ANGLE = 25.6667 DIHED = 21.7353
+ 1-4 NB = 15.1395 1-4 EEL = -654.8755 VDWAALS = 2826.0871
+ EELEC = -21317.7868 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59787.6631
+ Density = 0.9922
+ DV/DL = -58.0452
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 293.96 PRESS = 0.0
+ Etot = -15549.8946 EKtot = 3488.0027 EPtot = -19037.8973
+ BOND = 23.2894 ANGLE = 25.6533 DIHED = 24.4568
+ 1-4 NB = 16.1873 1-4 EEL = -662.0401 VDWAALS = 2811.5767
+ EELEC = -21277.0208 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.7892
+ Density = 0.9911
+ DV/DL = -55.0391
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 293.96 PRESS = 0.0
+ Etot = -15549.8946 EKtot = 3488.0027 EPtot = -19037.8973
+ BOND = 23.2894 ANGLE = 25.6533 DIHED = 24.4568
+ 1-4 NB = 16.1873 1-4 EEL = -662.0401 VDWAALS = 2811.5767
+ EELEC = -21277.0208 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.7892
+ Density = 0.9911
+ DV/DL = -55.0391
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 300.51 PRESS = 0.0
+ Etot = -15452.1461 EKtot = 3565.7144 EPtot = -19017.8604
+ BOND = 23.9279 ANGLE = 30.6832 DIHED = 19.8935
+ 1-4 NB = 15.3410 1-4 EEL = -658.4718 VDWAALS = 2752.6701
+ EELEC = -21201.9043 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59639.7332
+ Density = 0.9947
+ DV/DL = -47.5429
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 300.51 PRESS = 0.0
+ Etot = -15452.1461 EKtot = 3565.7144 EPtot = -19017.8604
+ BOND = 23.9279 ANGLE = 30.6832 DIHED = 19.8935
+ 1-4 NB = 15.3410 1-4 EEL = -658.4718 VDWAALS = 2752.6701
+ EELEC = -21201.9043 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59639.7332
+ Density = 0.9947
+ DV/DL = -47.5429
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 297.42 PRESS = 0.0
+ Etot = -15585.9839 EKtot = 3528.9917 EPtot = -19114.9756
+ BOND = 26.7907 ANGLE = 18.2624 DIHED = 19.2060
+ 1-4 NB = 14.1053 1-4 EEL = -652.2478 VDWAALS = 2903.7085
+ EELEC = -21444.8007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59292.4346
+ Density = 1.0005
+ DV/DL = -51.9339
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 297.42 PRESS = 0.0
+ Etot = -15585.9839 EKtot = 3528.9917 EPtot = -19114.9756
+ BOND = 26.7907 ANGLE = 18.2624 DIHED = 19.2060
+ 1-4 NB = 14.1053 1-4 EEL = -652.2478 VDWAALS = 2903.7085
+ EELEC = -21444.8007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59292.4346
+ Density = 1.0005
+ DV/DL = -51.9339
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 293.97 PRESS = 0.0
+ Etot = -15423.7668 EKtot = 3488.1060 EPtot = -18911.8728
+ BOND = 17.9926 ANGLE = 22.8305 DIHED = 27.6435
+ 1-4 NB = 18.8066 1-4 EEL = -655.2498 VDWAALS = 2622.5418
+ EELEC = -20966.4379 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59702.1706
+ Density = 0.9937
+ DV/DL = -53.6960
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 293.97 PRESS = 0.0
+ Etot = -15423.7668 EKtot = 3488.1060 EPtot = -18911.8728
+ BOND = 17.9926 ANGLE = 22.8305 DIHED = 27.6435
+ 1-4 NB = 18.8066 1-4 EEL = -655.2498 VDWAALS = 2622.5418
+ EELEC = -20966.4379 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59702.1706
+ Density = 0.9937
+ DV/DL = -53.6960
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 290.89 PRESS = 0.0
+ Etot = -15611.6955 EKtot = 3451.5325 EPtot = -19063.2279
+ BOND = 25.1960 ANGLE = 21.5699 DIHED = 18.9528
+ 1-4 NB = 16.9692 1-4 EEL = -659.4305 VDWAALS = 2683.3086
+ EELEC = -21169.7938 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.0010
+ Density = 0.9904
+ DV/DL = -48.9453
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 290.89 PRESS = 0.0
+ Etot = -15611.6955 EKtot = 3451.5325 EPtot = -19063.2279
+ BOND = 25.1960 ANGLE = 21.5699 DIHED = 18.9528
+ 1-4 NB = 16.9692 1-4 EEL = -659.4305 VDWAALS = 2683.3086
+ EELEC = -21169.7938 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.0010
+ Density = 0.9904
+ DV/DL = -48.9453
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 296.49 PRESS = 0.0
+ Etot = -15543.0350 EKtot = 3517.9695 EPtot = -19061.0045
+ BOND = 24.2884 ANGLE = 26.8379 DIHED = 27.6862
+ 1-4 NB = 15.6666 1-4 EEL = -652.0453 VDWAALS = 2711.2866
+ EELEC = -21214.7249 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60051.0813
+ Density = 0.9879
+ DV/DL = -50.8622
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 296.49 PRESS = 0.0
+ Etot = -15543.0350 EKtot = 3517.9695 EPtot = -19061.0045
+ BOND = 24.2884 ANGLE = 26.8379 DIHED = 27.6862
+ 1-4 NB = 15.6666 1-4 EEL = -652.0453 VDWAALS = 2711.2866
+ EELEC = -21214.7249 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60051.0813
+ Density = 0.9879
+ DV/DL = -50.8622
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 297.14 PRESS = 0.0
+ Etot = -15521.7115 EKtot = 3525.7542 EPtot = -19047.4656
+ BOND = 25.4058 ANGLE = 21.6407 DIHED = 28.1332
+ 1-4 NB = 15.6934 1-4 EEL = -657.9044 VDWAALS = 2828.4730
+ EELEC = -21308.9073 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.3911
+ Density = 0.9940
+ DV/DL = -56.2587
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 297.14 PRESS = 0.0
+ Etot = -15521.7115 EKtot = 3525.7542 EPtot = -19047.4656
+ BOND = 25.4058 ANGLE = 21.6407 DIHED = 28.1332
+ 1-4 NB = 15.6934 1-4 EEL = -657.9044 VDWAALS = 2828.4730
+ EELEC = -21308.9073 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.3911
+ Density = 0.9940
+ DV/DL = -56.2587
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 296.45 PRESS = 0.0
+ Etot = -15442.2695 EKtot = 3517.5378 EPtot = -18959.8074
+ BOND = 19.2619 ANGLE = 22.5515 DIHED = 26.1333
+ 1-4 NB = 14.3281 1-4 EEL = -651.4896 VDWAALS = 2802.0603
+ EELEC = -21192.6528 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.4546
+ Density = 0.9861
+ DV/DL = -52.2219
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 296.45 PRESS = 0.0
+ Etot = -15442.2698 EKtot = 3517.5376 EPtot = -18959.8074
+ BOND = 19.2619 ANGLE = 22.5515 DIHED = 26.1333
+ 1-4 NB = 14.3281 1-4 EEL = -651.4896 VDWAALS = 2802.0603
+ EELEC = -21192.6528 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.4546
+ Density = 0.9861
+ DV/DL = -52.2219
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 294.29 PRESS = 0.0
+ Etot = -15473.0992 EKtot = 3491.9053 EPtot = -18965.0045
+ BOND = 22.1790 ANGLE = 22.1727 DIHED = 24.5483
+ 1-4 NB = 14.9444 1-4 EEL = -654.6899 VDWAALS = 2768.6739
+ EELEC = -21162.8328 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60516.1453
+ Density = 0.9803
+ DV/DL = -52.5605
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 294.29 PRESS = 0.0
+ Etot = -15473.0992 EKtot = 3491.9053 EPtot = -18965.0045
+ BOND = 22.1790 ANGLE = 22.1727 DIHED = 24.5483
+ 1-4 NB = 14.9444 1-4 EEL = -654.6899 VDWAALS = 2768.6739
+ EELEC = -21162.8328 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60516.1453
+ Density = 0.9803
+ DV/DL = -52.5605
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 299.49 PRESS = 0.0
+ Etot = -15355.8701 EKtot = 3553.6404 EPtot = -18909.5105
+ BOND = 22.5041 ANGLE = 28.6614 DIHED = 25.5315
+ 1-4 NB = 15.3653 1-4 EEL = -653.2480 VDWAALS = 2816.6449
+ EELEC = -21164.9698 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60144.0134
+ Density = 0.9864
+ DV/DL = -53.1086
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 299.49 PRESS = 0.0
+ Etot = -15355.8701 EKtot = 3553.6404 EPtot = -18909.5105
+ BOND = 22.5041 ANGLE = 28.6614 DIHED = 25.5315
+ 1-4 NB = 15.3653 1-4 EEL = -653.2480 VDWAALS = 2816.6449
+ EELEC = -21164.9698 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60144.0134
+ Density = 0.9864
+ DV/DL = -53.1086
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 297.69 PRESS = 0.0
+ Etot = -15370.3360 EKtot = 3532.2432 EPtot = -18902.5791
+ BOND = 20.3521 ANGLE = 26.5540 DIHED = 24.1871
+ 1-4 NB = 15.3027 1-4 EEL = -657.0644 VDWAALS = 2662.7570
+ EELEC = -20994.6676 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.7346
+ Density = 0.9836
+ DV/DL = -54.1479
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 297.69 PRESS = 0.0
+ Etot = -15370.3360 EKtot = 3532.2432 EPtot = -18902.5791
+ BOND = 20.3521 ANGLE = 26.5540 DIHED = 24.1871
+ 1-4 NB = 15.3027 1-4 EEL = -657.0644 VDWAALS = 2662.7570
+ EELEC = -20994.6676 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.7346
+ Density = 0.9836
+ DV/DL = -54.1479
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 297.04 PRESS = 0.0
+ Etot = -15535.5730 EKtot = 3524.4941 EPtot = -19060.0671
+ BOND = 23.1776 ANGLE = 19.3875 DIHED = 29.3950
+ 1-4 NB = 16.1008 1-4 EEL = -654.3961 VDWAALS = 2681.0946
+ EELEC = -21174.8265 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.6165
+ Density = 0.9825
+ DV/DL = -54.1015
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 297.04 PRESS = 0.0
+ Etot = -15535.5730 EKtot = 3524.4941 EPtot = -19060.0671
+ BOND = 23.1776 ANGLE = 19.3875 DIHED = 29.3950
+ 1-4 NB = 16.1008 1-4 EEL = -654.3961 VDWAALS = 2681.0946
+ EELEC = -21174.8265 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.6165
+ Density = 0.9825
+ DV/DL = -54.1015
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 296.46 PRESS = 0.0
+ Etot = -15432.6666 EKtot = 3517.7007 EPtot = -18950.3673
+ BOND = 15.3015 ANGLE = 27.5559 DIHED = 18.2863
+ 1-4 NB = 11.5901 1-4 EEL = -646.1799 VDWAALS = 2639.6360
+ EELEC = -21016.5572 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60176.9136
+ Density = 0.9858
+ DV/DL = -53.7953
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 296.46 PRESS = 0.0
+ Etot = -15432.6666 EKtot = 3517.7007 EPtot = -18950.3673
+ BOND = 15.3015 ANGLE = 27.5559 DIHED = 18.2863
+ 1-4 NB = 11.5901 1-4 EEL = -646.1799 VDWAALS = 2639.6360
+ EELEC = -21016.5572 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60176.9136
+ Density = 0.9858
+ DV/DL = -53.7953
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 294.16 PRESS = 0.0
+ Etot = -15456.9328 EKtot = 3490.3127 EPtot = -18947.2456
+ BOND = 18.3047 ANGLE = 19.5427 DIHED = 26.7122
+ 1-4 NB = 17.2394 1-4 EEL = -655.6034 VDWAALS = 2841.6152
+ EELEC = -21215.0564 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.8181
+ Density = 0.9891
+ DV/DL = -51.7958
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 294.16 PRESS = 0.0
+ Etot = -15456.9328 EKtot = 3490.3127 EPtot = -18947.2456
+ BOND = 18.3047 ANGLE = 19.5427 DIHED = 26.7122
+ 1-4 NB = 17.2394 1-4 EEL = -655.6034 VDWAALS = 2841.6152
+ EELEC = -21215.0564 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.8181
+ Density = 0.9891
+ DV/DL = -51.7958
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 293.08 PRESS = 0.0
+ Etot = -15572.5257 EKtot = 3477.5125 EPtot = -19050.0381
+ BOND = 17.8585 ANGLE = 21.3853 DIHED = 23.4010
+ 1-4 NB = 13.0343 1-4 EEL = -651.4721 VDWAALS = 2828.4658
+ EELEC = -21302.7110 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.5757
+ Density = 0.9906
+ DV/DL = -53.3712
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 293.08 PRESS = 0.0
+ Etot = -15572.5257 EKtot = 3477.5125 EPtot = -19050.0381
+ BOND = 17.8585 ANGLE = 21.3853 DIHED = 23.4010
+ 1-4 NB = 13.0343 1-4 EEL = -651.4721 VDWAALS = 2828.4658
+ EELEC = -21302.7110 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.5757
+ Density = 0.9906
+ DV/DL = -53.3712
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 294.23 PRESS = 0.0
+ Etot = -15595.3468 EKtot = 3491.2368 EPtot = -19086.5836
+ BOND = 19.1166 ANGLE = 20.3477 DIHED = 18.9064
+ 1-4 NB = 16.9415 1-4 EEL = -654.2177 VDWAALS = 2907.7425
+ EELEC = -21415.4206 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59591.7801
+ Density = 0.9955
+ DV/DL = -49.0179
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 294.23 PRESS = 0.0
+ Etot = -15595.3468 EKtot = 3491.2368 EPtot = -19086.5836
+ BOND = 19.1166 ANGLE = 20.3477 DIHED = 18.9064
+ 1-4 NB = 16.9415 1-4 EEL = -654.2177 VDWAALS = 2907.7425
+ EELEC = -21415.4206 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59591.7801
+ Density = 0.9955
+ DV/DL = -49.0179
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 290.48 PRESS = 0.0
+ Etot = -15539.7070 EKtot = 3446.7339 EPtot = -18986.4409
+ BOND = 21.4075 ANGLE = 20.9068 DIHED = 24.2807
+ 1-4 NB = 14.9125 1-4 EEL = -659.8264 VDWAALS = 2736.2506
+ EELEC = -21144.3726 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.6853
+ Density = 0.9873
+ DV/DL = -56.2974
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 290.48 PRESS = 0.0
+ Etot = -15539.7070 EKtot = 3446.7339 EPtot = -18986.4409
+ BOND = 21.4075 ANGLE = 20.9068 DIHED = 24.2807
+ 1-4 NB = 14.9125 1-4 EEL = -659.8264 VDWAALS = 2736.2506
+ EELEC = -21144.3726 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.6853
+ Density = 0.9873
+ DV/DL = -56.2974
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 306.39 PRESS = 0.0
+ Etot = -15493.5439 EKtot = 3635.5083 EPtot = -19129.0523
+ BOND = 16.6146 ANGLE = 25.3227 DIHED = 27.5155
+ 1-4 NB = 14.8800 1-4 EEL = -661.2121 VDWAALS = 2866.3520
+ EELEC = -21418.5249 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59931.2740
+ Density = 0.9899
+ DV/DL = -52.0769
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 306.39 PRESS = 0.0
+ Etot = -15493.5439 EKtot = 3635.5083 EPtot = -19129.0523
+ BOND = 16.6146 ANGLE = 25.3227 DIHED = 27.5155
+ 1-4 NB = 14.8800 1-4 EEL = -661.2121 VDWAALS = 2866.3520
+ EELEC = -21418.5249 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59931.2740
+ Density = 0.9899
+ DV/DL = -52.0769
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 293.67 PRESS = 0.0
+ Etot = -15494.3896 EKtot = 3484.5789 EPtot = -18978.9684
+ BOND = 18.7097 ANGLE = 24.0892 DIHED = 22.9431
+ 1-4 NB = 17.0438 1-4 EEL = -648.3591 VDWAALS = 2684.2016
+ EELEC = -21097.5967 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60397.0452
+ Density = 0.9822
+ DV/DL = -52.6861
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 293.67 PRESS = 0.0
+ Etot = -15494.3896 EKtot = 3484.5789 EPtot = -18978.9684
+ BOND = 18.7097 ANGLE = 24.0892 DIHED = 22.9431
+ 1-4 NB = 17.0438 1-4 EEL = -648.3591 VDWAALS = 2684.2016
+ EELEC = -21097.5967 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60397.0452
+ Density = 0.9822
+ DV/DL = -52.6861
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 296.97 PRESS = 0.0
+ Etot = -15602.9525 EKtot = 3523.7351 EPtot = -19126.6876
+ BOND = 19.5808 ANGLE = 20.9847 DIHED = 33.2979
+ 1-4 NB = 12.7201 1-4 EEL = -649.3615 VDWAALS = 2801.8158
+ EELEC = -21365.7254 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60349.0746
+ Density = 0.9830
+ DV/DL = -50.9910
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 296.97 PRESS = 0.0
+ Etot = -15602.9525 EKtot = 3523.7351 EPtot = -19126.6876
+ BOND = 19.5808 ANGLE = 20.9847 DIHED = 33.2979
+ 1-4 NB = 12.7201 1-4 EEL = -649.3615 VDWAALS = 2801.8158
+ EELEC = -21365.7254 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60349.0746
+ Density = 0.9830
+ DV/DL = -50.9910
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 294.36 PRESS = 0.0
+ Etot = -15412.9352 EKtot = 3492.7832 EPtot = -18905.7184
+ BOND = 21.4793 ANGLE = 15.4100 DIHED = 29.6500
+ 1-4 NB = 17.4863 1-4 EEL = -656.2710 VDWAALS = 2746.4409
+ EELEC = -21079.9140 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60781.4471
+ Density = 0.9760
+ DV/DL = -57.2945
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 294.36 PRESS = 0.0
+ Etot = -15412.9352 EKtot = 3492.7832 EPtot = -18905.7184
+ BOND = 21.4793 ANGLE = 15.4100 DIHED = 29.6500
+ 1-4 NB = 17.4863 1-4 EEL = -656.2710 VDWAALS = 2746.4409
+ EELEC = -21079.9140 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60781.4471
+ Density = 0.9760
+ DV/DL = -57.2945
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 299.50 PRESS = 0.0
+ Etot = -15332.8621 EKtot = 3553.7271 EPtot = -18886.5892
+ BOND = 24.9994 ANGLE = 20.3696 DIHED = 17.6718
+ 1-4 NB = 14.7321 1-4 EEL = -643.2883 VDWAALS = 2792.3367
+ EELEC = -21113.4104 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59847.0437
+ Density = 0.9913
+ DV/DL = -51.5523
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 299.50 PRESS = 0.0
+ Etot = -15332.8621 EKtot = 3553.7271 EPtot = -18886.5892
+ BOND = 24.9994 ANGLE = 20.3696 DIHED = 17.6718
+ 1-4 NB = 14.7321 1-4 EEL = -643.2883 VDWAALS = 2792.3367
+ EELEC = -21113.4104 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59847.0437
+ Density = 0.9913
+ DV/DL = -51.5523
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 295.93 PRESS = 0.0
+ Etot = -15591.6217 EKtot = 3511.3291 EPtot = -19102.9508
+ BOND = 14.7623 ANGLE = 22.1430 DIHED = 19.3967
+ 1-4 NB = 14.7114 1-4 EEL = -648.3993 VDWAALS = 2798.5205
+ EELEC = -21324.0854 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60189.6827
+ Density = 0.9856
+ DV/DL = -54.8040
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 295.93 PRESS = 0.0
+ Etot = -15591.6217 EKtot = 3511.3291 EPtot = -19102.9508
+ BOND = 14.7623 ANGLE = 22.1430 DIHED = 19.3967
+ 1-4 NB = 14.7114 1-4 EEL = -648.3993 VDWAALS = 2798.5205
+ EELEC = -21324.0854 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60189.6827
+ Density = 0.9856
+ DV/DL = -54.8040
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 299.59 PRESS = 0.0
+ Etot = -15472.4258 EKtot = 3554.7727 EPtot = -19027.1985
+ BOND = 15.5125 ANGLE = 22.1266 DIHED = 25.1648
+ 1-4 NB = 17.2528 1-4 EEL = -654.5357 VDWAALS = 2765.0113
+ EELEC = -21217.7307 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.8112
+ Density = 0.9923
+ DV/DL = -52.4422
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 299.59 PRESS = 0.0
+ Etot = -15472.4258 EKtot = 3554.7727 EPtot = -19027.1985
+ BOND = 15.5125 ANGLE = 22.1266 DIHED = 25.1648
+ 1-4 NB = 17.2528 1-4 EEL = -654.5357 VDWAALS = 2765.0113
+ EELEC = -21217.7307 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59784.8112
+ Density = 0.9923
+ DV/DL = -52.4422
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 296.93 PRESS = 0.0
+ Etot = -15542.5683 EKtot = 3523.2275 EPtot = -19065.7958
+ BOND = 21.0895 ANGLE = 23.7549 DIHED = 35.2064
+ 1-4 NB = 14.6027 1-4 EEL = -649.1600 VDWAALS = 2765.7891
+ EELEC = -21277.0784 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60101.5951
+ Density = 0.9871
+ DV/DL = -52.4953
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 296.93 PRESS = 0.0
+ Etot = -15542.5683 EKtot = 3523.2275 EPtot = -19065.7958
+ BOND = 21.0895 ANGLE = 23.7549 DIHED = 35.2064
+ 1-4 NB = 14.6027 1-4 EEL = -649.1600 VDWAALS = 2765.7891
+ EELEC = -21277.0784 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60101.5951
+ Density = 0.9871
+ DV/DL = -52.4953
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 296.19 PRESS = 0.0
+ Etot = -15568.7037 EKtot = 3514.4810 EPtot = -19083.1847
+ BOND = 24.2252 ANGLE = 18.8736 DIHED = 30.5494
+ 1-4 NB = 15.4955 1-4 EEL = -650.4044 VDWAALS = 2746.0695
+ EELEC = -21267.9934 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59575.4077
+ Density = 0.9958
+ DV/DL = -49.6841
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 296.19 PRESS = 0.0
+ Etot = -15568.7037 EKtot = 3514.4810 EPtot = -19083.1847
+ BOND = 24.2252 ANGLE = 18.8736 DIHED = 30.5494
+ 1-4 NB = 15.4955 1-4 EEL = -650.4044 VDWAALS = 2746.0695
+ EELEC = -21267.9934 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59575.4077
+ Density = 0.9958
+ DV/DL = -49.6841
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 301.78 PRESS = 0.0
+ Etot = -15392.1541 EKtot = 3580.8269 EPtot = -18972.9810
+ BOND = 22.5297 ANGLE = 25.9521 DIHED = 28.1639
+ 1-4 NB = 17.4359 1-4 EEL = -663.8388 VDWAALS = 2742.0265
+ EELEC = -21145.2503 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60266.7102
+ Density = 0.9843
+ DV/DL = -55.5284
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 301.78 PRESS = 0.0
+ Etot = -15392.1538 EKtot = 3580.8271 EPtot = -18972.9810
+ BOND = 22.5297 ANGLE = 25.9521 DIHED = 28.1639
+ 1-4 NB = 17.4359 1-4 EEL = -663.8388 VDWAALS = 2742.0265
+ EELEC = -21145.2503 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60266.7102
+ Density = 0.9843
+ DV/DL = -55.5284
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 298.04 PRESS = 0.0
+ Etot = -15541.2261 EKtot = 3536.4041 EPtot = -19077.6302
+ BOND = 19.0252 ANGLE = 24.9960 DIHED = 26.5073
+ 1-4 NB = 16.3070 1-4 EEL = -655.8997 VDWAALS = 2851.4098
+ EELEC = -21359.9758 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.3337
+ Density = 0.9913
+ DV/DL = -48.7248
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 298.04 PRESS = 0.0
+ Etot = -15541.2261 EKtot = 3536.4041 EPtot = -19077.6302
+ BOND = 19.0252 ANGLE = 24.9960 DIHED = 26.5073
+ 1-4 NB = 16.3070 1-4 EEL = -655.8997 VDWAALS = 2851.4098
+ EELEC = -21359.9758 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.3337
+ Density = 0.9913
+ DV/DL = -48.7248
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 295.55 PRESS = 0.0
+ Etot = -15542.3262 EKtot = 3506.9065 EPtot = -19049.2327
+ BOND = 27.9609 ANGLE = 20.0377 DIHED = 26.9113
+ 1-4 NB = 16.0391 1-4 EEL = -656.7072 VDWAALS = 2821.2685
+ EELEC = -21304.7430 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60370.7167
+ Density = 0.9827
+ DV/DL = -49.2452
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 295.55 PRESS = 0.0
+ Etot = -15542.3262 EKtot = 3506.9065 EPtot = -19049.2327
+ BOND = 27.9609 ANGLE = 20.0377 DIHED = 26.9113
+ 1-4 NB = 16.0391 1-4 EEL = -656.7072 VDWAALS = 2821.2685
+ EELEC = -21304.7430 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60370.7167
+ Density = 0.9827
+ DV/DL = -49.2452
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 289.67 PRESS = 0.0
+ Etot = -15574.6327 EKtot = 3437.0630 EPtot = -19011.6957
+ BOND = 18.0184 ANGLE = 25.1938 DIHED = 23.5220
+ 1-4 NB = 15.3511 1-4 EEL = -653.9452 VDWAALS = 2798.9944
+ EELEC = -21238.8301 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60432.9160
+ Density = 0.9816
+ DV/DL = -56.7634
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 289.67 PRESS = 0.0
+ Etot = -15574.6327 EKtot = 3437.0630 EPtot = -19011.6957
+ BOND = 18.0184 ANGLE = 25.1938 DIHED = 23.5220
+ 1-4 NB = 15.3511 1-4 EEL = -653.9452 VDWAALS = 2798.9944
+ EELEC = -21238.8301 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60432.9160
+ Density = 0.9816
+ DV/DL = -56.7634
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 304.38 PRESS = 0.0
+ Etot = -15449.8561 EKtot = 3611.6338 EPtot = -19061.4899
+ BOND = 17.0486 ANGLE = 14.9547 DIHED = 24.1692
+ 1-4 NB = 16.5234 1-4 EEL = -653.4228 VDWAALS = 2833.0145
+ EELEC = -21313.7775 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59684.4918
+ Density = 0.9940
+ DV/DL = -52.5104
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 304.38 PRESS = 0.0
+ Etot = -15449.8561 EKtot = 3611.6338 EPtot = -19061.4899
+ BOND = 17.0486 ANGLE = 14.9547 DIHED = 24.1692
+ 1-4 NB = 16.5234 1-4 EEL = -653.4228 VDWAALS = 2833.0145
+ EELEC = -21313.7775 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59684.4918
+ Density = 0.9940
+ DV/DL = -52.5104
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 310.16 PRESS = 0.0
+ Etot = -15439.9699 EKtot = 3680.2017 EPtot = -19120.1715
+ BOND = 19.5140 ANGLE = 18.7634 DIHED = 16.0987
+ 1-4 NB = 15.4819 1-4 EEL = -647.7917 VDWAALS = 2835.3351
+ EELEC = -21377.5730 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.6948
+ Density = 0.9865
+ DV/DL = -52.5943
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 310.16 PRESS = 0.0
+ Etot = -15439.9699 EKtot = 3680.2017 EPtot = -19120.1715
+ BOND = 19.5140 ANGLE = 18.7634 DIHED = 16.0987
+ 1-4 NB = 15.4819 1-4 EEL = -647.7917 VDWAALS = 2835.3351
+ EELEC = -21377.5730 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.6948
+ Density = 0.9865
+ DV/DL = -52.5943
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 292.94 PRESS = 0.0
+ Etot = -15428.3504 EKtot = 3475.9429 EPtot = -18904.2933
+ BOND = 18.1228 ANGLE = 21.1087 DIHED = 22.5027
+ 1-4 NB = 14.8266 1-4 EEL = -656.6082 VDWAALS = 2704.6472
+ EELEC = -21028.8932 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.0030
+ Density = 0.9857
+ DV/DL = -58.0469
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 292.94 PRESS = 0.0
+ Etot = -15428.3504 EKtot = 3475.9429 EPtot = -18904.2933
+ BOND = 18.1228 ANGLE = 21.1087 DIHED = 22.5027
+ 1-4 NB = 14.8266 1-4 EEL = -656.6082 VDWAALS = 2704.6472
+ EELEC = -21028.8932 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.0030
+ Density = 0.9857
+ DV/DL = -58.0469
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 294.49 PRESS = 0.0
+ Etot = -15313.0092 EKtot = 3494.3235 EPtot = -18807.3326
+ BOND = 16.0016 ANGLE = 26.9719 DIHED = 19.1794
+ 1-4 NB = 16.4507 1-4 EEL = -656.6887 VDWAALS = 2762.6742
+ EELEC = -20991.9217 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.1990
+ Density = 0.9900
+ DV/DL = -48.7994
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 294.49 PRESS = 0.0
+ Etot = -15313.0092 EKtot = 3494.3235 EPtot = -18807.3326
+ BOND = 16.0016 ANGLE = 26.9719 DIHED = 19.1794
+ 1-4 NB = 16.4507 1-4 EEL = -656.6887 VDWAALS = 2762.6742
+ EELEC = -20991.9217 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.1990
+ Density = 0.9900
+ DV/DL = -48.7994
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 297.38 PRESS = 0.0
+ Etot = -15573.4592 EKtot = 3528.6084 EPtot = -19102.0676
+ BOND = 33.6200 ANGLE = 26.3450 DIHED = 18.4787
+ 1-4 NB = 14.8804 1-4 EEL = -660.6323 VDWAALS = 2819.0431
+ EELEC = -21353.8024 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.6439
+ Density = 0.9928
+ DV/DL = -49.0460
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 297.38 PRESS = 0.0
+ Etot = -15573.4592 EKtot = 3528.6084 EPtot = -19102.0676
+ BOND = 33.6200 ANGLE = 26.3450 DIHED = 18.4787
+ 1-4 NB = 14.8804 1-4 EEL = -660.6323 VDWAALS = 2819.0431
+ EELEC = -21353.8024 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.6439
+ Density = 0.9928
+ DV/DL = -49.0460
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 298.04 PRESS = 0.0
+ Etot = -15665.0153 EKtot = 3536.4111 EPtot = -19201.4264
+ BOND = 16.3833 ANGLE = 24.5632 DIHED = 20.9259
+ 1-4 NB = 14.6304 1-4 EEL = -649.6186 VDWAALS = 2896.6591
+ EELEC = -21524.9697 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59376.8463
+ Density = 0.9991
+ DV/DL = -60.6656
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 298.04 PRESS = 0.0
+ Etot = -15665.0153 EKtot = 3536.4111 EPtot = -19201.4264
+ BOND = 16.3833 ANGLE = 24.5632 DIHED = 20.9259
+ 1-4 NB = 14.6304 1-4 EEL = -649.6186 VDWAALS = 2896.6591
+ EELEC = -21524.9697 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59376.8463
+ Density = 0.9991
+ DV/DL = -60.6656
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 291.45 PRESS = 0.0
+ Etot = -15475.0512 EKtot = 3458.1963 EPtot = -18933.2475
+ BOND = 18.4621 ANGLE = 26.5820 DIHED = 20.9234
+ 1-4 NB = 15.8456 1-4 EEL = -659.2988 VDWAALS = 2777.4585
+ EELEC = -21133.2203 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59287.0578
+ Density = 1.0006
+ DV/DL = -52.0402
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 291.45 PRESS = 0.0
+ Etot = -15475.0512 EKtot = 3458.1963 EPtot = -18933.2475
+ BOND = 18.4621 ANGLE = 26.5820 DIHED = 20.9234
+ 1-4 NB = 15.8456 1-4 EEL = -659.2988 VDWAALS = 2777.4585
+ EELEC = -21133.2203 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59287.0578
+ Density = 1.0006
+ DV/DL = -52.0402
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 296.22 PRESS = 0.0
+ Etot = -15546.3382 EKtot = 3514.8044 EPtot = -19061.1426
+ BOND = 20.9498 ANGLE = 23.4026 DIHED = 23.4720
+ 1-4 NB = 15.5626 1-4 EEL = -653.4870 VDWAALS = 2791.1219
+ EELEC = -21282.1645 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.3661
+ Density = 0.9873
+ DV/DL = -53.6672
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 9.98 PRESS = 0.0
+ Etot = 392.9512 EKtot = 118.4703 EPtot = 284.5706
+ BOND = 3.9201 ANGLE = 3.7703 DIHED = 4.3261
+ 1-4 NB = 1.4652 1-4 EEL = 4.1966 VDWAALS = 145.8897
+ EELEC = 418.1336 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 349.1645
+ Density = 0.0057
+ DV/DL = 3.4719
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 296.22 PRESS = 0.0
+ Etot = -15546.3382 EKtot = 3514.8044 EPtot = -19061.1426
+ BOND = 20.9498 ANGLE = 23.4026 DIHED = 23.4720
+ 1-4 NB = 15.5626 1-4 EEL = -653.4870 VDWAALS = 2791.1219
+ EELEC = -21282.1645 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.3661
+ Density = 0.9873
+ DV/DL = -53.6672
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 9.98 PRESS = 0.0
+ Etot = 392.9512 EKtot = 118.4703 EPtot = 284.5706
+ BOND = 3.9201 ANGLE = 3.7703 DIHED = 4.3261
+ 1-4 NB = 1.4652 1-4 EEL = 4.1966 VDWAALS = 145.8897
+ EELEC = 418.1336 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 349.1645
+ Density = 0.0057
+ DV/DL = 3.4719
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 9.98 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -53.1319
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -53.1319
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 291.04 PRESS = 0.0
+ Etot = -15662.6547 EKtot = 3453.3418 EPtot = -19115.9965
+ BOND = 21.7113 ANGLE = 24.3866 DIHED = 20.6157
+ 1-4 NB = 14.9503 1-4 EEL = -647.3354 VDWAALS = 2786.9348
+ EELEC = -21337.2598 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59742.4578
+ Density = 0.9930
+ DV/DL = -62.1916
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 291.04 PRESS = 0.0
+ Etot = -15662.6547 EKtot = 3453.3418 EPtot = -19115.9965
+ BOND = 21.7113 ANGLE = 24.3866 DIHED = 20.6157
+ 1-4 NB = 14.9503 1-4 EEL = -647.3354 VDWAALS = 2786.9348
+ EELEC = -21337.2598 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59742.4578
+ Density = 0.9930
+ DV/DL = -62.1916
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 296.75 PRESS = 0.0
+ Etot = -15547.4902 EKtot = 3521.1187 EPtot = -19068.6088
+ BOND = 20.3458 ANGLE = 22.2409 DIHED = 26.0297
+ 1-4 NB = 17.2422 1-4 EEL = -656.6681 VDWAALS = 2776.7091
+ EELEC = -21274.5086 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.1326
+ Density = 0.9932
+ DV/DL = -49.9321
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 296.75 PRESS = 0.0
+ Etot = -15547.4902 EKtot = 3521.1187 EPtot = -19068.6088
+ BOND = 20.3458 ANGLE = 22.2409 DIHED = 26.0297
+ 1-4 NB = 17.2422 1-4 EEL = -656.6681 VDWAALS = 2776.7091
+ EELEC = -21274.5086 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.1326
+ Density = 0.9932
+ DV/DL = -49.9321
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 291.89 PRESS = 0.0
+ Etot = -15474.1558 EKtot = 3463.4199 EPtot = -18937.5757
+ BOND = 18.8563 ANGLE = 23.2030 DIHED = 24.9325
+ 1-4 NB = 15.5791 1-4 EEL = -657.5881 VDWAALS = 2778.4551
+ EELEC = -21141.0136 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59769.4996
+ Density = 0.9925
+ DV/DL = -50.5275
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 291.89 PRESS = 0.0
+ Etot = -15474.1558 EKtot = 3463.4199 EPtot = -18937.5757
+ BOND = 18.8563 ANGLE = 23.2030 DIHED = 24.9325
+ 1-4 NB = 15.5791 1-4 EEL = -657.5881 VDWAALS = 2778.4551
+ EELEC = -21141.0136 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59769.4996
+ Density = 0.9925
+ DV/DL = -50.5275
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 301.65 PRESS = 0.0
+ Etot = -15479.6852 EKtot = 3579.2329 EPtot = -19058.9181
+ BOND = 20.3598 ANGLE = 21.5182 DIHED = 28.5495
+ 1-4 NB = 13.0109 1-4 EEL = -648.9502 VDWAALS = 2797.1686
+ EELEC = -21290.5748 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59954.6911
+ Density = 0.9895
+ DV/DL = -55.7031
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 301.65 PRESS = 0.0
+ Etot = -15479.6852 EKtot = 3579.2329 EPtot = -19058.9181
+ BOND = 20.3598 ANGLE = 21.5182 DIHED = 28.5495
+ 1-4 NB = 13.0109 1-4 EEL = -648.9502 VDWAALS = 2797.1686
+ EELEC = -21290.5748 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59954.6911
+ Density = 0.9895
+ DV/DL = -55.7031
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 301.19 PRESS = 0.0
+ Etot = -15434.8102 EKtot = 3573.7192 EPtot = -19008.5295
+ BOND = 27.6982 ANGLE = 20.0943 DIHED = 20.9034
+ 1-4 NB = 15.5465 1-4 EEL = -654.0412 VDWAALS = 2864.6665
+ EELEC = -21303.3973 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60174.3735
+ Density = 0.9859
+ DV/DL = -59.7070
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 301.19 PRESS = 0.0
+ Etot = -15434.8102 EKtot = 3573.7192 EPtot = -19008.5295
+ BOND = 27.6982 ANGLE = 20.0943 DIHED = 20.9034
+ 1-4 NB = 15.5465 1-4 EEL = -654.0412 VDWAALS = 2864.6665
+ EELEC = -21303.3973 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60174.3735
+ Density = 0.9859
+ DV/DL = -59.7070
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 296.94 PRESS = 0.0
+ Etot = -15612.4798 EKtot = 3523.3176 EPtot = -19135.7974
+ BOND = 18.6864 ANGLE = 24.9057 DIHED = 20.3020
+ 1-4 NB = 12.2150 1-4 EEL = -645.6784 VDWAALS = 2899.3468
+ EELEC = -21465.5750 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60431.1735
+ Density = 0.9817
+ DV/DL = -49.2392
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 296.94 PRESS = 0.0
+ Etot = -15612.4798 EKtot = 3523.3176 EPtot = -19135.7974
+ BOND = 18.6864 ANGLE = 24.9057 DIHED = 20.3020
+ 1-4 NB = 12.2150 1-4 EEL = -645.6784 VDWAALS = 2899.3468
+ EELEC = -21465.5750 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60431.1735
+ Density = 0.9817
+ DV/DL = -49.2392
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 299.81 PRESS = 0.0
+ Etot = -15450.1147 EKtot = 3557.4451 EPtot = -19007.5598
+ BOND = 25.0026 ANGLE = 20.5490 DIHED = 21.2602
+ 1-4 NB = 15.2070 1-4 EEL = -651.5645 VDWAALS = 2846.7682
+ EELEC = -21284.7821 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.7086
+ Density = 0.9794
+ DV/DL = -53.5767
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 299.81 PRESS = 0.0
+ Etot = -15450.1147 EKtot = 3557.4451 EPtot = -19007.5598
+ BOND = 25.0026 ANGLE = 20.5490 DIHED = 21.2602
+ 1-4 NB = 15.2070 1-4 EEL = -651.5645 VDWAALS = 2846.7682
+ EELEC = -21284.7821 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.7086
+ Density = 0.9794
+ DV/DL = -53.5767
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 293.69 PRESS = 0.0
+ Etot = -15589.8378 EKtot = 3484.8088 EPtot = -19074.6467
+ BOND = 28.1716 ANGLE = 20.4484 DIHED = 22.2517
+ 1-4 NB = 14.4301 1-4 EEL = -657.2103 VDWAALS = 2706.5803
+ EELEC = -21209.3185 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.6035
+ Density = 0.9855
+ DV/DL = -51.5383
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 293.69 PRESS = 0.0
+ Etot = -15589.8378 EKtot = 3484.8088 EPtot = -19074.6467
+ BOND = 28.1716 ANGLE = 20.4484 DIHED = 22.2517
+ 1-4 NB = 14.4301 1-4 EEL = -657.2103 VDWAALS = 2706.5803
+ EELEC = -21209.3185 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.6035
+ Density = 0.9855
+ DV/DL = -51.5383
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 294.55 PRESS = 0.0
+ Etot = -15564.0365 EKtot = 3494.9783 EPtot = -19059.0148
+ BOND = 23.7400 ANGLE = 28.6082 DIHED = 22.9540
+ 1-4 NB = 15.8084 1-4 EEL = -660.7051 VDWAALS = 2843.7905
+ EELEC = -21333.2108 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60493.7992
+ Density = 0.9807
+ DV/DL = -52.7612
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 294.55 PRESS = 0.0
+ Etot = -15564.0365 EKtot = 3494.9783 EPtot = -19059.0148
+ BOND = 23.7400 ANGLE = 28.6082 DIHED = 22.9540
+ 1-4 NB = 15.8084 1-4 EEL = -660.7051 VDWAALS = 2843.7905
+ EELEC = -21333.2108 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60493.7992
+ Density = 0.9807
+ DV/DL = -52.7612
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 301.26 PRESS = 0.0
+ Etot = -15512.5059 EKtot = 3574.6250 EPtot = -19087.1309
+ BOND = 26.3083 ANGLE = 15.8738 DIHED = 19.8191
+ 1-4 NB = 14.9450 1-4 EEL = -649.3885 VDWAALS = 2829.1240
+ EELEC = -21343.8127 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60805.1229
+ Density = 0.9756
+ DV/DL = -56.6416
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 301.26 PRESS = 0.0
+ Etot = -15512.5059 EKtot = 3574.6250 EPtot = -19087.1309
+ BOND = 26.3083 ANGLE = 15.8738 DIHED = 19.8191
+ 1-4 NB = 14.9450 1-4 EEL = -649.3885 VDWAALS = 2829.1240
+ EELEC = -21343.8127 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60805.1229
+ Density = 0.9756
+ DV/DL = -56.6416
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 304.28 PRESS = 0.0
+ Etot = -15418.8407 EKtot = 3610.3955 EPtot = -19029.2362
+ BOND = 23.5486 ANGLE = 31.7467 DIHED = 22.0753
+ 1-4 NB = 15.5073 1-4 EEL = -652.6650 VDWAALS = 2766.9962
+ EELEC = -21236.4454 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.4010
+ Density = 0.9889
+ DV/DL = -51.0939
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 304.28 PRESS = 0.0
+ Etot = -15418.8407 EKtot = 3610.3955 EPtot = -19029.2362
+ BOND = 23.5486 ANGLE = 31.7467 DIHED = 22.0753
+ 1-4 NB = 15.5073 1-4 EEL = -652.6650 VDWAALS = 2766.9962
+ EELEC = -21236.4454 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59989.4010
+ Density = 0.9889
+ DV/DL = -51.0939
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 304.67 PRESS = 0.0
+ Etot = -15410.2911 EKtot = 3615.1082 EPtot = -19025.3992
+ BOND = 23.5507 ANGLE = 25.6491 DIHED = 19.7580
+ 1-4 NB = 14.6283 1-4 EEL = -648.7800 VDWAALS = 2782.7736
+ EELEC = -21242.9789 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60271.7609
+ Density = 0.9843
+ DV/DL = -52.2745
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 304.67 PRESS = 0.0
+ Etot = -15410.2911 EKtot = 3615.1082 EPtot = -19025.3992
+ BOND = 23.5507 ANGLE = 25.6491 DIHED = 19.7580
+ 1-4 NB = 14.6283 1-4 EEL = -648.7800 VDWAALS = 2782.7736
+ EELEC = -21242.9789 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60271.7609
+ Density = 0.9843
+ DV/DL = -52.2745
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 291.18 PRESS = 0.0
+ Etot = -15678.4576 EKtot = 3455.0515 EPtot = -19133.5091
+ BOND = 20.2924 ANGLE = 27.4077 DIHED = 24.1534
+ 1-4 NB = 18.7407 1-4 EEL = -664.5325 VDWAALS = 2688.8448
+ EELEC = -21248.4157 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59905.4776
+ Density = 0.9903
+ DV/DL = -50.2057
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 291.18 PRESS = 0.0
+ Etot = -15678.4574 EKtot = 3455.0518 EPtot = -19133.5091
+ BOND = 20.2924 ANGLE = 27.4077 DIHED = 24.1534
+ 1-4 NB = 18.7407 1-4 EEL = -664.5325 VDWAALS = 2688.8448
+ EELEC = -21248.4157 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59905.4776
+ Density = 0.9903
+ DV/DL = -50.2057
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 295.68 PRESS = 0.0
+ Etot = -15379.4180 EKtot = 3508.3828 EPtot = -18887.8008
+ BOND = 22.3779 ANGLE = 26.9385 DIHED = 24.0992
+ 1-4 NB = 16.7097 1-4 EEL = -657.2448 VDWAALS = 2623.6770
+ EELEC = -20944.3583 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60241.0004
+ Density = 0.9848
+ DV/DL = -47.4070
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 295.68 PRESS = 0.0
+ Etot = -15379.4180 EKtot = 3508.3828 EPtot = -18887.8008
+ BOND = 22.3779 ANGLE = 26.9385 DIHED = 24.0992
+ 1-4 NB = 16.7097 1-4 EEL = -657.2448 VDWAALS = 2623.6770
+ EELEC = -20944.3583 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60241.0004
+ Density = 0.9848
+ DV/DL = -47.4070
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 301.14 PRESS = 0.0
+ Etot = -15428.9697 EKtot = 3573.1436 EPtot = -19002.1133
+ BOND = 28.5775 ANGLE = 23.3448 DIHED = 20.5226
+ 1-4 NB = 16.6077 1-4 EEL = -650.2075 VDWAALS = 2758.7594
+ EELEC = -21199.7177 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60002.8114
+ Density = 0.9887
+ DV/DL = -55.6597
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 301.14 PRESS = 0.0
+ Etot = -15428.9697 EKtot = 3573.1436 EPtot = -19002.1133
+ BOND = 28.5775 ANGLE = 23.3448 DIHED = 20.5226
+ 1-4 NB = 16.6077 1-4 EEL = -650.2075 VDWAALS = 2758.7594
+ EELEC = -21199.7177 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60002.8114
+ Density = 0.9887
+ DV/DL = -55.6597
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 294.64 PRESS = 0.0
+ Etot = -15541.5413 EKtot = 3496.0549 EPtot = -19037.5962
+ BOND = 18.7278 ANGLE = 18.3423 DIHED = 26.0160
+ 1-4 NB = 16.7765 1-4 EEL = -655.9365 VDWAALS = 2750.5782
+ EELEC = -21212.1006 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60655.5432
+ Density = 0.9780
+ DV/DL = -61.5249
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 294.64 PRESS = 0.0
+ Etot = -15541.5413 EKtot = 3496.0549 EPtot = -19037.5962
+ BOND = 18.7278 ANGLE = 18.3423 DIHED = 26.0160
+ 1-4 NB = 16.7765 1-4 EEL = -655.9365 VDWAALS = 2750.5782
+ EELEC = -21212.1006 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60655.5432
+ Density = 0.9780
+ DV/DL = -61.5249
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 294.79 PRESS = 0.0
+ Etot = -15448.1011 EKtot = 3497.8081 EPtot = -18945.9092
+ BOND = 20.9623 ANGLE = 24.3534 DIHED = 18.4910
+ 1-4 NB = 14.2881 1-4 EEL = -652.4275 VDWAALS = 2740.6537
+ EELEC = -21112.2302 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60413.0402
+ Density = 0.9820
+ DV/DL = -52.9497
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 294.79 PRESS = 0.0
+ Etot = -15448.1011 EKtot = 3497.8081 EPtot = -18945.9092
+ BOND = 20.9623 ANGLE = 24.3534 DIHED = 18.4910
+ 1-4 NB = 14.2881 1-4 EEL = -652.4275 VDWAALS = 2740.6537
+ EELEC = -21112.2302 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60413.0402
+ Density = 0.9820
+ DV/DL = -52.9497
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 302.30 PRESS = 0.0
+ Etot = -15307.9282 EKtot = 3586.9312 EPtot = -18894.8593
+ BOND = 20.0852 ANGLE = 30.6077 DIHED = 23.3130
+ 1-4 NB = 14.7142 1-4 EEL = -650.2157 VDWAALS = 2841.9642
+ EELEC = -21175.3280 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60678.4431
+ Density = 0.9777
+ DV/DL = -53.1781
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 302.30 PRESS = 0.0
+ Etot = -15307.9282 EKtot = 3586.9312 EPtot = -18894.8593
+ BOND = 20.0852 ANGLE = 30.6077 DIHED = 23.3130
+ 1-4 NB = 14.7142 1-4 EEL = -650.2157 VDWAALS = 2841.9642
+ EELEC = -21175.3280 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60678.4431
+ Density = 0.9777
+ DV/DL = -53.1781
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 298.23 PRESS = 0.0
+ Etot = -15404.6218 EKtot = 3538.6033 EPtot = -18943.2251
+ BOND = 17.6362 ANGLE = 24.5679 DIHED = 17.8430
+ 1-4 NB = 15.0680 1-4 EEL = -648.9741 VDWAALS = 2831.7681
+ EELEC = -21201.1342 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60464.6455
+ Density = 0.9811
+ DV/DL = -54.8487
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 298.23 PRESS = 0.0
+ Etot = -15404.6218 EKtot = 3538.6033 EPtot = -18943.2251
+ BOND = 17.6362 ANGLE = 24.5679 DIHED = 17.8430
+ 1-4 NB = 15.0680 1-4 EEL = -648.9741 VDWAALS = 2831.7681
+ EELEC = -21201.1342 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60464.6455
+ Density = 0.9811
+ DV/DL = -54.8487
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 296.15 PRESS = 0.0
+ Etot = -15604.3419 EKtot = 3513.9255 EPtot = -19118.2675
+ BOND = 16.2350 ANGLE = 26.8560 DIHED = 18.0848
+ 1-4 NB = 14.4630 1-4 EEL = -649.0443 VDWAALS = 2775.8603
+ EELEC = -21320.7223 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60428.2870
+ Density = 0.9817
+ DV/DL = -56.6355
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 296.15 PRESS = 0.0
+ Etot = -15604.3419 EKtot = 3513.9255 EPtot = -19118.2675
+ BOND = 16.2350 ANGLE = 26.8560 DIHED = 18.0848
+ 1-4 NB = 14.4630 1-4 EEL = -649.0443 VDWAALS = 2775.8603
+ EELEC = -21320.7223 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60428.2870
+ Density = 0.9817
+ DV/DL = -56.6355
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 290.59 PRESS = 0.0
+ Etot = -15695.7646 EKtot = 3448.0066 EPtot = -19143.7712
+ BOND = 18.7367 ANGLE = 28.6267 DIHED = 19.2017
+ 1-4 NB = 16.3165 1-4 EEL = -653.7499 VDWAALS = 2747.5464
+ EELEC = -21320.4494 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59656.1142
+ Density = 0.9944
+ DV/DL = -48.8833
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 290.59 PRESS = 0.0
+ Etot = -15695.7646 EKtot = 3448.0066 EPtot = -19143.7712
+ BOND = 18.7367 ANGLE = 28.6267 DIHED = 19.2017
+ 1-4 NB = 16.3165 1-4 EEL = -653.7499 VDWAALS = 2747.5464
+ EELEC = -21320.4494 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59656.1142
+ Density = 0.9944
+ DV/DL = -48.8833
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 303.37 PRESS = 0.0
+ Etot = -15380.9895 EKtot = 3599.6216 EPtot = -18980.6111
+ BOND = 24.3195 ANGLE = 26.3923 DIHED = 26.5640
+ 1-4 NB = 15.8270 1-4 EEL = -653.4005 VDWAALS = 2778.6727
+ EELEC = -21198.9862 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59831.0493
+ Density = 0.9915
+ DV/DL = -57.3094
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 303.37 PRESS = 0.0
+ Etot = -15380.9895 EKtot = 3599.6216 EPtot = -18980.6111
+ BOND = 24.3195 ANGLE = 26.3923 DIHED = 26.5640
+ 1-4 NB = 15.8270 1-4 EEL = -653.4005 VDWAALS = 2778.6727
+ EELEC = -21198.9862 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59831.0493
+ Density = 0.9915
+ DV/DL = -57.3094
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 293.51 PRESS = 0.0
+ Etot = -15669.3483 EKtot = 3482.6543 EPtot = -19152.0026
+ BOND = 20.3713 ANGLE = 22.3670 DIHED = 22.1402
+ 1-4 NB = 15.6444 1-4 EEL = -646.7031 VDWAALS = 2877.2621
+ EELEC = -21463.0845 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59763.5670
+ Density = 0.9926
+ DV/DL = -54.1842
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 293.51 PRESS = 0.0
+ Etot = -15669.3483 EKtot = 3482.6543 EPtot = -19152.0026
+ BOND = 20.3713 ANGLE = 22.3670 DIHED = 22.1402
+ 1-4 NB = 15.6444 1-4 EEL = -646.7031 VDWAALS = 2877.2621
+ EELEC = -21463.0845 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59763.5670
+ Density = 0.9926
+ DV/DL = -54.1842
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 294.80 PRESS = 0.0
+ Etot = -15525.5549 EKtot = 3497.9771 EPtot = -19023.5319
+ BOND = 16.2571 ANGLE = 29.1435 DIHED = 24.9020
+ 1-4 NB = 13.7319 1-4 EEL = -646.9819 VDWAALS = 2672.5385
+ EELEC = -21133.1230 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60122.0933
+ Density = 0.9867
+ DV/DL = -57.3784
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 294.80 PRESS = 0.0
+ Etot = -15525.5549 EKtot = 3497.9771 EPtot = -19023.5319
+ BOND = 16.2571 ANGLE = 29.1435 DIHED = 24.9020
+ 1-4 NB = 13.7319 1-4 EEL = -646.9819 VDWAALS = 2672.5385
+ EELEC = -21133.1230 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60122.0933
+ Density = 0.9867
+ DV/DL = -57.3784
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 296.87 PRESS = 0.0
+ Etot = -15425.7265 EKtot = 3522.5127 EPtot = -18948.2392
+ BOND = 24.2843 ANGLE = 27.8472 DIHED = 20.0468
+ 1-4 NB = 17.4915 1-4 EEL = -656.4746 VDWAALS = 2694.0282
+ EELEC = -21075.4625 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60143.5305
+ Density = 0.9864
+ DV/DL = -50.6407
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 296.87 PRESS = 0.0
+ Etot = -15425.7265 EKtot = 3522.5127 EPtot = -18948.2392
+ BOND = 24.2843 ANGLE = 27.8472 DIHED = 20.0468
+ 1-4 NB = 17.4915 1-4 EEL = -656.4746 VDWAALS = 2694.0282
+ EELEC = -21075.4625 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60143.5305
+ Density = 0.9864
+ DV/DL = -50.6407
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 292.56 PRESS = 0.0
+ Etot = -15458.4300 EKtot = 3471.3652 EPtot = -18929.7952
+ BOND = 14.5255 ANGLE = 22.8992 DIHED = 21.5851
+ 1-4 NB = 14.8645 1-4 EEL = -650.9395 VDWAALS = 2835.7322
+ EELEC = -21188.4621 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59710.7118
+ Density = 0.9935
+ DV/DL = -58.6092
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 292.56 PRESS = 0.0
+ Etot = -15458.4297 EKtot = 3471.3655 EPtot = -18929.7952
+ BOND = 14.5255 ANGLE = 22.8992 DIHED = 21.5851
+ 1-4 NB = 14.8645 1-4 EEL = -650.9395 VDWAALS = 2835.7322
+ EELEC = -21188.4621 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59710.7118
+ Density = 0.9935
+ DV/DL = -58.6092
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 301.55 PRESS = 0.0
+ Etot = -15435.0947 EKtot = 3578.0151 EPtot = -19013.1099
+ BOND = 20.8541 ANGLE = 18.1606 DIHED = 18.2981
+ 1-4 NB = 18.4129 1-4 EEL = -658.8428 VDWAALS = 2703.2151
+ EELEC = -21133.2079 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60287.8865
+ Density = 0.9840
+ DV/DL = -52.9697
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 301.55 PRESS = 0.0
+ Etot = -15435.0947 EKtot = 3578.0151 EPtot = -19013.1099
+ BOND = 20.8541 ANGLE = 18.1606 DIHED = 18.2981
+ 1-4 NB = 18.4129 1-4 EEL = -658.8428 VDWAALS = 2703.2151
+ EELEC = -21133.2079 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60287.8865
+ Density = 0.9840
+ DV/DL = -52.9697
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 295.10 PRESS = 0.0
+ Etot = -15599.7633 EKtot = 3501.5278 EPtot = -19101.2911
+ BOND = 23.5789 ANGLE = 15.5488 DIHED = 17.4494
+ 1-4 NB = 14.4631 1-4 EEL = -651.7256 VDWAALS = 2894.6821
+ EELEC = -21415.2879 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59516.3743
+ Density = 0.9968
+ DV/DL = -53.4267
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 295.10 PRESS = 0.0
+ Etot = -15599.7633 EKtot = 3501.5278 EPtot = -19101.2911
+ BOND = 23.5789 ANGLE = 15.5488 DIHED = 17.4494
+ 1-4 NB = 14.4631 1-4 EEL = -651.7256 VDWAALS = 2894.6821
+ EELEC = -21415.2879 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59516.3743
+ Density = 0.9968
+ DV/DL = -53.4267
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 293.56 PRESS = 0.0
+ Etot = -15571.5547 EKtot = 3483.2554 EPtot = -19054.8101
+ BOND = 28.1758 ANGLE = 22.9843 DIHED = 22.1471
+ 1-4 NB = 15.8450 1-4 EEL = -649.7486 VDWAALS = 2702.3929
+ EELEC = -21196.6066 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59733.0780
+ Density = 0.9931
+ DV/DL = -57.5853
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 293.56 PRESS = 0.0
+ Etot = -15571.5547 EKtot = 3483.2554 EPtot = -19054.8101
+ BOND = 28.1758 ANGLE = 22.9843 DIHED = 22.1471
+ 1-4 NB = 15.8450 1-4 EEL = -649.7486 VDWAALS = 2702.3929
+ EELEC = -21196.6066 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59733.0780
+ Density = 0.9931
+ DV/DL = -57.5853
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 298.07 PRESS = 0.0
+ Etot = -15410.9867 EKtot = 3536.7285 EPtot = -18947.7152
+ BOND = 19.2750 ANGLE = 23.8330 DIHED = 17.6247
+ 1-4 NB = 17.1477 1-4 EEL = -653.7120 VDWAALS = 2714.1991
+ EELEC = -21086.0828 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60408.8064
+ Density = 0.9820
+ DV/DL = -56.1300
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 298.07 PRESS = 0.0
+ Etot = -15410.9867 EKtot = 3536.7285 EPtot = -18947.7152
+ BOND = 19.2750 ANGLE = 23.8330 DIHED = 17.6247
+ 1-4 NB = 17.1477 1-4 EEL = -653.7120 VDWAALS = 2714.1991
+ EELEC = -21086.0828 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60408.8064
+ Density = 0.9820
+ DV/DL = -56.1300
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 296.32 PRESS = 0.0
+ Etot = -15455.7205 EKtot = 3515.9976 EPtot = -18971.7181
+ BOND = 23.1452 ANGLE = 23.6275 DIHED = 18.6089
+ 1-4 NB = 14.8961 1-4 EEL = -652.9796 VDWAALS = 2705.3800
+ EELEC = -21104.3962 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60124.6769
+ Density = 0.9867
+ DV/DL = -50.0057
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 296.32 PRESS = 0.0
+ Etot = -15455.7205 EKtot = 3515.9976 EPtot = -18971.7181
+ BOND = 23.1452 ANGLE = 23.6275 DIHED = 18.6089
+ 1-4 NB = 14.8961 1-4 EEL = -652.9796 VDWAALS = 2705.3800
+ EELEC = -21104.3962 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60124.6769
+ Density = 0.9867
+ DV/DL = -50.0057
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 297.62 PRESS = 0.0
+ Etot = -15502.2022 EKtot = 3531.3604 EPtot = -19033.5625
+ BOND = 20.2790 ANGLE = 27.3227 DIHED = 29.1892
+ 1-4 NB = 14.0932 1-4 EEL = -652.4247 VDWAALS = 2727.5010
+ EELEC = -21199.5229 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.0616
+ Density = 0.9840
+ DV/DL = -57.3472
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 297.62 PRESS = 0.0
+ Etot = -15502.2022 EKtot = 3531.3604 EPtot = -19033.5625
+ BOND = 20.2790 ANGLE = 27.3227 DIHED = 29.1892
+ 1-4 NB = 14.0932 1-4 EEL = -652.4247 VDWAALS = 2727.5010
+ EELEC = -21199.5229 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.0616
+ Density = 0.9840
+ DV/DL = -57.3472
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 300.40 PRESS = 0.0
+ Etot = -15492.0345 EKtot = 3564.3525 EPtot = -19056.3870
+ BOND = 16.3386 ANGLE = 21.6608 DIHED = 27.7123
+ 1-4 NB = 16.5982 1-4 EEL = -659.6458 VDWAALS = 2733.0954
+ EELEC = -21212.1465 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60572.0318
+ Density = 0.9794
+ DV/DL = -52.9469
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 300.40 PRESS = 0.0
+ Etot = -15492.0345 EKtot = 3564.3525 EPtot = -19056.3870
+ BOND = 16.3386 ANGLE = 21.6608 DIHED = 27.7123
+ 1-4 NB = 16.5982 1-4 EEL = -659.6458 VDWAALS = 2733.0954
+ EELEC = -21212.1465 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60572.0318
+ Density = 0.9794
+ DV/DL = -52.9469
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 293.04 PRESS = 0.0
+ Etot = -15594.2504 EKtot = 3477.0151 EPtot = -19071.2655
+ BOND = 27.9127 ANGLE = 21.6400 DIHED = 24.6939
+ 1-4 NB = 15.1829 1-4 EEL = -651.6024 VDWAALS = 2734.3764
+ EELEC = -21243.4692 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60118.3940
+ Density = 0.9868
+ DV/DL = -50.4518
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 293.04 PRESS = 0.0
+ Etot = -15594.2504 EKtot = 3477.0151 EPtot = -19071.2655
+ BOND = 27.9127 ANGLE = 21.6400 DIHED = 24.6939
+ 1-4 NB = 15.1829 1-4 EEL = -651.6024 VDWAALS = 2734.3764
+ EELEC = -21243.4692 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60118.3940
+ Density = 0.9868
+ DV/DL = -50.4518
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 306.52 PRESS = 0.0
+ Etot = -15347.6922 EKtot = 3637.0537 EPtot = -18984.7459
+ BOND = 21.0458 ANGLE = 25.2770 DIHED = 26.9120
+ 1-4 NB = 15.1475 1-4 EEL = -658.2203 VDWAALS = 2734.0992
+ EELEC = -21149.0072 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60337.7017
+ Density = 0.9832
+ DV/DL = -50.3806
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 306.52 PRESS = 0.0
+ Etot = -15347.6922 EKtot = 3637.0537 EPtot = -18984.7459
+ BOND = 21.0458 ANGLE = 25.2770 DIHED = 26.9120
+ 1-4 NB = 15.1475 1-4 EEL = -658.2203 VDWAALS = 2734.0992
+ EELEC = -21149.0072 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60337.7017
+ Density = 0.9832
+ DV/DL = -50.3806
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 304.52 PRESS = 0.0
+ Etot = -15480.3346 EKtot = 3613.3379 EPtot = -19093.6725
+ BOND = 21.1956 ANGLE = 22.4915 DIHED = 22.0406
+ 1-4 NB = 14.9027 1-4 EEL = -652.7949 VDWAALS = 2844.6570
+ EELEC = -21366.1650 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59809.6740
+ Density = 0.9919
+ DV/DL = -60.2771
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 304.52 PRESS = 0.0
+ Etot = -15480.3346 EKtot = 3613.3379 EPtot = -19093.6725
+ BOND = 21.1956 ANGLE = 22.4915 DIHED = 22.0406
+ 1-4 NB = 14.9027 1-4 EEL = -652.7949 VDWAALS = 2844.6570
+ EELEC = -21366.1650 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59809.6740
+ Density = 0.9919
+ DV/DL = -60.2771
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 295.51 PRESS = 0.0
+ Etot = -15543.1921 EKtot = 3506.3423 EPtot = -19049.5343
+ BOND = 39.1686 ANGLE = 23.9428 DIHED = 17.6919
+ 1-4 NB = 15.7893 1-4 EEL = -658.9606 VDWAALS = 2794.1132
+ EELEC = -21281.2795 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.2296
+ Density = 0.9903
+ DV/DL = -51.1648
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 295.51 PRESS = 0.0
+ Etot = -15543.1921 EKtot = 3506.3423 EPtot = -19049.5343
+ BOND = 39.1686 ANGLE = 23.9428 DIHED = 17.6919
+ 1-4 NB = 15.7893 1-4 EEL = -658.9606 VDWAALS = 2794.1132
+ EELEC = -21281.2795 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.2296
+ Density = 0.9903
+ DV/DL = -51.1648
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 299.12 PRESS = 0.0
+ Etot = -15450.1336 EKtot = 3549.2119 EPtot = -18999.3455
+ BOND = 18.4371 ANGLE = 23.3314 DIHED = 19.0752
+ 1-4 NB = 14.5513 1-4 EEL = -649.8452 VDWAALS = 2771.3819
+ EELEC = -21196.2773 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.4928
+ Density = 0.9903
+ DV/DL = -53.6793
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 299.12 PRESS = 0.0
+ Etot = -15450.1338 EKtot = 3549.2117 EPtot = -18999.3455
+ BOND = 18.4371 ANGLE = 23.3314 DIHED = 19.0752
+ 1-4 NB = 14.5513 1-4 EEL = -649.8452 VDWAALS = 2771.3819
+ EELEC = -21196.2773 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.4928
+ Density = 0.9903
+ DV/DL = -53.6793
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 298.72 PRESS = 0.0
+ Etot = -15510.2612 EKtot = 3544.4995 EPtot = -19054.7608
+ BOND = 21.2788 ANGLE = 28.9198 DIHED = 24.3833
+ 1-4 NB = 14.6866 1-4 EEL = -654.9267 VDWAALS = 2789.4612
+ EELEC = -21278.5637 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.5829
+ Density = 0.9876
+ DV/DL = -49.1150
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 298.72 PRESS = 0.0
+ Etot = -15510.2612 EKtot = 3544.4995 EPtot = -19054.7608
+ BOND = 21.2788 ANGLE = 28.9198 DIHED = 24.3833
+ 1-4 NB = 14.6866 1-4 EEL = -654.9267 VDWAALS = 2789.4612
+ EELEC = -21278.5637 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.5829
+ Density = 0.9876
+ DV/DL = -49.1150
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 298.13 PRESS = 0.0
+ Etot = -15438.7173 EKtot = 3537.4592 EPtot = -18976.1765
+ BOND = 19.1883 ANGLE = 26.6868 DIHED = 24.4656
+ 1-4 NB = 14.2762 1-4 EEL = -652.5858 VDWAALS = 2751.0402
+ EELEC = -21159.2478 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59804.4097
+ Density = 0.9920
+ DV/DL = -53.6472
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 298.13 PRESS = 0.0
+ Etot = -15438.7173 EKtot = 3537.4592 EPtot = -18976.1765
+ BOND = 19.1883 ANGLE = 26.6868 DIHED = 24.4656
+ 1-4 NB = 14.2762 1-4 EEL = -652.5858 VDWAALS = 2751.0402
+ EELEC = -21159.2478 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59804.4097
+ Density = 0.9920
+ DV/DL = -53.6472
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 300.31 PRESS = 0.0
+ Etot = -15449.2069 EKtot = 3563.3594 EPtot = -19012.5662
+ BOND = 20.4295 ANGLE = 28.8651 DIHED = 21.9839
+ 1-4 NB = 16.1781 1-4 EEL = -656.1362 VDWAALS = 2863.9549
+ EELEC = -21307.8415 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.9813
+ Density = 0.9895
+ DV/DL = -51.6409
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 300.31 PRESS = 0.0
+ Etot = -15449.2069 EKtot = 3563.3594 EPtot = -19012.5662
+ BOND = 20.4295 ANGLE = 28.8651 DIHED = 21.9839
+ 1-4 NB = 16.1781 1-4 EEL = -656.1362 VDWAALS = 2863.9549
+ EELEC = -21307.8415 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.9813
+ Density = 0.9895
+ DV/DL = -51.6409
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 299.73 PRESS = 0.0
+ Etot = -15494.8698 EKtot = 3556.4729 EPtot = -19051.3427
+ BOND = 21.0181 ANGLE = 25.5137 DIHED = 21.8978
+ 1-4 NB = 16.8752 1-4 EEL = -655.2161 VDWAALS = 2797.1578
+ EELEC = -21278.5892 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.5971
+ Density = 0.9830
+ DV/DL = -64.4525
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 299.73 PRESS = 0.0
+ Etot = -15494.8698 EKtot = 3556.4729 EPtot = -19051.3427
+ BOND = 21.0181 ANGLE = 25.5137 DIHED = 21.8978
+ 1-4 NB = 16.8752 1-4 EEL = -655.2161 VDWAALS = 2797.1578
+ EELEC = -21278.5892 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60351.5971
+ Density = 0.9830
+ DV/DL = -64.4525
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 299.01 PRESS = 0.0
+ Etot = -15532.8002 EKtot = 3547.9165 EPtot = -19080.7167
+ BOND = 19.3346 ANGLE = 24.4380 DIHED = 27.5922
+ 1-4 NB = 16.1850 1-4 EEL = -648.0611 VDWAALS = 2900.2386
+ EELEC = -21420.4441 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.0520
+ Density = 0.9932
+ DV/DL = -51.4638
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 299.01 PRESS = 0.0
+ Etot = -15532.7997 EKtot = 3547.9170 EPtot = -19080.7167
+ BOND = 19.3346 ANGLE = 24.4380 DIHED = 27.5922
+ 1-4 NB = 16.1850 1-4 EEL = -648.0611 VDWAALS = 2900.2386
+ EELEC = -21420.4441 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.0520
+ Density = 0.9932
+ DV/DL = -51.4638
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 291.90 PRESS = 0.0
+ Etot = -15528.3293 EKtot = 3463.4968 EPtot = -18991.8261
+ BOND = 18.7366 ANGLE = 18.9724 DIHED = 28.3959
+ 1-4 NB = 14.9231 1-4 EEL = -657.4838 VDWAALS = 2764.5101
+ EELEC = -21179.8804 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60366.4210
+ Density = 0.9827
+ DV/DL = -56.0198
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 291.90 PRESS = 0.0
+ Etot = -15528.3293 EKtot = 3463.4968 EPtot = -18991.8261
+ BOND = 18.7366 ANGLE = 18.9724 DIHED = 28.3959
+ 1-4 NB = 14.9231 1-4 EEL = -657.4838 VDWAALS = 2764.5101
+ EELEC = -21179.8804 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60366.4210
+ Density = 0.9827
+ DV/DL = -56.0198
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 294.38 PRESS = 0.0
+ Etot = -15569.5882 EKtot = 3492.9600 EPtot = -19062.5482
+ BOND = 13.9688 ANGLE = 23.0175 DIHED = 22.9818
+ 1-4 NB = 16.2883 1-4 EEL = -651.3333 VDWAALS = 2866.0528
+ EELEC = -21353.5240 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.9077
+ Density = 0.9902
+ DV/DL = -54.3752
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 294.38 PRESS = 0.0
+ Etot = -15569.5882 EKtot = 3492.9600 EPtot = -19062.5482
+ BOND = 13.9688 ANGLE = 23.0175 DIHED = 22.9818
+ 1-4 NB = 16.2883 1-4 EEL = -651.3333 VDWAALS = 2866.0528
+ EELEC = -21353.5240 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.9077
+ Density = 0.9902
+ DV/DL = -54.3752
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 295.05 PRESS = 0.0
+ Etot = -15579.2001 EKtot = 3500.9668 EPtot = -19080.1669
+ BOND = 14.3612 ANGLE = 24.8377 DIHED = 18.4653
+ 1-4 NB = 14.2727 1-4 EEL = -656.1643 VDWAALS = 2865.4397
+ EELEC = -21361.3792 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.7829
+ Density = 0.9870
+ DV/DL = -55.5813
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 295.05 PRESS = 0.0
+ Etot = -15579.2001 EKtot = 3500.9668 EPtot = -19080.1669
+ BOND = 14.3612 ANGLE = 24.8377 DIHED = 18.4653
+ 1-4 NB = 14.2727 1-4 EEL = -656.1643 VDWAALS = 2865.4397
+ EELEC = -21361.3792 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.7829
+ Density = 0.9870
+ DV/DL = -55.5813
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 295.33 PRESS = 0.0
+ Etot = -15477.5933 EKtot = 3504.2742 EPtot = -18981.8675
+ BOND = 16.5143 ANGLE = 19.3850 DIHED = 24.3713
+ 1-4 NB = 16.7134 1-4 EEL = -656.3941 VDWAALS = 2711.9692
+ EELEC = -21114.4265 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.3084
+ Density = 0.9855
+ DV/DL = -44.8320
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 295.33 PRESS = 0.0
+ Etot = -15477.5933 EKtot = 3504.2742 EPtot = -18981.8675
+ BOND = 16.5143 ANGLE = 19.3850 DIHED = 24.3713
+ 1-4 NB = 16.7134 1-4 EEL = -656.3941 VDWAALS = 2711.9692
+ EELEC = -21114.4265 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.3084
+ Density = 0.9855
+ DV/DL = -44.8320
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 299.31 PRESS = 0.0
+ Etot = -15333.7354 EKtot = 3551.4729 EPtot = -18885.2083
+ BOND = 15.4970 ANGLE = 25.4586 DIHED = 22.9284
+ 1-4 NB = 14.0477 1-4 EEL = -649.9496 VDWAALS = 2693.1958
+ EELEC = -21006.3861 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60583.1035
+ Density = 0.9792
+ DV/DL = -54.8414
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 299.31 PRESS = 0.0
+ Etot = -15333.7354 EKtot = 3551.4729 EPtot = -18885.2083
+ BOND = 15.4970 ANGLE = 25.4586 DIHED = 22.9284
+ 1-4 NB = 14.0477 1-4 EEL = -649.9496 VDWAALS = 2693.1958
+ EELEC = -21006.3861 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60583.1035
+ Density = 0.9792
+ DV/DL = -54.8414
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 297.69 PRESS = 0.0
+ Etot = -15563.5779 EKtot = 3532.1921 EPtot = -19095.7701
+ BOND = 20.3254 ANGLE = 22.4714 DIHED = 20.0170
+ 1-4 NB = 17.7310 1-4 EEL = -655.2786 VDWAALS = 2822.4527
+ EELEC = -21343.4890 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.1063
+ Density = 0.9885
+ DV/DL = -51.2136
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 297.69 PRESS = 0.0
+ Etot = -15563.5779 EKtot = 3532.1921 EPtot = -19095.7701
+ BOND = 20.3254 ANGLE = 22.4714 DIHED = 20.0170
+ 1-4 NB = 17.7310 1-4 EEL = -655.2786 VDWAALS = 2822.4527
+ EELEC = -21343.4890 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.1063
+ Density = 0.9885
+ DV/DL = -51.2136
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 298.54 PRESS = 0.0
+ Etot = -15485.9712 EKtot = 3542.3687 EPtot = -19028.3399
+ BOND = 19.7084 ANGLE = 23.3707 DIHED = 29.0217
+ 1-4 NB = 15.4061 1-4 EEL = -656.5050 VDWAALS = 2869.6262
+ EELEC = -21328.9680 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.8158
+ Density = 0.9794
+ DV/DL = -52.8910
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 298.54 PRESS = 0.0
+ Etot = -15485.9712 EKtot = 3542.3687 EPtot = -19028.3399
+ BOND = 19.7084 ANGLE = 23.3707 DIHED = 29.0217
+ 1-4 NB = 15.4061 1-4 EEL = -656.5050 VDWAALS = 2869.6262
+ EELEC = -21328.9680 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.8158
+ Density = 0.9794
+ DV/DL = -52.8910
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.64 PRESS = 0.0
+ Etot = -15491.9941 EKtot = 3531.6550 EPtot = -19023.6491
+ BOND = 21.6340 ANGLE = 24.1021 DIHED = 22.4092
+ 1-4 NB = 15.6795 1-4 EEL = -653.3293 VDWAALS = 2780.3340
+ EELEC = -21234.4786 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60100.5916
+ Density = 0.9871
+ DV/DL = -53.8720
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.91 PRESS = 0.0
+ Etot = 81.3889 EKtot = 46.4035 EPtot = 65.6966
+ BOND = 4.2231 ANGLE = 3.9261 DIHED = 3.7182
+ 1-4 NB = 1.4758 1-4 EEL = 4.3232 VDWAALS = 69.2473
+ EELEC = 108.7722 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 344.4130
+ Density = 0.0056
+ DV/DL = 3.5504
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.64 PRESS = 0.0
+ Etot = -15491.9941 EKtot = 3531.6550 EPtot = -19023.6491
+ BOND = 21.6340 ANGLE = 24.1021 DIHED = 22.4092
+ 1-4 NB = 15.6795 1-4 EEL = -653.3293 VDWAALS = 2780.3340
+ EELEC = -21234.4786 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60100.5916
+ Density = 0.9871
+ DV/DL = -53.8720
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.91 PRESS = 0.0
+ Etot = 81.3889 EKtot = 46.4035 EPtot = 65.6966
+ BOND = 4.2231 ANGLE = 3.9261 DIHED = 3.7182
+ 1-4 NB = 1.4758 1-4 EEL = 4.3232 VDWAALS = 69.2473
+ EELEC = 108.7722 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 344.4130
+ Density = 0.0056
+ DV/DL = 3.5504
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.91 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -53.3331
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -53.3331
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 299.40 PRESS = 0.0
+ Etot = -15408.8121 EKtot = 3552.4937 EPtot = -18961.3057
+ BOND = 17.8534 ANGLE = 23.5435 DIHED = 27.6782
+ 1-4 NB = 19.8038 1-4 EEL = -656.6328 VDWAALS = 2735.8208
+ EELEC = -21129.3726 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60844.8320
+ Density = 0.9750
+ DV/DL = -52.7229
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 299.40 PRESS = 0.0
+ Etot = -15408.8121 EKtot = 3552.4937 EPtot = -18961.3057
+ BOND = 17.8534 ANGLE = 23.5435 DIHED = 27.6782
+ 1-4 NB = 19.8038 1-4 EEL = -656.6328 VDWAALS = 2735.8208
+ EELEC = -21129.3726 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60844.8320
+ Density = 0.9750
+ DV/DL = -52.7229
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 285.33 PRESS = 0.0
+ Etot = -15635.6158 EKtot = 3385.5405 EPtot = -19021.1563
+ BOND = 17.3419 ANGLE = 31.7789 DIHED = 16.3291
+ 1-4 NB = 16.0854 1-4 EEL = -648.5823 VDWAALS = 2761.6194
+ EELEC = -21215.7287 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60225.5413
+ Density = 0.9850
+ DV/DL = -53.7749
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 285.33 PRESS = 0.0
+ Etot = -15635.6158 EKtot = 3385.5405 EPtot = -19021.1563
+ BOND = 17.3419 ANGLE = 31.7789 DIHED = 16.3291
+ 1-4 NB = 16.0854 1-4 EEL = -648.5823 VDWAALS = 2761.6194
+ EELEC = -21215.7287 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60225.5413
+ Density = 0.9850
+ DV/DL = -53.7749
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 296.47 PRESS = 0.0
+ Etot = -15528.3435 EKtot = 3517.7461 EPtot = -19046.0896
+ BOND = 27.6614 ANGLE = 18.1823 DIHED = 23.3435
+ 1-4 NB = 14.6065 1-4 EEL = -654.7542 VDWAALS = 2877.7651
+ EELEC = -21352.8941 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.6988
+ Density = 0.9869
+ DV/DL = -50.0088
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 296.47 PRESS = 0.0
+ Etot = -15528.3435 EKtot = 3517.7461 EPtot = -19046.0896
+ BOND = 27.6614 ANGLE = 18.1823 DIHED = 23.3435
+ 1-4 NB = 14.6065 1-4 EEL = -654.7542 VDWAALS = 2877.7651
+ EELEC = -21352.8941 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.6988
+ Density = 0.9869
+ DV/DL = -50.0088
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 296.37 PRESS = 0.0
+ Etot = -15430.1808 EKtot = 3516.5679 EPtot = -18946.7486
+ BOND = 30.3029 ANGLE = 25.5688 DIHED = 19.1746
+ 1-4 NB = 16.6384 1-4 EEL = -651.2377 VDWAALS = 2765.0825
+ EELEC = -21152.2781 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60075.5214
+ Density = 0.9875
+ DV/DL = -56.9042
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 296.37 PRESS = 0.0
+ Etot = -15430.1808 EKtot = 3516.5679 EPtot = -18946.7486
+ BOND = 30.3029 ANGLE = 25.5688 DIHED = 19.1746
+ 1-4 NB = 16.6384 1-4 EEL = -651.2377 VDWAALS = 2765.0825
+ EELEC = -21152.2781 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60075.5214
+ Density = 0.9875
+ DV/DL = -56.9042
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 291.56 PRESS = 0.0
+ Etot = -15419.3790 EKtot = 3459.5173 EPtot = -18878.8964
+ BOND = 24.0377 ANGLE = 14.3732 DIHED = 25.5726
+ 1-4 NB = 15.4417 1-4 EEL = -660.5538 VDWAALS = 2824.3354
+ EELEC = -21122.1032 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60272.7337
+ Density = 0.9842
+ DV/DL = -61.6397
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 291.56 PRESS = 0.0
+ Etot = -15419.3790 EKtot = 3459.5173 EPtot = -18878.8964
+ BOND = 24.0377 ANGLE = 14.3732 DIHED = 25.5726
+ 1-4 NB = 15.4417 1-4 EEL = -660.5538 VDWAALS = 2824.3354
+ EELEC = -21122.1032 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60272.7337
+ Density = 0.9842
+ DV/DL = -61.6397
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 300.24 PRESS = 0.0
+ Etot = -15458.7057 EKtot = 3562.4998 EPtot = -19021.2055
+ BOND = 24.7184 ANGLE = 26.4035 DIHED = 19.6600
+ 1-4 NB = 14.3380 1-4 EEL = -652.2029 VDWAALS = 2827.8676
+ EELEC = -21281.9901 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.6140
+ Density = 0.9865
+ DV/DL = -47.5403
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 300.24 PRESS = 0.0
+ Etot = -15458.7057 EKtot = 3562.4998 EPtot = -19021.2055
+ BOND = 24.7184 ANGLE = 26.4035 DIHED = 19.6600
+ 1-4 NB = 14.3380 1-4 EEL = -652.2029 VDWAALS = 2827.8676
+ EELEC = -21281.9901 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.6140
+ Density = 0.9865
+ DV/DL = -47.5403
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 299.95 PRESS = 0.0
+ Etot = -15458.5219 EKtot = 3559.0588 EPtot = -19017.5807
+ BOND = 23.1775 ANGLE = 27.3134 DIHED = 17.6221
+ 1-4 NB = 13.0873 1-4 EEL = -643.3752 VDWAALS = 2767.1168
+ EELEC = -21222.5226 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.1461
+ Density = 0.9886
+ DV/DL = -46.2766
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 299.95 PRESS = 0.0
+ Etot = -15458.5219 EKtot = 3559.0588 EPtot = -19017.5807
+ BOND = 23.1775 ANGLE = 27.3134 DIHED = 17.6221
+ 1-4 NB = 13.0873 1-4 EEL = -643.3752 VDWAALS = 2767.1168
+ EELEC = -21222.5226 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.1461
+ Density = 0.9886
+ DV/DL = -46.2766
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 297.48 PRESS = 0.0
+ Etot = -15646.4587 EKtot = 3529.7285 EPtot = -19176.1872
+ BOND = 24.6445 ANGLE = 26.4060 DIHED = 23.6266
+ 1-4 NB = 13.2231 1-4 EEL = -648.2277 VDWAALS = 2864.4088
+ EELEC = -21480.2686 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59522.9500
+ Density = 0.9966
+ DV/DL = -52.7204
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 297.48 PRESS = 0.0
+ Etot = -15646.4587 EKtot = 3529.7285 EPtot = -19176.1872
+ BOND = 24.6445 ANGLE = 26.4060 DIHED = 23.6266
+ 1-4 NB = 13.2231 1-4 EEL = -648.2277 VDWAALS = 2864.4088
+ EELEC = -21480.2686 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59522.9500
+ Density = 0.9966
+ DV/DL = -52.7204
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 299.31 PRESS = 0.0
+ Etot = -15422.9088 EKtot = 3551.5205 EPtot = -18974.4293
+ BOND = 24.4219 ANGLE = 25.8001 DIHED = 34.2483
+ 1-4 NB = 16.4274 1-4 EEL = -661.7459 VDWAALS = 2832.6411
+ EELEC = -21246.2223 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59832.7314
+ Density = 0.9915
+ DV/DL = -55.8140
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 299.31 PRESS = 0.0
+ Etot = -15422.9088 EKtot = 3551.5205 EPtot = -18974.4293
+ BOND = 24.4219 ANGLE = 25.8001 DIHED = 34.2483
+ 1-4 NB = 16.4274 1-4 EEL = -661.7459 VDWAALS = 2832.6411
+ EELEC = -21246.2223 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59832.7314
+ Density = 0.9915
+ DV/DL = -55.8140
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 299.82 PRESS = 0.0
+ Etot = -15452.1300 EKtot = 3557.4724 EPtot = -19009.6024
+ BOND = 23.6608 ANGLE = 25.2031 DIHED = 15.8102
+ 1-4 NB = 14.5686 1-4 EEL = -650.2417 VDWAALS = 2832.8109
+ EELEC = -21271.4143 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59954.1408
+ Density = 0.9895
+ DV/DL = -51.8137
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 299.82 PRESS = 0.0
+ Etot = -15452.1300 EKtot = 3557.4724 EPtot = -19009.6024
+ BOND = 23.6608 ANGLE = 25.2031 DIHED = 15.8102
+ 1-4 NB = 14.5686 1-4 EEL = -650.2417 VDWAALS = 2832.8109
+ EELEC = -21271.4143 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59954.1408
+ Density = 0.9895
+ DV/DL = -51.8137
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 298.23 PRESS = 0.0
+ Etot = -15478.1064 EKtot = 3538.6184 EPtot = -19016.7248
+ BOND = 22.6794 ANGLE = 24.4506 DIHED = 25.7089
+ 1-4 NB = 16.9578 1-4 EEL = -652.4646 VDWAALS = 2855.9182
+ EELEC = -21309.9751 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59676.6894
+ Density = 0.9941
+ DV/DL = -57.4369
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 298.23 PRESS = 0.0
+ Etot = -15478.1064 EKtot = 3538.6184 EPtot = -19016.7248
+ BOND = 22.6794 ANGLE = 24.4506 DIHED = 25.7089
+ 1-4 NB = 16.9578 1-4 EEL = -652.4646 VDWAALS = 2855.9182
+ EELEC = -21309.9751 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59676.6894
+ Density = 0.9941
+ DV/DL = -57.4369
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 302.25 PRESS = 0.0
+ Etot = -15502.9944 EKtot = 3586.3611 EPtot = -19089.3555
+ BOND = 21.8171 ANGLE = 22.5775 DIHED = 16.6430
+ 1-4 NB = 14.3542 1-4 EEL = -654.7683 VDWAALS = 2686.7708
+ EELEC = -21196.7497 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59588.0684
+ Density = 0.9956
+ DV/DL = -56.5031
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 302.25 PRESS = 0.0
+ Etot = -15502.9944 EKtot = 3586.3611 EPtot = -19089.3555
+ BOND = 21.8171 ANGLE = 22.5775 DIHED = 16.6430
+ 1-4 NB = 14.3542 1-4 EEL = -654.7683 VDWAALS = 2686.7708
+ EELEC = -21196.7497 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59588.0684
+ Density = 0.9956
+ DV/DL = -56.5031
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 297.75 PRESS = 0.0
+ Etot = -15477.8882 EKtot = 3532.9048 EPtot = -19010.7929
+ BOND = 21.9354 ANGLE = 18.0128 DIHED = 22.6883
+ 1-4 NB = 17.0907 1-4 EEL = -651.8302 VDWAALS = 2842.1680
+ EELEC = -21280.8581 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.0824
+ Density = 0.9898
+ DV/DL = -59.9641
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 297.75 PRESS = 0.0
+ Etot = -15477.8882 EKtot = 3532.9048 EPtot = -19010.7929
+ BOND = 21.9354 ANGLE = 18.0128 DIHED = 22.6883
+ 1-4 NB = 17.0907 1-4 EEL = -651.8302 VDWAALS = 2842.1680
+ EELEC = -21280.8581 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.0824
+ Density = 0.9898
+ DV/DL = -59.9641
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 293.40 PRESS = 0.0
+ Etot = -15623.7368 EKtot = 3481.3433 EPtot = -19105.0801
+ BOND = 24.0863 ANGLE = 20.5474 DIHED = 18.8414
+ 1-4 NB = 14.9745 1-4 EEL = -650.8034 VDWAALS = 2797.8410
+ EELEC = -21330.5673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60223.3509
+ Density = 0.9851
+ DV/DL = -57.0481
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 293.40 PRESS = 0.0
+ Etot = -15623.7368 EKtot = 3481.3433 EPtot = -19105.0801
+ BOND = 24.0863 ANGLE = 20.5474 DIHED = 18.8414
+ 1-4 NB = 14.9745 1-4 EEL = -650.8034 VDWAALS = 2797.8410
+ EELEC = -21330.5673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60223.3509
+ Density = 0.9851
+ DV/DL = -57.0481
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 299.29 PRESS = 0.0
+ Etot = -15410.0036 EKtot = 3551.2671 EPtot = -18961.2707
+ BOND = 15.3337 ANGLE = 22.7283 DIHED = 22.1995
+ 1-4 NB = 15.1148 1-4 EEL = -648.1261 VDWAALS = 2714.5397
+ EELEC = -21103.0604 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60525.2636
+ Density = 0.9801
+ DV/DL = -51.7640
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 299.29 PRESS = 0.0
+ Etot = -15410.0036 EKtot = 3551.2671 EPtot = -18961.2707
+ BOND = 15.3337 ANGLE = 22.7283 DIHED = 22.1995
+ 1-4 NB = 15.1148 1-4 EEL = -648.1261 VDWAALS = 2714.5397
+ EELEC = -21103.0604 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60525.2636
+ Density = 0.9801
+ DV/DL = -51.7640
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 297.99 PRESS = 0.0
+ Etot = -15429.5738 EKtot = 3535.8218 EPtot = -18965.3956
+ BOND = 17.1530 ANGLE = 27.1239 DIHED = 17.9798
+ 1-4 NB = 13.6524 1-4 EEL = -652.9680 VDWAALS = 2797.0976
+ EELEC = -21185.4341 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.7976
+ Density = 0.9867
+ DV/DL = -54.9325
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 297.99 PRESS = 0.0
+ Etot = -15429.5738 EKtot = 3535.8218 EPtot = -18965.3956
+ BOND = 17.1530 ANGLE = 27.1239 DIHED = 17.9798
+ 1-4 NB = 13.6524 1-4 EEL = -652.9680 VDWAALS = 2797.0976
+ EELEC = -21185.4341 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.7976
+ Density = 0.9867
+ DV/DL = -54.9325
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 292.48 PRESS = 0.0
+ Etot = -15571.8711 EKtot = 3470.3711 EPtot = -19042.2422
+ BOND = 18.7648 ANGLE = 23.1456 DIHED = 21.7025
+ 1-4 NB = 19.1829 1-4 EEL = -654.3443 VDWAALS = 2683.2081
+ EELEC = -21153.9017 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59941.0097
+ Density = 0.9897
+ DV/DL = -52.4820
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 292.48 PRESS = 0.0
+ Etot = -15571.8708 EKtot = 3470.3713 EPtot = -19042.2422
+ BOND = 18.7648 ANGLE = 23.1456 DIHED = 21.7025
+ 1-4 NB = 19.1829 1-4 EEL = -654.3443 VDWAALS = 2683.2081
+ EELEC = -21153.9017 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59941.0097
+ Density = 0.9897
+ DV/DL = -52.4820
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 299.08 PRESS = 0.0
+ Etot = -15554.6688 EKtot = 3548.7612 EPtot = -19103.4300
+ BOND = 27.0894 ANGLE = 27.4187 DIHED = 24.5066
+ 1-4 NB = 14.2932 1-4 EEL = -644.9829 VDWAALS = 2791.4849
+ EELEC = -21343.2399 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59533.9648
+ Density = 0.9965
+ DV/DL = -51.2087
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 299.08 PRESS = 0.0
+ Etot = -15554.6688 EKtot = 3548.7612 EPtot = -19103.4300
+ BOND = 27.0894 ANGLE = 27.4187 DIHED = 24.5066
+ 1-4 NB = 14.2932 1-4 EEL = -644.9829 VDWAALS = 2791.4849
+ EELEC = -21343.2399 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59533.9648
+ Density = 0.9965
+ DV/DL = -51.2087
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 297.21 PRESS = 0.0
+ Etot = -15487.1608 EKtot = 3526.5901 EPtot = -19013.7509
+ BOND = 14.6592 ANGLE = 27.9905 DIHED = 28.2787
+ 1-4 NB = 13.0470 1-4 EEL = -649.4630 VDWAALS = 2722.5038
+ EELEC = -21170.7670 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59312.2636
+ Density = 1.0002
+ DV/DL = -51.8665
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 297.21 PRESS = 0.0
+ Etot = -15487.1608 EKtot = 3526.5901 EPtot = -19013.7509
+ BOND = 14.6592 ANGLE = 27.9905 DIHED = 28.2787
+ 1-4 NB = 13.0470 1-4 EEL = -649.4630 VDWAALS = 2722.5038
+ EELEC = -21170.7670 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59312.2636
+ Density = 1.0002
+ DV/DL = -51.8665
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 298.59 PRESS = 0.0
+ Etot = -15624.0175 EKtot = 3542.9583 EPtot = -19166.9758
+ BOND = 15.8526 ANGLE = 21.3988 DIHED = 28.7085
+ 1-4 NB = 14.8487 1-4 EEL = -653.5084 VDWAALS = 2780.9250
+ EELEC = -21375.2011 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59378.5992
+ Density = 0.9991
+ DV/DL = -52.1059
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 298.59 PRESS = 0.0
+ Etot = -15624.0175 EKtot = 3542.9583 EPtot = -19166.9758
+ BOND = 15.8526 ANGLE = 21.3988 DIHED = 28.7085
+ 1-4 NB = 14.8487 1-4 EEL = -653.5084 VDWAALS = 2780.9250
+ EELEC = -21375.2011 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59378.5992
+ Density = 0.9991
+ DV/DL = -52.1059
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 294.79 PRESS = 0.0
+ Etot = -15593.8143 EKtot = 3497.8289 EPtot = -19091.6431
+ BOND = 23.6147 ANGLE = 27.2535 DIHED = 26.5776
+ 1-4 NB = 13.9493 1-4 EEL = -652.4172 VDWAALS = 2783.6291
+ EELEC = -21314.2502 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59578.5105
+ Density = 0.9957
+ DV/DL = -51.7159
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 294.79 PRESS = 0.0
+ Etot = -15593.8143 EKtot = 3497.8289 EPtot = -19091.6431
+ BOND = 23.6147 ANGLE = 27.2535 DIHED = 26.5776
+ 1-4 NB = 13.9493 1-4 EEL = -652.4172 VDWAALS = 2783.6291
+ EELEC = -21314.2502 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59578.5105
+ Density = 0.9957
+ DV/DL = -51.7159
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 292.79 PRESS = 0.0
+ Etot = -15631.8815 EKtot = 3474.1365 EPtot = -19106.0179
+ BOND = 19.1643 ANGLE = 25.6473 DIHED = 24.2261
+ 1-4 NB = 14.9829 1-4 EEL = -645.7194 VDWAALS = 2875.5857
+ EELEC = -21419.9050 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59402.4704
+ Density = 0.9987
+ DV/DL = -52.1373
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 292.79 PRESS = 0.0
+ Etot = -15631.8815 EKtot = 3474.1365 EPtot = -19106.0179
+ BOND = 19.1643 ANGLE = 25.6473 DIHED = 24.2261
+ 1-4 NB = 14.9829 1-4 EEL = -645.7194 VDWAALS = 2875.5857
+ EELEC = -21419.9050 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59402.4704
+ Density = 0.9987
+ DV/DL = -52.1373
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 296.91 PRESS = 0.0
+ Etot = -15665.4490 EKtot = 3523.0386 EPtot = -19188.4876
+ BOND = 18.9234 ANGLE = 23.9948 DIHED = 28.6529
+ 1-4 NB = 16.2269 1-4 EEL = -655.8407 VDWAALS = 2899.9795
+ EELEC = -21520.4243 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59007.5677
+ Density = 1.0054
+ DV/DL = -52.4792
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 296.91 PRESS = 0.0
+ Etot = -15665.4490 EKtot = 3523.0386 EPtot = -19188.4876
+ BOND = 18.9234 ANGLE = 23.9948 DIHED = 28.6529
+ 1-4 NB = 16.2269 1-4 EEL = -655.8407 VDWAALS = 2899.9795
+ EELEC = -21520.4243 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59007.5677
+ Density = 1.0054
+ DV/DL = -52.4792
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 297.55 PRESS = 0.0
+ Etot = -15512.9971 EKtot = 3530.5454 EPtot = -19043.5425
+ BOND = 19.8821 ANGLE = 27.5654 DIHED = 21.8530
+ 1-4 NB = 14.7401 1-4 EEL = -657.5202 VDWAALS = 2846.3286
+ EELEC = -21316.3915 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59222.5503
+ Density = 1.0017
+ DV/DL = -54.7102
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 297.55 PRESS = 0.0
+ Etot = -15512.9971 EKtot = 3530.5454 EPtot = -19043.5425
+ BOND = 19.8821 ANGLE = 27.5654 DIHED = 21.8530
+ 1-4 NB = 14.7401 1-4 EEL = -657.5202 VDWAALS = 2846.3286
+ EELEC = -21316.3915 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59222.5503
+ Density = 1.0017
+ DV/DL = -54.7102
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 297.34 PRESS = 0.0
+ Etot = -15473.5744 EKtot = 3528.1306 EPtot = -19001.7050
+ BOND = 16.0967 ANGLE = 25.1447 DIHED = 18.2885
+ 1-4 NB = 16.1597 1-4 EEL = -650.4661 VDWAALS = 2690.0113
+ EELEC = -21116.9399 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.0193
+ Density = 0.9875
+ DV/DL = -54.2766
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 297.34 PRESS = 0.0
+ Etot = -15473.5744 EKtot = 3528.1306 EPtot = -19001.7050
+ BOND = 16.0967 ANGLE = 25.1447 DIHED = 18.2885
+ 1-4 NB = 16.1597 1-4 EEL = -650.4661 VDWAALS = 2690.0113
+ EELEC = -21116.9399 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.0193
+ Density = 0.9875
+ DV/DL = -54.2766
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 305.46 PRESS = 0.0
+ Etot = -15396.1644 EKtot = 3624.4692 EPtot = -19020.6337
+ BOND = 23.1908 ANGLE = 32.3465 DIHED = 21.9298
+ 1-4 NB = 15.4417 1-4 EEL = -654.9990 VDWAALS = 2729.3458
+ EELEC = -21187.8893 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60665.7481
+ Density = 0.9779
+ DV/DL = -55.2798
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 305.46 PRESS = 0.0
+ Etot = -15396.1644 EKtot = 3624.4692 EPtot = -19020.6337
+ BOND = 23.1908 ANGLE = 32.3465 DIHED = 21.9298
+ 1-4 NB = 15.4417 1-4 EEL = -654.9990 VDWAALS = 2729.3458
+ EELEC = -21187.8893 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60665.7481
+ Density = 0.9779
+ DV/DL = -55.2798
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 297.72 PRESS = 0.0
+ Etot = -15560.4243 EKtot = 3532.5657 EPtot = -19092.9900
+ BOND = 23.3111 ANGLE = 28.1584 DIHED = 27.6311
+ 1-4 NB = 15.3365 1-4 EEL = -646.9848 VDWAALS = 2676.2070
+ EELEC = -21216.6493 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60649.6757
+ Density = 0.9781
+ DV/DL = -52.6624
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 297.72 PRESS = 0.0
+ Etot = -15560.4243 EKtot = 3532.5657 EPtot = -19092.9900
+ BOND = 23.3111 ANGLE = 28.1584 DIHED = 27.6311
+ 1-4 NB = 15.3365 1-4 EEL = -646.9848 VDWAALS = 2676.2070
+ EELEC = -21216.6493 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60649.6757
+ Density = 0.9781
+ DV/DL = -52.6624
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 294.82 PRESS = 0.0
+ Etot = -15510.3966 EKtot = 3498.2139 EPtot = -19008.6104
+ BOND = 14.3050 ANGLE = 24.2102 DIHED = 25.7692
+ 1-4 NB = 16.5151 1-4 EEL = -652.0969 VDWAALS = 2773.7264
+ EELEC = -21211.0394 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60618.8221
+ Density = 0.9786
+ DV/DL = -46.6817
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 294.82 PRESS = 0.0
+ Etot = -15510.3966 EKtot = 3498.2139 EPtot = -19008.6104
+ BOND = 14.3050 ANGLE = 24.2102 DIHED = 25.7692
+ 1-4 NB = 16.5151 1-4 EEL = -652.0969 VDWAALS = 2773.7264
+ EELEC = -21211.0394 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60618.8221
+ Density = 0.9786
+ DV/DL = -46.6817
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 304.88 PRESS = 0.0
+ Etot = -15302.4758 EKtot = 3617.6079 EPtot = -18920.0837
+ BOND = 21.0047 ANGLE = 34.9135 DIHED = 23.0640
+ 1-4 NB = 17.1973 1-4 EEL = -655.3648 VDWAALS = 2733.9799
+ EELEC = -21094.8783 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60305.5753
+ Density = 0.9837
+ DV/DL = -53.2059
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 304.88 PRESS = 0.0
+ Etot = -15302.4758 EKtot = 3617.6079 EPtot = -18920.0837
+ BOND = 21.0047 ANGLE = 34.9135 DIHED = 23.0640
+ 1-4 NB = 17.1973 1-4 EEL = -655.3648 VDWAALS = 2733.9799
+ EELEC = -21094.8783 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60305.5753
+ Density = 0.9837
+ DV/DL = -53.2059
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 299.15 PRESS = 0.0
+ Etot = -15552.0198 EKtot = 3549.5618 EPtot = -19101.5816
+ BOND = 18.7933 ANGLE = 22.2873 DIHED = 20.4211
+ 1-4 NB = 16.3840 1-4 EEL = -652.2892 VDWAALS = 2781.7920
+ EELEC = -21308.9700 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60393.6497
+ Density = 0.9823
+ DV/DL = -55.2942
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 299.15 PRESS = 0.0
+ Etot = -15552.0198 EKtot = 3549.5618 EPtot = -19101.5816
+ BOND = 18.7933 ANGLE = 22.2873 DIHED = 20.4211
+ 1-4 NB = 16.3840 1-4 EEL = -652.2892 VDWAALS = 2781.7920
+ EELEC = -21308.9700 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60393.6497
+ Density = 0.9823
+ DV/DL = -55.2942
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 302.12 PRESS = 0.0
+ Etot = -15537.3430 EKtot = 3584.7554 EPtot = -19122.0984
+ BOND = 19.8919 ANGLE = 21.8586 DIHED = 25.5568
+ 1-4 NB = 15.5788 1-4 EEL = -650.8760 VDWAALS = 2878.1267
+ EELEC = -21432.2352 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.1875
+ Density = 0.9854
+ DV/DL = -55.9572
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 302.12 PRESS = 0.0
+ Etot = -15537.3430 EKtot = 3584.7554 EPtot = -19122.0984
+ BOND = 19.8919 ANGLE = 21.8586 DIHED = 25.5568
+ 1-4 NB = 15.5788 1-4 EEL = -650.8760 VDWAALS = 2878.1267
+ EELEC = -21432.2352 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.1875
+ Density = 0.9854
+ DV/DL = -55.9572
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 297.77 PRESS = 0.0
+ Etot = -15514.1521 EKtot = 3533.1902 EPtot = -19047.3423
+ BOND = 25.2695 ANGLE = 28.7308 DIHED = 23.0166
+ 1-4 NB = 15.6258 1-4 EEL = -652.2681 VDWAALS = 2684.9219
+ EELEC = -21172.6386 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.5772
+ Density = 0.9865
+ DV/DL = -60.0669
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 297.77 PRESS = 0.0
+ Etot = -15514.1521 EKtot = 3533.1902 EPtot = -19047.3423
+ BOND = 25.2695 ANGLE = 28.7308 DIHED = 23.0166
+ 1-4 NB = 15.6258 1-4 EEL = -652.2681 VDWAALS = 2684.9219
+ EELEC = -21172.6386 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.5772
+ Density = 0.9865
+ DV/DL = -60.0669
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 297.97 PRESS = 0.0
+ Etot = -15560.8406 EKtot = 3535.6165 EPtot = -19096.4571
+ BOND = 19.3255 ANGLE = 21.7075 DIHED = 21.0461
+ 1-4 NB = 14.6987 1-4 EEL = -653.5270 VDWAALS = 2667.3830
+ EELEC = -21187.0909 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59452.9191
+ Density = 0.9978
+ DV/DL = -53.0847
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 297.97 PRESS = 0.0
+ Etot = -15560.8406 EKtot = 3535.6165 EPtot = -19096.4571
+ BOND = 19.3255 ANGLE = 21.7075 DIHED = 21.0461
+ 1-4 NB = 14.6987 1-4 EEL = -653.5270 VDWAALS = 2667.3830
+ EELEC = -21187.0909 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59452.9191
+ Density = 0.9978
+ DV/DL = -53.0847
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 294.64 PRESS = 0.0
+ Etot = -15526.2111 EKtot = 3496.0664 EPtot = -19022.2775
+ BOND = 24.4250 ANGLE = 21.8038 DIHED = 23.3887
+ 1-4 NB = 13.8604 1-4 EEL = -649.2070 VDWAALS = 2848.8663
+ EELEC = -21305.4147 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59485.5082
+ Density = 0.9973
+ DV/DL = -55.2385
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 294.64 PRESS = 0.0
+ Etot = -15526.2111 EKtot = 3496.0664 EPtot = -19022.2775
+ BOND = 24.4250 ANGLE = 21.8038 DIHED = 23.3887
+ 1-4 NB = 13.8604 1-4 EEL = -649.2070 VDWAALS = 2848.8663
+ EELEC = -21305.4147 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59485.5082
+ Density = 0.9973
+ DV/DL = -55.2385
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 295.71 PRESS = 0.0
+ Etot = -15507.4608 EKtot = 3508.7437 EPtot = -19016.2045
+ BOND = 20.1315 ANGLE = 30.0694 DIHED = 18.8924
+ 1-4 NB = 16.8400 1-4 EEL = -661.1086 VDWAALS = 2716.3997
+ EELEC = -21157.4288 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.5285
+ Density = 0.9848
+ DV/DL = -56.2529
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 295.71 PRESS = 0.0
+ Etot = -15507.4608 EKtot = 3508.7437 EPtot = -19016.2045
+ BOND = 20.1315 ANGLE = 30.0694 DIHED = 18.8924
+ 1-4 NB = 16.8400 1-4 EEL = -661.1086 VDWAALS = 2716.3997
+ EELEC = -21157.4288 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.5285
+ Density = 0.9848
+ DV/DL = -56.2529
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 306.54 PRESS = 0.0
+ Etot = -15446.5914 EKtot = 3637.2520 EPtot = -19083.8433
+ BOND = 13.3653 ANGLE = 23.2032 DIHED = 25.0567
+ 1-4 NB = 16.2633 1-4 EEL = -648.9629 VDWAALS = 2760.8521
+ EELEC = -21273.6211 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.2887
+ Density = 0.9817
+ DV/DL = -56.5948
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 306.54 PRESS = 0.0
+ Etot = -15446.5914 EKtot = 3637.2520 EPtot = -19083.8433
+ BOND = 13.3653 ANGLE = 23.2032 DIHED = 25.0567
+ 1-4 NB = 16.2633 1-4 EEL = -648.9629 VDWAALS = 2760.8521
+ EELEC = -21273.6211 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.2887
+ Density = 0.9817
+ DV/DL = -56.5948
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 302.99 PRESS = 0.0
+ Etot = -15392.8296 EKtot = 3595.1106 EPtot = -18987.9402
+ BOND = 24.8754 ANGLE = 24.0392 DIHED = 16.5923
+ 1-4 NB = 13.8394 1-4 EEL = -645.9051 VDWAALS = 2825.4882
+ EELEC = -21246.8696 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60277.4600
+ Density = 0.9842
+ DV/DL = -58.7097
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 302.99 PRESS = 0.0
+ Etot = -15392.8296 EKtot = 3595.1106 EPtot = -18987.9402
+ BOND = 24.8754 ANGLE = 24.0392 DIHED = 16.5923
+ 1-4 NB = 13.8394 1-4 EEL = -645.9051 VDWAALS = 2825.4882
+ EELEC = -21246.8696 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60277.4600
+ Density = 0.9842
+ DV/DL = -58.7097
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 296.10 PRESS = 0.0
+ Etot = -15588.6310 EKtot = 3513.4102 EPtot = -19102.0411
+ BOND = 25.9643 ANGLE = 24.1526 DIHED = 21.5115
+ 1-4 NB = 18.2226 1-4 EEL = -660.4189 VDWAALS = 2827.8680
+ EELEC = -21359.3413 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.6048
+ Density = 0.9886
+ DV/DL = -51.3096
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 296.10 PRESS = 0.0
+ Etot = -15588.6310 EKtot = 3513.4102 EPtot = -19102.0411
+ BOND = 25.9643 ANGLE = 24.1526 DIHED = 21.5115
+ 1-4 NB = 18.2226 1-4 EEL = -660.4189 VDWAALS = 2827.8680
+ EELEC = -21359.3413 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.6048
+ Density = 0.9886
+ DV/DL = -51.3096
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 296.83 PRESS = 0.0
+ Etot = -15603.9780 EKtot = 3522.0391 EPtot = -19126.0171
+ BOND = 17.5677 ANGLE = 19.9878 DIHED = 21.0291
+ 1-4 NB = 16.4631 1-4 EEL = -647.5539 VDWAALS = 2715.8680
+ EELEC = -21269.3789 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.1404
+ Density = 0.9831
+ DV/DL = -57.5311
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 296.83 PRESS = 0.0
+ Etot = -15603.9780 EKtot = 3522.0391 EPtot = -19126.0171
+ BOND = 17.5677 ANGLE = 19.9878 DIHED = 21.0291
+ 1-4 NB = 16.4631 1-4 EEL = -647.5539 VDWAALS = 2715.8680
+ EELEC = -21269.3789 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.1404
+ Density = 0.9831
+ DV/DL = -57.5311
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 296.32 PRESS = 0.0
+ Etot = -15587.0562 EKtot = 3516.0085 EPtot = -19103.0647
+ BOND = 21.2044 ANGLE = 23.0261 DIHED = 18.0810
+ 1-4 NB = 17.8950 1-4 EEL = -655.0981 VDWAALS = 2927.8726
+ EELEC = -21456.0457 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59655.4365
+ Density = 0.9944
+ DV/DL = -60.2753
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 296.32 PRESS = 0.0
+ Etot = -15587.0562 EKtot = 3516.0085 EPtot = -19103.0647
+ BOND = 21.2044 ANGLE = 23.0261 DIHED = 18.0810
+ 1-4 NB = 17.8950 1-4 EEL = -655.0981 VDWAALS = 2927.8726
+ EELEC = -21456.0457 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59655.4365
+ Density = 0.9944
+ DV/DL = -60.2753
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 302.16 PRESS = 0.0
+ Etot = -15397.9495 EKtot = 3585.2278 EPtot = -18983.1773
+ BOND = 17.3847 ANGLE = 20.2086 DIHED = 23.0225
+ 1-4 NB = 15.9548 1-4 EEL = -650.7104 VDWAALS = 2694.0487
+ EELEC = -21103.0862 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60277.3667
+ Density = 0.9842
+ DV/DL = -51.9932
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 302.16 PRESS = 0.0
+ Etot = -15397.9495 EKtot = 3585.2278 EPtot = -18983.1773
+ BOND = 17.3847 ANGLE = 20.2086 DIHED = 23.0225
+ 1-4 NB = 15.9548 1-4 EEL = -650.7104 VDWAALS = 2694.0487
+ EELEC = -21103.0862 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60277.3667
+ Density = 0.9842
+ DV/DL = -51.9932
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 300.13 PRESS = 0.0
+ Etot = -15377.1839 EKtot = 3561.1892 EPtot = -18938.3731
+ BOND = 17.9655 ANGLE = 33.9530 DIHED = 17.3071
+ 1-4 NB = 14.0763 1-4 EEL = -649.3974 VDWAALS = 2775.2460
+ EELEC = -21147.5235 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60766.5183
+ Density = 0.9763
+ DV/DL = -54.8600
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 300.13 PRESS = 0.0
+ Etot = -15377.1839 EKtot = 3561.1892 EPtot = -18938.3731
+ BOND = 17.9655 ANGLE = 33.9530 DIHED = 17.3071
+ 1-4 NB = 14.0763 1-4 EEL = -649.3974 VDWAALS = 2775.2460
+ EELEC = -21147.5235 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60766.5183
+ Density = 0.9763
+ DV/DL = -54.8600
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 298.52 PRESS = 0.0
+ Etot = -15517.0121 EKtot = 3542.1484 EPtot = -19059.1605
+ BOND = 20.2550 ANGLE = 21.9121 DIHED = 19.6817
+ 1-4 NB = 15.6533 1-4 EEL = -652.9103 VDWAALS = 2697.9707
+ EELEC = -21181.7231 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60646.5763
+ Density = 0.9782
+ DV/DL = -55.9348
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 298.52 PRESS = 0.0
+ Etot = -15517.0121 EKtot = 3542.1484 EPtot = -19059.1605
+ BOND = 20.2550 ANGLE = 21.9121 DIHED = 19.6817
+ 1-4 NB = 15.6533 1-4 EEL = -652.9103 VDWAALS = 2697.9707
+ EELEC = -21181.7231 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60646.5763
+ Density = 0.9782
+ DV/DL = -55.9348
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 296.95 PRESS = 0.0
+ Etot = -15462.0479 EKtot = 3523.4641 EPtot = -18985.5120
+ BOND = 20.9779 ANGLE = 23.5535 DIHED = 31.3960
+ 1-4 NB = 16.4498 1-4 EEL = -658.4726 VDWAALS = 2772.1228
+ EELEC = -21191.5393 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.2012
+ Density = 0.9886
+ DV/DL = -58.0386
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 296.95 PRESS = 0.0
+ Etot = -15462.0479 EKtot = 3523.4641 EPtot = -18985.5120
+ BOND = 20.9779 ANGLE = 23.5535 DIHED = 31.3960
+ 1-4 NB = 16.4498 1-4 EEL = -658.4726 VDWAALS = 2772.1228
+ EELEC = -21191.5393 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.2012
+ Density = 0.9886
+ DV/DL = -58.0386
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 301.98 PRESS = 0.0
+ Etot = -15380.9017 EKtot = 3583.1533 EPtot = -18964.0550
+ BOND = 16.9134 ANGLE = 25.3859 DIHED = 24.0774
+ 1-4 NB = 13.0427 1-4 EEL = -654.7195 VDWAALS = 2690.9209
+ EELEC = -21079.6758 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.7746
+ Density = 0.9888
+ DV/DL = -49.8186
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 301.98 PRESS = 0.0
+ Etot = -15380.9017 EKtot = 3583.1533 EPtot = -18964.0550
+ BOND = 16.9134 ANGLE = 25.3859 DIHED = 24.0774
+ 1-4 NB = 13.0427 1-4 EEL = -654.7195 VDWAALS = 2690.9209
+ EELEC = -21079.6758 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.7746
+ Density = 0.9888
+ DV/DL = -49.8186
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 297.75 PRESS = 0.0
+ Etot = -15445.3452 EKtot = 3532.9102 EPtot = -18978.2553
+ BOND = 22.4595 ANGLE = 20.7025 DIHED = 23.6869
+ 1-4 NB = 15.5897 1-4 EEL = -660.7976 VDWAALS = 2659.8200
+ EELEC = -21059.7164 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.6638
+ Density = 0.9871
+ DV/DL = -53.7005
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 297.75 PRESS = 0.0
+ Etot = -15445.3452 EKtot = 3532.9102 EPtot = -18978.2553
+ BOND = 22.4595 ANGLE = 20.7025 DIHED = 23.6869
+ 1-4 NB = 15.5897 1-4 EEL = -660.7976 VDWAALS = 2659.8200
+ EELEC = -21059.7164 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.6638
+ Density = 0.9871
+ DV/DL = -53.7005
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 301.10 PRESS = 0.0
+ Etot = -15508.1537 EKtot = 3572.7073 EPtot = -19080.8610
+ BOND = 27.7490 ANGLE = 23.5981 DIHED = 22.6567
+ 1-4 NB = 15.0752 1-4 EEL = -656.6547 VDWAALS = 2685.5158
+ EELEC = -21198.8011 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60495.0696
+ Density = 0.9806
+ DV/DL = -56.0238
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 301.10 PRESS = 0.0
+ Etot = -15508.1537 EKtot = 3572.7073 EPtot = -19080.8610
+ BOND = 27.7490 ANGLE = 23.5981 DIHED = 22.6567
+ 1-4 NB = 15.0752 1-4 EEL = -656.6547 VDWAALS = 2685.5158
+ EELEC = -21198.8011 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60495.0696
+ Density = 0.9806
+ DV/DL = -56.0238
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 293.87 PRESS = 0.0
+ Etot = -15498.0543 EKtot = 3486.8911 EPtot = -18984.9454
+ BOND = 29.3909 ANGLE = 34.5055 DIHED = 26.2431
+ 1-4 NB = 16.2368 1-4 EEL = -649.4005 VDWAALS = 2854.0519
+ EELEC = -21295.9731 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60538.5915
+ Density = 0.9799
+ DV/DL = -51.1675
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 293.87 PRESS = 0.0
+ Etot = -15498.0543 EKtot = 3486.8911 EPtot = -18984.9454
+ BOND = 29.3909 ANGLE = 34.5055 DIHED = 26.2431
+ 1-4 NB = 16.2368 1-4 EEL = -649.4005 VDWAALS = 2854.0519
+ EELEC = -21295.9731 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60538.5915
+ Density = 0.9799
+ DV/DL = -51.1675
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 301.59 PRESS = 0.0
+ Etot = -15461.2998 EKtot = 3578.5452 EPtot = -19039.8449
+ BOND = 21.6747 ANGLE = 22.3705 DIHED = 19.0072
+ 1-4 NB = 18.8484 1-4 EEL = -656.8735 VDWAALS = 2731.9376
+ EELEC = -21196.8099 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60006.7134
+ Density = 0.9886
+ DV/DL = -46.6852
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 301.59 PRESS = 0.0
+ Etot = -15461.2998 EKtot = 3578.5452 EPtot = -19039.8449
+ BOND = 21.6747 ANGLE = 22.3705 DIHED = 19.0072
+ 1-4 NB = 18.8484 1-4 EEL = -656.8735 VDWAALS = 2731.9376
+ EELEC = -21196.8099 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60006.7134
+ Density = 0.9886
+ DV/DL = -46.6852
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 291.04 PRESS = 0.0
+ Etot = -15662.2652 EKtot = 3453.3296 EPtot = -19115.5948
+ BOND = 9.8288 ANGLE = 18.6242 DIHED = 19.4082
+ 1-4 NB = 15.6783 1-4 EEL = -647.0913 VDWAALS = 2772.7169
+ EELEC = -21304.7599 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.9184
+ Density = 0.9941
+ DV/DL = -51.5420
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 291.04 PRESS = 0.0
+ Etot = -15662.2652 EKtot = 3453.3296 EPtot = -19115.5948
+ BOND = 9.8288 ANGLE = 18.6242 DIHED = 19.4082
+ 1-4 NB = 15.6783 1-4 EEL = -647.0913 VDWAALS = 2772.7169
+ EELEC = -21304.7599 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.9184
+ Density = 0.9941
+ DV/DL = -51.5420
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.37 PRESS = 0.0
+ Etot = -15503.6813 EKtot = 3528.4790 EPtot = -19032.1603
+ BOND = 21.5552 ANGLE = 24.6679 DIHED = 22.4928
+ 1-4 NB = 15.4625 1-4 EEL = -652.1548 VDWAALS = 2783.3439
+ EELEC = -21247.5277 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.5704
+ Density = 0.9878
+ DV/DL = -54.0273
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.89 PRESS = 0.0
+ Etot = 85.0675 EKtot = 46.1863 EPtot = 69.4891
+ BOND = 4.0542 ANGLE = 4.1593 DIHED = 3.8755
+ 1-4 NB = 1.4869 1-4 EEL = 4.3640 VDWAALS = 67.6469
+ EELEC = 109.4243 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 386.6692
+ Density = 0.0064
+ DV/DL = 3.3251
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.37 PRESS = 0.0
+ Etot = -15503.6813 EKtot = 3528.4790 EPtot = -19032.1603
+ BOND = 21.5552 ANGLE = 24.6679 DIHED = 22.4928
+ 1-4 NB = 15.4625 1-4 EEL = -652.1548 VDWAALS = 2783.3439
+ EELEC = -21247.5277 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.5704
+ Density = 0.9878
+ DV/DL = -54.0273
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.89 PRESS = 0.0
+ Etot = 85.0675 EKtot = 46.1863 EPtot = 69.4891
+ BOND = 4.0542 ANGLE = 4.1593 DIHED = 3.8755
+ 1-4 NB = 1.4869 1-4 EEL = 4.3640 VDWAALS = 67.6469
+ EELEC = 109.4243 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 386.6692
+ Density = 0.0064
+ DV/DL = 3.3251
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.89 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -53.4871
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -53.4871
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 298.42 PRESS = 0.0
+ Etot = -15516.8669 EKtot = 3540.9583 EPtot = -19057.8251
+ BOND = 16.8057 ANGLE = 33.2873 DIHED = 29.1084
+ 1-4 NB = 13.9716 1-4 EEL = -644.2080 VDWAALS = 2777.1448
+ EELEC = -21283.9349 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59475.7398
+ Density = 0.9974
+ DV/DL = -49.7430
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 298.42 PRESS = 0.0
+ Etot = -15516.8669 EKtot = 3540.9583 EPtot = -19057.8251
+ BOND = 16.8057 ANGLE = 33.2873 DIHED = 29.1084
+ 1-4 NB = 13.9716 1-4 EEL = -644.2080 VDWAALS = 2777.1448
+ EELEC = -21283.9349 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59475.7398
+ Density = 0.9974
+ DV/DL = -49.7430
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 300.94 PRESS = 0.0
+ Etot = -15549.3768 EKtot = 3570.7559 EPtot = -19120.1327
+ BOND = 20.0318 ANGLE = 23.1580 DIHED = 24.6013
+ 1-4 NB = 16.9102 1-4 EEL = -658.6505 VDWAALS = 2751.8247
+ EELEC = -21298.0082 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.3335
+ Density = 0.9820
+ DV/DL = -51.6352
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 300.94 PRESS = 0.0
+ Etot = -15549.3768 EKtot = 3570.7559 EPtot = -19120.1327
+ BOND = 20.0318 ANGLE = 23.1580 DIHED = 24.6013
+ 1-4 NB = 16.9102 1-4 EEL = -658.6505 VDWAALS = 2751.8247
+ EELEC = -21298.0082 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.3335
+ Density = 0.9820
+ DV/DL = -51.6352
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 300.03 PRESS = 0.0
+ Etot = -15423.7048 EKtot = 3560.0225 EPtot = -18983.7273
+ BOND = 26.8023 ANGLE = 14.0565 DIHED = 23.6768
+ 1-4 NB = 14.9470 1-4 EEL = -644.8791 VDWAALS = 2760.5616
+ EELEC = -21178.8923 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.0135
+ Density = 0.9854
+ DV/DL = -48.4937
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 300.03 PRESS = 0.0
+ Etot = -15423.7048 EKtot = 3560.0225 EPtot = -18983.7273
+ BOND = 26.8023 ANGLE = 14.0565 DIHED = 23.6768
+ 1-4 NB = 14.9470 1-4 EEL = -644.8791 VDWAALS = 2760.5616
+ EELEC = -21178.8923 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.0135
+ Density = 0.9854
+ DV/DL = -48.4937
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 294.78 PRESS = 0.0
+ Etot = -15575.9801 EKtot = 3497.7485 EPtot = -19073.7286
+ BOND = 17.5105 ANGLE = 25.1800 DIHED = 23.7279
+ 1-4 NB = 15.6306 1-4 EEL = -653.3290 VDWAALS = 2723.7860
+ EELEC = -21226.2346 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60273.9698
+ Density = 0.9842
+ DV/DL = -51.2015
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 294.78 PRESS = 0.0
+ Etot = -15575.9801 EKtot = 3497.7485 EPtot = -19073.7286
+ BOND = 17.5105 ANGLE = 25.1800 DIHED = 23.7279
+ 1-4 NB = 15.6306 1-4 EEL = -653.3290 VDWAALS = 2723.7860
+ EELEC = -21226.2346 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60273.9698
+ Density = 0.9842
+ DV/DL = -51.2015
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 299.79 PRESS = 0.0
+ Etot = -15502.6695 EKtot = 3557.2163 EPtot = -19059.8858
+ BOND = 21.2690 ANGLE = 25.7780 DIHED = 27.3338
+ 1-4 NB = 14.7877 1-4 EEL = -644.7551 VDWAALS = 2783.9397
+ EELEC = -21288.2389 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59667.2983
+ Density = 0.9942
+ DV/DL = -56.3870
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 299.79 PRESS = 0.0
+ Etot = -15502.6695 EKtot = 3557.2163 EPtot = -19059.8858
+ BOND = 21.2690 ANGLE = 25.7780 DIHED = 27.3338
+ 1-4 NB = 14.7877 1-4 EEL = -644.7551 VDWAALS = 2783.9397
+ EELEC = -21288.2389 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59667.2983
+ Density = 0.9942
+ DV/DL = -56.3870
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 294.32 PRESS = 0.0
+ Etot = -15569.5419 EKtot = 3492.2354 EPtot = -19061.7773
+ BOND = 25.9144 ANGLE = 23.3073 DIHED = 26.5530
+ 1-4 NB = 14.8713 1-4 EEL = -646.0185 VDWAALS = 2827.8284
+ EELEC = -21334.2330 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59504.5489
+ Density = 0.9970
+ DV/DL = -58.5297
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 294.32 PRESS = 0.0
+ Etot = -15569.5419 EKtot = 3492.2354 EPtot = -19061.7773
+ BOND = 25.9144 ANGLE = 23.3073 DIHED = 26.5530
+ 1-4 NB = 14.8713 1-4 EEL = -646.0185 VDWAALS = 2827.8284
+ EELEC = -21334.2330 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59504.5489
+ Density = 0.9970
+ DV/DL = -58.5297
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 290.60 PRESS = 0.0
+ Etot = -15613.3940 EKtot = 3448.1172 EPtot = -19061.5112
+ BOND = 16.8060 ANGLE = 20.7580 DIHED = 22.2830
+ 1-4 NB = 17.8849 1-4 EEL = -655.4612 VDWAALS = 2781.2671
+ EELEC = -21265.0490 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59327.5150
+ Density = 0.9999
+ DV/DL = -56.7379
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 290.60 PRESS = 0.0
+ Etot = -15613.3940 EKtot = 3448.1172 EPtot = -19061.5112
+ BOND = 16.8060 ANGLE = 20.7580 DIHED = 22.2830
+ 1-4 NB = 17.8849 1-4 EEL = -655.4612 VDWAALS = 2781.2671
+ EELEC = -21265.0490 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59327.5150
+ Density = 0.9999
+ DV/DL = -56.7379
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 296.74 PRESS = 0.0
+ Etot = -15612.9084 EKtot = 3520.9648 EPtot = -19133.8732
+ BOND = 21.9684 ANGLE = 23.5587 DIHED = 25.9634
+ 1-4 NB = 16.1845 1-4 EEL = -653.2458 VDWAALS = 2737.9541
+ EELEC = -21306.2566 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59167.5438
+ Density = 1.0026
+ DV/DL = -54.0390
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 296.74 PRESS = 0.0
+ Etot = -15612.9084 EKtot = 3520.9648 EPtot = -19133.8732
+ BOND = 21.9684 ANGLE = 23.5587 DIHED = 25.9634
+ 1-4 NB = 16.1845 1-4 EEL = -653.2458 VDWAALS = 2737.9541
+ EELEC = -21306.2566 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59167.5438
+ Density = 1.0026
+ DV/DL = -54.0390
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 298.23 PRESS = 0.0
+ Etot = -15567.6840 EKtot = 3538.6438 EPtot = -19106.3278
+ BOND = 16.1492 ANGLE = 31.1893 DIHED = 17.1071
+ 1-4 NB = 14.2797 1-4 EEL = -646.7133 VDWAALS = 2679.3432
+ EELEC = -21217.6828 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.0575
+ Density = 0.9888
+ DV/DL = -56.7349
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 298.23 PRESS = 0.0
+ Etot = -15567.6840 EKtot = 3538.6438 EPtot = -19106.3278
+ BOND = 16.1492 ANGLE = 31.1893 DIHED = 17.1071
+ 1-4 NB = 14.2797 1-4 EEL = -646.7133 VDWAALS = 2679.3432
+ EELEC = -21217.6828 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.0575
+ Density = 0.9888
+ DV/DL = -56.7349
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: -40.85867 0.00000 0.00000
+
+| TI region 1
+
+
+ NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 297.09 PRESS = 0.0
+ Etot = -15590.9021 EKtot = 3525.1016 EPtot = -19116.0036
+ BOND = 29.3627 ANGLE = 29.3342 DIHED = 21.7096
+ 1-4 NB = 13.6784 1-4 EEL = -652.2109 VDWAALS = 2844.0311
+ EELEC = -21401.9088 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59916.2656
+ Density = 0.9901
+ DV/DL = -50.4271
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 297.09 PRESS = 0.0
+ Etot = -15590.9021 EKtot = 3525.1016 EPtot = -19116.0036
+ BOND = 29.3627 ANGLE = 29.3342 DIHED = 21.7096
+ 1-4 NB = 13.6784 1-4 EEL = -652.2109 VDWAALS = 2844.0311
+ EELEC = -21401.9088 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59916.2656
+ Density = 0.9901
+ DV/DL = -50.4271
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 293.78 PRESS = 0.0
+ Etot = -15621.6815 EKtot = 3485.9119 EPtot = -19107.5934
+ BOND = 17.0613 ANGLE = 20.6615 DIHED = 25.4450
+ 1-4 NB = 14.3313 1-4 EEL = -655.3571 VDWAALS = 2872.1497
+ EELEC = -21401.8852 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59070.3316
+ Density = 1.0043
+ DV/DL = -56.7450
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 293.78 PRESS = 0.0
+ Etot = -15621.6815 EKtot = 3485.9119 EPtot = -19107.5934
+ BOND = 17.0613 ANGLE = 20.6615 DIHED = 25.4450
+ 1-4 NB = 14.3313 1-4 EEL = -655.3571 VDWAALS = 2872.1497
+ EELEC = -21401.8852 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59070.3316
+ Density = 1.0043
+ DV/DL = -56.7450
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 302.39 PRESS = 0.0
+ Etot = -15319.5396 EKtot = 3587.9719 EPtot = -18907.5115
+ BOND = 19.2591 ANGLE = 24.2723 DIHED = 26.1754
+ 1-4 NB = 16.5182 1-4 EEL = -648.8272 VDWAALS = 2777.0194
+ EELEC = -21121.9286 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.4471
+ Density = 0.9917
+ DV/DL = -56.1996
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 302.39 PRESS = 0.0
+ Etot = -15319.5396 EKtot = 3587.9719 EPtot = -18907.5115
+ BOND = 19.2591 ANGLE = 24.2723 DIHED = 26.1754
+ 1-4 NB = 16.5182 1-4 EEL = -648.8272 VDWAALS = 2777.0194
+ EELEC = -21121.9286 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.4471
+ Density = 0.9917
+ DV/DL = -56.1996
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 299.86 PRESS = 0.0
+ Etot = -15386.8474 EKtot = 3557.9541 EPtot = -18944.8015
+ BOND = 26.1045 ANGLE = 18.9693 DIHED = 20.9887
+ 1-4 NB = 14.3027 1-4 EEL = -657.2159 VDWAALS = 2807.6262
+ EELEC = -21175.5770 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60512.7312
+ Density = 0.9803
+ DV/DL = -55.5069
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 299.86 PRESS = 0.0
+ Etot = -15386.8474 EKtot = 3557.9541 EPtot = -18944.8015
+ BOND = 26.1045 ANGLE = 18.9693 DIHED = 20.9887
+ 1-4 NB = 14.3027 1-4 EEL = -657.2159 VDWAALS = 2807.6262
+ EELEC = -21175.5770 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60512.7312
+ Density = 0.9803
+ DV/DL = -55.5069
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 297.14 PRESS = 0.0
+ Etot = -15441.1259 EKtot = 3525.6987 EPtot = -18966.8246
+ BOND = 18.1126 ANGLE = 20.3625 DIHED = 24.6692
+ 1-4 NB = 14.9940 1-4 EEL = -654.1180 VDWAALS = 2765.6379
+ EELEC = -21156.4829 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.6200
+ Density = 0.9852
+ DV/DL = -50.7045
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 297.14 PRESS = 0.0
+ Etot = -15441.1259 EKtot = 3525.6987 EPtot = -18966.8246
+ BOND = 18.1126 ANGLE = 20.3625 DIHED = 24.6692
+ 1-4 NB = 14.9940 1-4 EEL = -654.1180 VDWAALS = 2765.6379
+ EELEC = -21156.4829 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.6200
+ Density = 0.9852
+ DV/DL = -50.7045
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 298.33 PRESS = 0.0
+ Etot = -15285.7543 EKtot = 3539.8135 EPtot = -18825.5678
+ BOND = 18.5785 ANGLE = 26.3388 DIHED = 17.4050
+ 1-4 NB = 17.5819 1-4 EEL = -655.9401 VDWAALS = 2714.5549
+ EELEC = -20964.0868 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.2789
+ Density = 0.9827
+ DV/DL = -55.5239
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 298.33 PRESS = 0.0
+ Etot = -15285.7543 EKtot = 3539.8135 EPtot = -18825.5678
+ BOND = 18.5785 ANGLE = 26.3388 DIHED = 17.4050
+ 1-4 NB = 17.5819 1-4 EEL = -655.9401 VDWAALS = 2714.5549
+ EELEC = -20964.0868 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.2789
+ Density = 0.9827
+ DV/DL = -55.5239
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 299.75 PRESS = 0.0
+ Etot = -15472.6441 EKtot = 3556.6357 EPtot = -19029.2798
+ BOND = 19.6876 ANGLE = 25.7117 DIHED = 17.7209
+ 1-4 NB = 13.5460 1-4 EEL = -651.1971 VDWAALS = 2817.1136
+ EELEC = -21271.8625 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59777.6449
+ Density = 0.9924
+ DV/DL = -55.1957
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 299.75 PRESS = 0.0
+ Etot = -15472.6441 EKtot = 3556.6357 EPtot = -19029.2798
+ BOND = 19.6876 ANGLE = 25.7117 DIHED = 17.7209
+ 1-4 NB = 13.5460 1-4 EEL = -651.1971 VDWAALS = 2817.1136
+ EELEC = -21271.8625 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59777.6449
+ Density = 0.9924
+ DV/DL = -55.1957
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 293.83 PRESS = 0.0
+ Etot = -15492.6281 EKtot = 3486.4253 EPtot = -18979.0534
+ BOND = 15.3857 ANGLE = 27.8842 DIHED = 21.8801
+ 1-4 NB = 13.5136 1-4 EEL = -653.1397 VDWAALS = 2822.0274
+ EELEC = -21226.6047 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59570.5283
+ Density = 0.9959
+ DV/DL = -54.0831
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 293.83 PRESS = 0.0
+ Etot = -15492.6281 EKtot = 3486.4253 EPtot = -18979.0534
+ BOND = 15.3857 ANGLE = 27.8842 DIHED = 21.8801
+ 1-4 NB = 13.5136 1-4 EEL = -653.1397 VDWAALS = 2822.0274
+ EELEC = -21226.6047 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59570.5283
+ Density = 0.9959
+ DV/DL = -54.0831
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 298.74 PRESS = 0.0
+ Etot = -15463.1234 EKtot = 3544.6533 EPtot = -19007.7768
+ BOND = 28.3358 ANGLE = 27.2433 DIHED = 18.9732
+ 1-4 NB = 14.0244 1-4 EEL = -657.2431 VDWAALS = 2738.9085
+ EELEC = -21178.0189 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60288.9861
+ Density = 0.9840
+ DV/DL = -56.7412
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 298.74 PRESS = 0.0
+ Etot = -15463.1234 EKtot = 3544.6533 EPtot = -19007.7768
+ BOND = 28.3358 ANGLE = 27.2433 DIHED = 18.9732
+ 1-4 NB = 14.0244 1-4 EEL = -657.2431 VDWAALS = 2738.9085
+ EELEC = -21178.0189 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60288.9861
+ Density = 0.9840
+ DV/DL = -56.7412
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 296.50 PRESS = 0.0
+ Etot = -15545.3362 EKtot = 3518.1812 EPtot = -19063.5173
+ BOND = 19.1694 ANGLE = 25.4802 DIHED = 22.7096
+ 1-4 NB = 15.1150 1-4 EEL = -656.7055 VDWAALS = 2818.5170
+ EELEC = -21307.8030 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60064.0625
+ Density = 0.9877
+ DV/DL = -49.0416
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 296.50 PRESS = 0.0
+ Etot = -15545.3362 EKtot = 3518.1812 EPtot = -19063.5173
+ BOND = 19.1694 ANGLE = 25.4802 DIHED = 22.7096
+ 1-4 NB = 15.1150 1-4 EEL = -656.7055 VDWAALS = 2818.5170
+ EELEC = -21307.8030 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60064.0625
+ Density = 0.9877
+ DV/DL = -49.0416
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 294.03 PRESS = 0.0
+ Etot = -15580.8170 EKtot = 3488.8015 EPtot = -19069.6186
+ BOND = 20.6540 ANGLE = 21.0752 DIHED = 29.4189
+ 1-4 NB = 12.4291 1-4 EEL = -657.0946 VDWAALS = 2826.6471
+ EELEC = -21322.7483 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60138.8706
+ Density = 0.9864
+ DV/DL = -51.1518
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 294.03 PRESS = 0.0
+ Etot = -15580.8170 EKtot = 3488.8015 EPtot = -19069.6186
+ BOND = 20.6540 ANGLE = 21.0752 DIHED = 29.4189
+ 1-4 NB = 12.4291 1-4 EEL = -657.0946 VDWAALS = 2826.6471
+ EELEC = -21322.7483 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60138.8706
+ Density = 0.9864
+ DV/DL = -51.1518
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 292.65 PRESS = 0.0
+ Etot = -15547.6905 EKtot = 3472.4167 EPtot = -19020.1073
+ BOND = 21.6248 ANGLE = 28.9482 DIHED = 25.6631
+ 1-4 NB = 15.7229 1-4 EEL = -655.6154 VDWAALS = 2812.5768
+ EELEC = -21269.0278 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.2931
+ Density = 0.9894
+ DV/DL = -53.0760
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 292.65 PRESS = 0.0
+ Etot = -15547.6905 EKtot = 3472.4167 EPtot = -19020.1073
+ BOND = 21.6248 ANGLE = 28.9482 DIHED = 25.6631
+ 1-4 NB = 15.7229 1-4 EEL = -655.6154 VDWAALS = 2812.5768
+ EELEC = -21269.0278 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.2931
+ Density = 0.9894
+ DV/DL = -53.0760
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 294.84 PRESS = 0.0
+ Etot = -15642.5531 EKtot = 3498.4668 EPtot = -19141.0199
+ BOND = 16.5186 ANGLE = 34.5165 DIHED = 13.5115
+ 1-4 NB = 15.8444 1-4 EEL = -653.7713 VDWAALS = 2832.9751
+ EELEC = -21400.6146 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.6235
+ Density = 0.9886
+ DV/DL = -61.6917
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 294.84 PRESS = 0.0
+ Etot = -15642.5531 EKtot = 3498.4668 EPtot = -19141.0199
+ BOND = 16.5186 ANGLE = 34.5165 DIHED = 13.5115
+ 1-4 NB = 15.8444 1-4 EEL = -653.7713 VDWAALS = 2832.9751
+ EELEC = -21400.6146 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.6235
+ Density = 0.9886
+ DV/DL = -61.6917
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 295.93 PRESS = 0.0
+ Etot = -15637.9716 EKtot = 3511.4099 EPtot = -19149.3815
+ BOND = 29.7145 ANGLE = 23.4590 DIHED = 24.2698
+ 1-4 NB = 16.2042 1-4 EEL = -654.2451 VDWAALS = 2807.3032
+ EELEC = -21396.0872 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60052.8343
+ Density = 0.9879
+ DV/DL = -49.4589
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 295.93 PRESS = 0.0
+ Etot = -15637.9716 EKtot = 3511.4099 EPtot = -19149.3815
+ BOND = 29.7145 ANGLE = 23.4590 DIHED = 24.2698
+ 1-4 NB = 16.2042 1-4 EEL = -654.2451 VDWAALS = 2807.3032
+ EELEC = -21396.0872 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60052.8343
+ Density = 0.9879
+ DV/DL = -49.4589
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 302.43 PRESS = 0.0
+ Etot = -15357.0654 EKtot = 3588.5469 EPtot = -18945.6123
+ BOND = 19.5002 ANGLE = 19.6735 DIHED = 21.5943
+ 1-4 NB = 17.0154 1-4 EEL = -653.1075 VDWAALS = 2656.4859
+ EELEC = -21026.7742 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.6148
+ Density = 0.9842
+ DV/DL = -51.2848
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 302.43 PRESS = 0.0
+ Etot = -15357.0654 EKtot = 3588.5469 EPtot = -18945.6123
+ BOND = 19.5002 ANGLE = 19.6735 DIHED = 21.5943
+ 1-4 NB = 17.0154 1-4 EEL = -653.1075 VDWAALS = 2656.4859
+ EELEC = -21026.7742 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.6148
+ Density = 0.9842
+ DV/DL = -51.2848
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 299.05 PRESS = 0.0
+ Etot = -15442.9209 EKtot = 3548.4412 EPtot = -18991.3621
+ BOND = 21.3615 ANGLE = 22.5651 DIHED = 25.0770
+ 1-4 NB = 18.3147 1-4 EEL = -666.1955 VDWAALS = 2731.6700
+ EELEC = -21144.1549 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60854.7482
+ Density = 0.9748
+ DV/DL = -59.0715
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 299.05 PRESS = 0.0
+ Etot = -15442.9209 EKtot = 3548.4412 EPtot = -18991.3621
+ BOND = 21.3615 ANGLE = 22.5651 DIHED = 25.0770
+ 1-4 NB = 18.3147 1-4 EEL = -666.1955 VDWAALS = 2731.6700
+ EELEC = -21144.1549 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60854.7482
+ Density = 0.9748
+ DV/DL = -59.0715
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 304.40 PRESS = 0.0
+ Etot = -15381.6015 EKtot = 3611.8257 EPtot = -18993.4272
+ BOND = 24.5709 ANGLE = 20.8104 DIHED = 20.3057
+ 1-4 NB = 14.4785 1-4 EEL = -653.7056 VDWAALS = 2846.4657
+ EELEC = -21266.3528 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59905.0950
+ Density = 0.9903
+ DV/DL = -52.8810
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 304.40 PRESS = 0.0
+ Etot = -15381.6015 EKtot = 3611.8257 EPtot = -18993.4272
+ BOND = 24.5709 ANGLE = 20.8104 DIHED = 20.3057
+ 1-4 NB = 14.4785 1-4 EEL = -653.7056 VDWAALS = 2846.4657
+ EELEC = -21266.3528 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59905.0950
+ Density = 0.9903
+ DV/DL = -52.8810
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 300.24 PRESS = 0.0
+ Etot = -15479.5302 EKtot = 3562.5212 EPtot = -19042.0514
+ BOND = 16.6880 ANGLE = 26.0432 DIHED = 20.6294
+ 1-4 NB = 16.0005 1-4 EEL = -649.1100 VDWAALS = 2633.3291
+ EELEC = -21105.6315 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60070.3586
+ Density = 0.9876
+ DV/DL = -52.7783
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 300.24 PRESS = 0.0
+ Etot = -15479.5302 EKtot = 3562.5212 EPtot = -19042.0514
+ BOND = 16.6880 ANGLE = 26.0432 DIHED = 20.6294
+ 1-4 NB = 16.0005 1-4 EEL = -649.1100 VDWAALS = 2633.3291
+ EELEC = -21105.6315 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60070.3586
+ Density = 0.9876
+ DV/DL = -52.7783
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 299.26 PRESS = 0.0
+ Etot = -15472.8383 EKtot = 3550.8416 EPtot = -19023.6798
+ BOND = 31.1039 ANGLE = 27.8086 DIHED = 23.4879
+ 1-4 NB = 14.6635 1-4 EEL = -651.5731 VDWAALS = 2749.9394
+ EELEC = -21219.1100 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59667.6174
+ Density = 0.9942
+ DV/DL = -53.0982
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 299.26 PRESS = 0.0
+ Etot = -15472.8383 EKtot = 3550.8416 EPtot = -19023.6798
+ BOND = 31.1039 ANGLE = 27.8086 DIHED = 23.4879
+ 1-4 NB = 14.6635 1-4 EEL = -651.5731 VDWAALS = 2749.9394
+ EELEC = -21219.1100 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59667.6174
+ Density = 0.9942
+ DV/DL = -53.0982
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 300.22 PRESS = 0.0
+ Etot = -15416.6229 EKtot = 3562.2654 EPtot = -18978.8883
+ BOND = 17.1177 ANGLE = 29.1077 DIHED = 27.4717
+ 1-4 NB = 13.4088 1-4 EEL = -651.3562 VDWAALS = 2709.4880
+ EELEC = -21124.1260 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59852.4717
+ Density = 0.9912
+ DV/DL = -53.3284
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 300.22 PRESS = 0.0
+ Etot = -15416.6229 EKtot = 3562.2654 EPtot = -18978.8883
+ BOND = 17.1177 ANGLE = 29.1077 DIHED = 27.4717
+ 1-4 NB = 13.4088 1-4 EEL = -651.3562 VDWAALS = 2709.4880
+ EELEC = -21124.1260 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59852.4717
+ Density = 0.9912
+ DV/DL = -53.3284
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 299.91 PRESS = 0.0
+ Etot = -15486.7001 EKtot = 3558.5942 EPtot = -19045.2943
+ BOND = 35.2552 ANGLE = 23.5737 DIHED = 26.4536
+ 1-4 NB = 15.8940 1-4 EEL = -656.3651 VDWAALS = 2741.0176
+ EELEC = -21231.1233 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.7337
+ Density = 0.9892
+ DV/DL = -53.7517
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 299.91 PRESS = 0.0
+ Etot = -15486.7001 EKtot = 3558.5942 EPtot = -19045.2943
+ BOND = 35.2552 ANGLE = 23.5737 DIHED = 26.4536
+ 1-4 NB = 15.8940 1-4 EEL = -656.3651 VDWAALS = 2741.0176
+ EELEC = -21231.1233 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.7337
+ Density = 0.9892
+ DV/DL = -53.7517
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 299.07 PRESS = 0.0
+ Etot = -15540.4055 EKtot = 3548.5928 EPtot = -19088.9983
+ BOND = 24.0296 ANGLE = 21.3215 DIHED = 19.1224
+ 1-4 NB = 17.4805 1-4 EEL = -657.2100 VDWAALS = 2910.0058
+ EELEC = -21423.7480 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59559.6815
+ Density = 0.9960
+ DV/DL = -52.8510
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 299.07 PRESS = 0.0
+ Etot = -15540.4055 EKtot = 3548.5928 EPtot = -19088.9983
+ BOND = 24.0296 ANGLE = 21.3215 DIHED = 19.1224
+ 1-4 NB = 17.4805 1-4 EEL = -657.2100 VDWAALS = 2910.0058
+ EELEC = -21423.7480 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59559.6815
+ Density = 0.9960
+ DV/DL = -52.8510
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 290.34 PRESS = 0.0
+ Etot = -15584.4160 EKtot = 3445.0393 EPtot = -19029.4553
+ BOND = 15.8061 ANGLE = 31.9700 DIHED = 18.7976
+ 1-4 NB = 12.8046 1-4 EEL = -643.3872 VDWAALS = 2743.4601
+ EELEC = -21208.9064 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.9792
+ Density = 0.9865
+ DV/DL = -56.0471
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 290.34 PRESS = 0.0
+ Etot = -15584.4160 EKtot = 3445.0393 EPtot = -19029.4553
+ BOND = 15.8061 ANGLE = 31.9700 DIHED = 18.7976
+ 1-4 NB = 12.8046 1-4 EEL = -643.3872 VDWAALS = 2743.4601
+ EELEC = -21208.9064 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.9792
+ Density = 0.9865
+ DV/DL = -56.0471
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 303.89 PRESS = 0.0
+ Etot = -15335.1569 EKtot = 3605.8337 EPtot = -18940.9907
+ BOND = 18.5236 ANGLE = 24.6425 DIHED = 21.8304
+ 1-4 NB = 13.0375 1-4 EEL = -654.5649 VDWAALS = 2871.9425
+ EELEC = -21236.4022 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.8053
+ Density = 0.9846
+ DV/DL = -46.8589
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 303.89 PRESS = 0.0
+ Etot = -15335.1569 EKtot = 3605.8337 EPtot = -18940.9907
+ BOND = 18.5236 ANGLE = 24.6425 DIHED = 21.8304
+ 1-4 NB = 13.0375 1-4 EEL = -654.5649 VDWAALS = 2871.9425
+ EELEC = -21236.4022 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.8053
+ Density = 0.9846
+ DV/DL = -46.8589
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 292.90 PRESS = 0.0
+ Etot = -15545.6618 EKtot = 3475.3701 EPtot = -19021.0320
+ BOND = 18.7924 ANGLE = 21.5993 DIHED = 18.7642
+ 1-4 NB = 13.9790 1-4 EEL = -654.0743 VDWAALS = 2807.7000
+ EELEC = -21247.7926 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.7207
+ Density = 0.9898
+ DV/DL = -56.6202
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 292.90 PRESS = 0.0
+ Etot = -15545.6618 EKtot = 3475.3701 EPtot = -19021.0320
+ BOND = 18.7924 ANGLE = 21.5993 DIHED = 18.7642
+ 1-4 NB = 13.9790 1-4 EEL = -654.0743 VDWAALS = 2807.7000
+ EELEC = -21247.7926 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.7207
+ Density = 0.9898
+ DV/DL = -56.6202
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 293.47 PRESS = 0.0
+ Etot = -15479.2277 EKtot = 3482.1279 EPtot = -18961.3556
+ BOND = 29.5707 ANGLE = 27.4314 DIHED = 18.3499
+ 1-4 NB = 20.8191 1-4 EEL = -657.7475 VDWAALS = 2629.8471
+ EELEC = -21029.6263 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60399.7825
+ Density = 0.9822
+ DV/DL = -53.6981
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 293.47 PRESS = 0.0
+ Etot = -15479.2277 EKtot = 3482.1279 EPtot = -18961.3556
+ BOND = 29.5707 ANGLE = 27.4314 DIHED = 18.3499
+ 1-4 NB = 20.8191 1-4 EEL = -657.7475 VDWAALS = 2629.8471
+ EELEC = -21029.6263 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60399.7825
+ Density = 0.9822
+ DV/DL = -53.6981
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 295.77 PRESS = 0.0
+ Etot = -15558.4672 EKtot = 3509.5232 EPtot = -19067.9904
+ BOND = 21.1302 ANGLE = 22.7326 DIHED = 30.6734
+ 1-4 NB = 15.8991 1-4 EEL = -646.8152 VDWAALS = 2899.8977
+ EELEC = -21411.5082 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60152.4285
+ Density = 0.9862
+ DV/DL = -53.2568
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 295.77 PRESS = 0.0
+ Etot = -15558.4672 EKtot = 3509.5232 EPtot = -19067.9904
+ BOND = 21.1302 ANGLE = 22.7326 DIHED = 30.6734
+ 1-4 NB = 15.8991 1-4 EEL = -646.8152 VDWAALS = 2899.8977
+ EELEC = -21411.5082 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60152.4285
+ Density = 0.9862
+ DV/DL = -53.2568
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 299.94 PRESS = 0.0
+ Etot = -15578.4537 EKtot = 3558.9937 EPtot = -19137.4474
+ BOND = 19.6799 ANGLE = 29.2734 DIHED = 24.1643
+ 1-4 NB = 13.4924 1-4 EEL = -657.7778 VDWAALS = 2733.8653
+ EELEC = -21300.1448 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.9211
+ Density = 0.9855
+ DV/DL = -56.3127
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 299.94 PRESS = 0.0
+ Etot = -15578.4537 EKtot = 3558.9937 EPtot = -19137.4474
+ BOND = 19.6799 ANGLE = 29.2734 DIHED = 24.1643
+ 1-4 NB = 13.4924 1-4 EEL = -657.7778 VDWAALS = 2733.8653
+ EELEC = -21300.1448 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.9211
+ Density = 0.9855
+ DV/DL = -56.3127
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 295.19 PRESS = 0.0
+ Etot = -15540.2518 EKtot = 3502.6345 EPtot = -19042.8863
+ BOND = 26.4847 ANGLE = 23.6418 DIHED = 31.1078
+ 1-4 NB = 17.4871 1-4 EEL = -663.4793 VDWAALS = 2819.0294
+ EELEC = -21297.1578 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.6673
+ Density = 0.9860
+ DV/DL = -58.0876
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 295.19 PRESS = 0.0
+ Etot = -15540.2518 EKtot = 3502.6345 EPtot = -19042.8863
+ BOND = 26.4847 ANGLE = 23.6418 DIHED = 31.1078
+ 1-4 NB = 17.4871 1-4 EEL = -663.4793 VDWAALS = 2819.0294
+ EELEC = -21297.1578 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.6673
+ Density = 0.9860
+ DV/DL = -58.0876
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 294.37 PRESS = 0.0
+ Etot = -15690.8854 EKtot = 3492.7944 EPtot = -19183.6799
+ BOND = 21.3379 ANGLE = 18.4588 DIHED = 17.2816
+ 1-4 NB = 13.6263 1-4 EEL = -643.9565 VDWAALS = 2793.4500
+ EELEC = -21403.8779 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59188.8571
+ Density = 1.0023
+ DV/DL = -57.3755
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 294.37 PRESS = 0.0
+ Etot = -15690.8854 EKtot = 3492.7944 EPtot = -19183.6799
+ BOND = 21.3379 ANGLE = 18.4588 DIHED = 17.2816
+ 1-4 NB = 13.6263 1-4 EEL = -643.9565 VDWAALS = 2793.4500
+ EELEC = -21403.8779 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59188.8571
+ Density = 1.0023
+ DV/DL = -57.3755
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 297.32 PRESS = 0.0
+ Etot = -15563.7025 EKtot = 3527.8030 EPtot = -19091.5054
+ BOND = 24.5295 ANGLE = 22.3171 DIHED = 25.8012
+ 1-4 NB = 17.9741 1-4 EEL = -662.4086 VDWAALS = 2743.9085
+ EELEC = -21263.6272 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59347.1983
+ Density = 0.9996
+ DV/DL = -58.5962
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 297.32 PRESS = 0.0
+ Etot = -15563.7025 EKtot = 3527.8030 EPtot = -19091.5054
+ BOND = 24.5295 ANGLE = 22.3171 DIHED = 25.8012
+ 1-4 NB = 17.9741 1-4 EEL = -662.4086 VDWAALS = 2743.9085
+ EELEC = -21263.6272 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59347.1983
+ Density = 0.9996
+ DV/DL = -58.5962
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 289.60 PRESS = 0.0
+ Etot = -15553.9626 EKtot = 3436.2825 EPtot = -18990.2450
+ BOND = 23.5354 ANGLE = 24.0300 DIHED = 18.6442
+ 1-4 NB = 16.0957 1-4 EEL = -653.9389 VDWAALS = 2850.5548
+ EELEC = -21269.1661 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.1550
+ Density = 0.9937
+ DV/DL = -53.2842
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 289.60 PRESS = 0.0
+ Etot = -15553.9626 EKtot = 3436.2825 EPtot = -18990.2450
+ BOND = 23.5354 ANGLE = 24.0300 DIHED = 18.6442
+ 1-4 NB = 16.0957 1-4 EEL = -653.9389 VDWAALS = 2850.5548
+ EELEC = -21269.1661 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.1550
+ Density = 0.9937
+ DV/DL = -53.2842
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 287.12 PRESS = 0.0
+ Etot = -15591.6421 EKtot = 3406.8088 EPtot = -18998.4510
+ BOND = 17.6077 ANGLE = 29.8505 DIHED = 18.9567
+ 1-4 NB = 16.9952 1-4 EEL = -658.5964 VDWAALS = 2812.9534
+ EELEC = -21236.2180 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.9747
+ Density = 0.9859
+ DV/DL = -52.6410
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 287.12 PRESS = 0.0
+ Etot = -15591.6421 EKtot = 3406.8088 EPtot = -18998.4510
+ BOND = 17.6077 ANGLE = 29.8505 DIHED = 18.9567
+ 1-4 NB = 16.9952 1-4 EEL = -658.5964 VDWAALS = 2812.9534
+ EELEC = -21236.2180 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.9747
+ Density = 0.9859
+ DV/DL = -52.6410
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 299.99 PRESS = 0.0
+ Etot = -15550.2710 EKtot = 3559.5779 EPtot = -19109.8488
+ BOND = 19.1371 ANGLE = 23.1355 DIHED = 29.1945
+ 1-4 NB = 14.9958 1-4 EEL = -654.8311 VDWAALS = 2841.5225
+ EELEC = -21383.0031 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.1774
+ Density = 0.9888
+ DV/DL = -52.8890
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 299.99 PRESS = 0.0
+ Etot = -15550.2710 EKtot = 3559.5779 EPtot = -19109.8488
+ BOND = 19.1371 ANGLE = 23.1355 DIHED = 29.1945
+ 1-4 NB = 14.9958 1-4 EEL = -654.8311 VDWAALS = 2841.5225
+ EELEC = -21383.0031 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.1774
+ Density = 0.9888
+ DV/DL = -52.8890
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 302.56 PRESS = 0.0
+ Etot = -15470.8103 EKtot = 3590.0835 EPtot = -19060.8938
+ BOND = 19.7687 ANGLE = 16.5132 DIHED = 30.7377
+ 1-4 NB = 16.5597 1-4 EEL = -657.9321 VDWAALS = 2906.3448
+ EELEC = -21392.8858 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59715.9317
+ Density = 0.9934
+ DV/DL = -53.1335
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 302.56 PRESS = 0.0
+ Etot = -15470.8103 EKtot = 3590.0835 EPtot = -19060.8938
+ BOND = 19.7687 ANGLE = 16.5132 DIHED = 30.7377
+ 1-4 NB = 16.5597 1-4 EEL = -657.9321 VDWAALS = 2906.3448
+ EELEC = -21392.8858 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59715.9317
+ Density = 0.9934
+ DV/DL = -53.1335
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 300.14 PRESS = 0.0
+ Etot = -15529.2409 EKtot = 3561.3337 EPtot = -19090.5746
+ BOND = 25.9389 ANGLE = 30.2442 DIHED = 22.5231
+ 1-4 NB = 13.5116 1-4 EEL = -650.9259 VDWAALS = 2759.8039
+ EELEC = -21291.6704 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59799.9164
+ Density = 0.9920
+ DV/DL = -45.8850
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 300.14 PRESS = 0.0
+ Etot = -15529.2409 EKtot = 3561.3337 EPtot = -19090.5746
+ BOND = 25.9389 ANGLE = 30.2442 DIHED = 22.5231
+ 1-4 NB = 13.5116 1-4 EEL = -650.9259 VDWAALS = 2759.8039
+ EELEC = -21291.6704 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59799.9164
+ Density = 0.9920
+ DV/DL = -45.8850
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 295.38 PRESS = 0.0
+ Etot = -15428.4336 EKtot = 3504.8242 EPtot = -18933.2578
+ BOND = 26.7937 ANGLE = 24.5176 DIHED = 19.3855
+ 1-4 NB = 16.2995 1-4 EEL = -654.5269 VDWAALS = 2744.0551
+ EELEC = -21109.7822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.3435
+ Density = 0.9893
+ DV/DL = -61.3786
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 295.38 PRESS = 0.0
+ Etot = -15428.4336 EKtot = 3504.8242 EPtot = -18933.2578
+ BOND = 26.7937 ANGLE = 24.5176 DIHED = 19.3855
+ 1-4 NB = 16.2995 1-4 EEL = -654.5269 VDWAALS = 2744.0551
+ EELEC = -21109.7822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.3435
+ Density = 0.9893
+ DV/DL = -61.3786
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 294.89 PRESS = 0.0
+ Etot = -15602.3347 EKtot = 3499.0796 EPtot = -19101.4143
+ BOND = 20.3428 ANGLE = 22.1408 DIHED = 23.7619
+ 1-4 NB = 15.8098 1-4 EEL = -649.2706 VDWAALS = 2718.0943
+ EELEC = -21252.2932 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.9441
+ Density = 0.9906
+ DV/DL = -57.1864
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 294.89 PRESS = 0.0
+ Etot = -15602.3347 EKtot = 3499.0796 EPtot = -19101.4143
+ BOND = 20.3428 ANGLE = 22.1408 DIHED = 23.7619
+ 1-4 NB = 15.8098 1-4 EEL = -649.2706 VDWAALS = 2718.0943
+ EELEC = -21252.2932 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.9441
+ Density = 0.9906
+ DV/DL = -57.1864
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 294.86 PRESS = 0.0
+ Etot = -15387.5366 EKtot = 3498.6523 EPtot = -18886.1889
+ BOND = 32.1847 ANGLE = 28.8907 DIHED = 20.0816
+ 1-4 NB = 13.6378 1-4 EEL = -658.1818 VDWAALS = 2631.8529
+ EELEC = -20954.6549 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.0004
+ Density = 0.9825
+ DV/DL = -55.1089
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 294.86 PRESS = 0.0
+ Etot = -15387.5366 EKtot = 3498.6523 EPtot = -18886.1889
+ BOND = 32.1847 ANGLE = 28.8907 DIHED = 20.0816
+ 1-4 NB = 13.6378 1-4 EEL = -658.1818 VDWAALS = 2631.8529
+ EELEC = -20954.6549 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.0004
+ Density = 0.9825
+ DV/DL = -55.1089
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 305.38 PRESS = 0.0
+ Etot = -15362.9929 EKtot = 3623.4822 EPtot = -18986.4751
+ BOND = 21.8387 ANGLE = 29.8765 DIHED = 17.3433
+ 1-4 NB = 15.7333 1-4 EEL = -655.9288 VDWAALS = 2761.4093
+ EELEC = -21176.7474 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.6277
+ Density = 0.9827
+ DV/DL = -49.1105
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 305.38 PRESS = 0.0
+ Etot = -15362.9929 EKtot = 3623.4822 EPtot = -18986.4751
+ BOND = 21.8387 ANGLE = 29.8765 DIHED = 17.3433
+ 1-4 NB = 15.7333 1-4 EEL = -655.9288 VDWAALS = 2761.4093
+ EELEC = -21176.7474 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.6277
+ Density = 0.9827
+ DV/DL = -49.1105
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 292.41 PRESS = 0.0
+ Etot = -15581.9563 EKtot = 3469.5508 EPtot = -19051.5070
+ BOND = 31.6970 ANGLE = 17.2814 DIHED = 20.8773
+ 1-4 NB = 17.2694 1-4 EEL = -662.7252 VDWAALS = 2660.1456
+ EELEC = -21136.0526 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.7298
+ Density = 0.9844
+ DV/DL = -56.6232
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 292.41 PRESS = 0.0
+ Etot = -15581.9563 EKtot = 3469.5508 EPtot = -19051.5070
+ BOND = 31.6970 ANGLE = 17.2814 DIHED = 20.8773
+ 1-4 NB = 17.2694 1-4 EEL = -662.7252 VDWAALS = 2660.1456
+ EELEC = -21136.0526 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.7298
+ Density = 0.9844
+ DV/DL = -56.6232
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.61 PRESS = 0.0
+ Etot = -15501.7097 EKtot = 3531.2941 EPtot = -19033.0038
+ BOND = 21.6450 ANGLE = 24.3433 DIHED = 23.1821
+ 1-4 NB = 15.5540 1-4 EEL = -652.7141 VDWAALS = 2777.6979
+ EELEC = -21242.7119 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59982.4788
+ Density = 0.9890
+ DV/DL = -53.5914
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.94 PRESS = 0.0
+ Etot = 92.7267 EKtot = 46.7586 EPtot = 76.2321
+ BOND = 4.1684 ANGLE = 4.0389 DIHED = 3.7249
+ 1-4 NB = 1.5059 1-4 EEL = 4.3950 VDWAALS = 68.5240
+ EELEC = 117.9860 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 368.0468
+ Density = 0.0061
+ DV/DL = 3.4123
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.61 PRESS = 0.0
+ Etot = -15501.7097 EKtot = 3531.2941 EPtot = -19033.0038
+ BOND = 21.6450 ANGLE = 24.3433 DIHED = 23.1821
+ 1-4 NB = 15.5540 1-4 EEL = -652.7141 VDWAALS = 2777.6979
+ EELEC = -21242.7119 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59982.4788
+ Density = 0.9890
+ DV/DL = -53.5914
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.94 PRESS = 0.0
+ Etot = 92.7267 EKtot = 46.7586 EPtot = 76.2321
+ BOND = 4.1684 ANGLE = 4.0389 DIHED = 3.7249
+ 1-4 NB = 1.5059 1-4 EEL = 4.3950 VDWAALS = 68.5240
+ EELEC = 117.9860 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 368.0468
+ Density = 0.0061
+ DV/DL = 3.4123
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.94 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -53.0553
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -53.0553
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 298.36 PRESS = 0.0
+ Etot = -15552.0147 EKtot = 3540.1794 EPtot = -19092.1942
+ BOND = 16.4401 ANGLE = 33.1625 DIHED = 25.5079
+ 1-4 NB = 13.1273 1-4 EEL = -645.1122 VDWAALS = 2806.6808
+ EELEC = -21342.0005 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.4951
+ Density = 0.9870
+ DV/DL = -55.3993
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 298.36 PRESS = 0.0
+ Etot = -15552.0147 EKtot = 3540.1794 EPtot = -19092.1942
+ BOND = 16.4401 ANGLE = 33.1625 DIHED = 25.5079
+ 1-4 NB = 13.1273 1-4 EEL = -645.1122 VDWAALS = 2806.6808
+ EELEC = -21342.0005 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.4951
+ Density = 0.9870
+ DV/DL = -55.3993
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 298.20 PRESS = 0.0
+ Etot = -15495.9803 EKtot = 3538.3359 EPtot = -19034.3162
+ BOND = 17.5293 ANGLE = 29.0072 DIHED = 21.3131
+ 1-4 NB = 15.3901 1-4 EEL = -653.0686 VDWAALS = 2803.7929
+ EELEC = -21268.2803 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59768.8504
+ Density = 0.9925
+ DV/DL = -48.0295
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 298.20 PRESS = 0.0
+ Etot = -15495.9803 EKtot = 3538.3359 EPtot = -19034.3162
+ BOND = 17.5293 ANGLE = 29.0072 DIHED = 21.3131
+ 1-4 NB = 15.3901 1-4 EEL = -653.0686 VDWAALS = 2803.7929
+ EELEC = -21268.2803 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59768.8504
+ Density = 0.9925
+ DV/DL = -48.0295
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 295.54 PRESS = 0.0
+ Etot = -15511.3365 EKtot = 3506.7930 EPtot = -19018.1295
+ BOND = 20.8331 ANGLE = 23.8952 DIHED = 26.2845
+ 1-4 NB = 14.7778 1-4 EEL = -647.7908 VDWAALS = 2758.4904
+ EELEC = -21214.6196 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.2814
+ Density = 0.9873
+ DV/DL = -49.0112
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 295.54 PRESS = 0.0
+ Etot = -15511.3365 EKtot = 3506.7930 EPtot = -19018.1295
+ BOND = 20.8331 ANGLE = 23.8952 DIHED = 26.2845
+ 1-4 NB = 14.7778 1-4 EEL = -647.7908 VDWAALS = 2758.4904
+ EELEC = -21214.6196 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.2814
+ Density = 0.9873
+ DV/DL = -49.0112
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 306.40 PRESS = 0.0
+ Etot = -15379.6048 EKtot = 3635.6028 EPtot = -19015.2076
+ BOND = 27.8175 ANGLE = 18.4215 DIHED = 26.2483
+ 1-4 NB = 14.5061 1-4 EEL = -657.8303 VDWAALS = 2669.7481
+ EELEC = -21114.1188 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.5878
+ Density = 0.9873
+ DV/DL = -48.1465
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 306.40 PRESS = 0.0
+ Etot = -15379.6048 EKtot = 3635.6028 EPtot = -19015.2076
+ BOND = 27.8175 ANGLE = 18.4215 DIHED = 26.2483
+ 1-4 NB = 14.5061 1-4 EEL = -657.8303 VDWAALS = 2669.7481
+ EELEC = -21114.1188 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.5878
+ Density = 0.9873
+ DV/DL = -48.1465
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 294.13 PRESS = 0.0
+ Etot = -15513.2200 EKtot = 3489.9751 EPtot = -19003.1951
+ BOND = 19.0168 ANGLE = 28.7485 DIHED = 19.6585
+ 1-4 NB = 16.9421 1-4 EEL = -649.9239 VDWAALS = 2717.6059
+ EELEC = -21155.2430 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59870.3688
+ Density = 0.9909
+ DV/DL = -47.3343
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 294.13 PRESS = 0.0
+ Etot = -15513.2200 EKtot = 3489.9751 EPtot = -19003.1951
+ BOND = 19.0168 ANGLE = 28.7485 DIHED = 19.6585
+ 1-4 NB = 16.9421 1-4 EEL = -649.9239 VDWAALS = 2717.6059
+ EELEC = -21155.2430 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59870.3688
+ Density = 0.9909
+ DV/DL = -47.3343
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 297.60 PRESS = 0.0
+ Etot = -15371.4310 EKtot = 3531.2075 EPtot = -18902.6385
+ BOND = 27.5841 ANGLE = 23.2838 DIHED = 15.5367
+ 1-4 NB = 15.5566 1-4 EEL = -655.6267 VDWAALS = 2767.6635
+ EELEC = -21096.6366 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.7137
+ Density = 0.9869
+ DV/DL = -55.3891
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 297.60 PRESS = 0.0
+ Etot = -15371.4310 EKtot = 3531.2075 EPtot = -18902.6385
+ BOND = 27.5841 ANGLE = 23.2838 DIHED = 15.5367
+ 1-4 NB = 15.5566 1-4 EEL = -655.6267 VDWAALS = 2767.6635
+ EELEC = -21096.6366 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.7137
+ Density = 0.9869
+ DV/DL = -55.3891
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 296.50 PRESS = 0.0
+ Etot = -15485.0136 EKtot = 3518.0776 EPtot = -19003.0913
+ BOND = 22.9542 ANGLE = 26.6713 DIHED = 21.5500
+ 1-4 NB = 13.9670 1-4 EEL = -652.2109 VDWAALS = 2742.5641
+ EELEC = -21178.5870 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60349.4802
+ Density = 0.9830
+ DV/DL = -54.0352
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 296.50 PRESS = 0.0
+ Etot = -15485.0136 EKtot = 3518.0776 EPtot = -19003.0913
+ BOND = 22.9542 ANGLE = 26.6713 DIHED = 21.5500
+ 1-4 NB = 13.9670 1-4 EEL = -652.2109 VDWAALS = 2742.5641
+ EELEC = -21178.5870 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60349.4802
+ Density = 0.9830
+ DV/DL = -54.0352
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 301.14 PRESS = 0.0
+ Etot = -15505.3338 EKtot = 3573.2104 EPtot = -19078.5442
+ BOND = 24.0804 ANGLE = 23.0440 DIHED = 21.1202
+ 1-4 NB = 15.2316 1-4 EEL = -652.5254 VDWAALS = 2790.8869
+ EELEC = -21300.3819 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.1488
+ Density = 0.9946
+ DV/DL = -51.3183
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 301.14 PRESS = 0.0
+ Etot = -15505.3338 EKtot = 3573.2104 EPtot = -19078.5442
+ BOND = 24.0804 ANGLE = 23.0440 DIHED = 21.1202
+ 1-4 NB = 15.2316 1-4 EEL = -652.5254 VDWAALS = 2790.8869
+ EELEC = -21300.3819 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.1488
+ Density = 0.9946
+ DV/DL = -51.3183
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 300.02 PRESS = 0.0
+ Etot = -15463.8114 EKtot = 3559.9526 EPtot = -19023.7640
+ BOND = 29.4234 ANGLE = 22.6247 DIHED = 24.3625
+ 1-4 NB = 13.4816 1-4 EEL = -648.2851 VDWAALS = 2807.5072
+ EELEC = -21272.8782 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59866.9017
+ Density = 0.9909
+ DV/DL = -55.2808
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 300.02 PRESS = 0.0
+ Etot = -15463.8114 EKtot = 3559.9526 EPtot = -19023.7640
+ BOND = 29.4234 ANGLE = 22.6247 DIHED = 24.3625
+ 1-4 NB = 13.4816 1-4 EEL = -648.2851 VDWAALS = 2807.5072
+ EELEC = -21272.8782 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59866.9017
+ Density = 0.9909
+ DV/DL = -55.2808
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 296.55 PRESS = 0.0
+ Etot = -15592.7895 EKtot = 3518.7632 EPtot = -19111.5527
+ BOND = 18.6521 ANGLE = 25.4813 DIHED = 25.2269
+ 1-4 NB = 16.6451 1-4 EEL = -654.9301 VDWAALS = 2733.4560
+ EELEC = -21276.0839 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.8804
+ Density = 0.9813
+ DV/DL = -53.5961
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 296.55 PRESS = 0.0
+ Etot = -15592.7895 EKtot = 3518.7632 EPtot = -19111.5527
+ BOND = 18.6521 ANGLE = 25.4813 DIHED = 25.2269
+ 1-4 NB = 16.6451 1-4 EEL = -654.9301 VDWAALS = 2733.4560
+ EELEC = -21276.0839 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.8804
+ Density = 0.9813
+ DV/DL = -53.5961
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 294.28 PRESS = 0.0
+ Etot = -15661.6494 EKtot = 3491.8330 EPtot = -19153.4824
+ BOND = 22.3708 ANGLE = 22.8348 DIHED = 17.7651
+ 1-4 NB = 15.3146 1-4 EEL = -647.4669 VDWAALS = 2885.1434
+ EELEC = -21469.4441 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59876.1009
+ Density = 0.9908
+ DV/DL = -48.1982
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 294.28 PRESS = 0.0
+ Etot = -15661.6494 EKtot = 3491.8330 EPtot = -19153.4824
+ BOND = 22.3708 ANGLE = 22.8348 DIHED = 17.7651
+ 1-4 NB = 15.3146 1-4 EEL = -647.4669 VDWAALS = 2885.1434
+ EELEC = -21469.4441 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59876.1009
+ Density = 0.9908
+ DV/DL = -48.1982
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 288.44 PRESS = 0.0
+ Etot = -15583.9210 EKtot = 3422.4358 EPtot = -19006.3568
+ BOND = 18.5585 ANGLE = 19.8747 DIHED = 18.4672
+ 1-4 NB = 17.9477 1-4 EEL = -652.8250 VDWAALS = 2714.4063
+ EELEC = -21142.7861 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60535.9618
+ Density = 0.9800
+ DV/DL = -55.9654
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 288.44 PRESS = 0.0
+ Etot = -15583.9210 EKtot = 3422.4358 EPtot = -19006.3568
+ BOND = 18.5585 ANGLE = 19.8747 DIHED = 18.4672
+ 1-4 NB = 17.9477 1-4 EEL = -652.8250 VDWAALS = 2714.4063
+ EELEC = -21142.7861 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60535.9618
+ Density = 0.9800
+ DV/DL = -55.9654
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 291.90 PRESS = 0.0
+ Etot = -15636.5437 EKtot = 3463.5684 EPtot = -19100.1121
+ BOND = 19.2683 ANGLE = 23.2050 DIHED = 25.2211
+ 1-4 NB = 15.8850 1-4 EEL = -646.7932 VDWAALS = 2805.8985
+ EELEC = -21342.7968 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.6388
+ Density = 0.9898
+ DV/DL = -56.0504
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 291.90 PRESS = 0.0
+ Etot = -15636.5437 EKtot = 3463.5684 EPtot = -19100.1121
+ BOND = 19.2683 ANGLE = 23.2050 DIHED = 25.2211
+ 1-4 NB = 15.8850 1-4 EEL = -646.7932 VDWAALS = 2805.8985
+ EELEC = -21342.7968 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59934.6388
+ Density = 0.9898
+ DV/DL = -56.0504
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 298.00 PRESS = 0.0
+ Etot = -15532.9521 EKtot = 3535.9106 EPtot = -19068.8627
+ BOND = 19.1849 ANGLE = 23.0236 DIHED = 20.0180
+ 1-4 NB = 16.2535 1-4 EEL = -653.3700 VDWAALS = 2874.5407
+ EELEC = -21368.5135 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59856.1559
+ Density = 0.9911
+ DV/DL = -53.7090
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 298.00 PRESS = 0.0
+ Etot = -15532.9523 EKtot = 3535.9104 EPtot = -19068.8627
+ BOND = 19.1849 ANGLE = 23.0236 DIHED = 20.0180
+ 1-4 NB = 16.2535 1-4 EEL = -653.3700 VDWAALS = 2874.5407
+ EELEC = -21368.5135 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59856.1559
+ Density = 0.9911
+ DV/DL = -53.7090
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 294.89 PRESS = 0.0
+ Etot = -15447.8767 EKtot = 3499.0283 EPtot = -18946.9050
+ BOND = 18.6664 ANGLE = 21.9082 DIHED = 27.0150
+ 1-4 NB = 16.5687 1-4 EEL = -656.8880 VDWAALS = 2868.0337
+ EELEC = -21242.2091 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59957.0542
+ Density = 0.9894
+ DV/DL = -51.1779
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 294.89 PRESS = 0.0
+ Etot = -15447.8767 EKtot = 3499.0283 EPtot = -18946.9050
+ BOND = 18.6664 ANGLE = 21.9082 DIHED = 27.0150
+ 1-4 NB = 16.5687 1-4 EEL = -656.8880 VDWAALS = 2868.0337
+ EELEC = -21242.2091 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59957.0542
+ Density = 0.9894
+ DV/DL = -51.1779
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 300.17 PRESS = 0.0
+ Etot = -15594.6977 EKtot = 3561.7280 EPtot = -19156.4257
+ BOND = 21.0765 ANGLE = 26.6227 DIHED = 18.9618
+ 1-4 NB = 14.9552 1-4 EEL = -649.6543 VDWAALS = 2841.3724
+ EELEC = -21429.7601 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59314.8114
+ Density = 1.0001
+ DV/DL = -56.1738
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 300.17 PRESS = 0.0
+ Etot = -15594.6977 EKtot = 3561.7280 EPtot = -19156.4257
+ BOND = 21.0765 ANGLE = 26.6227 DIHED = 18.9618
+ 1-4 NB = 14.9552 1-4 EEL = -649.6543 VDWAALS = 2841.3724
+ EELEC = -21429.7601 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59314.8114
+ Density = 1.0001
+ DV/DL = -56.1738
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 300.12 PRESS = 0.0
+ Etot = -15442.1938 EKtot = 3561.0215 EPtot = -19003.2153
+ BOND = 19.7517 ANGLE = 26.5504 DIHED = 24.1223
+ 1-4 NB = 14.5892 1-4 EEL = -649.7561 VDWAALS = 2710.0571
+ EELEC = -21148.5299 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.3944
+ Density = 0.9869
+ DV/DL = -51.2676
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 300.12 PRESS = 0.0
+ Etot = -15442.1938 EKtot = 3561.0215 EPtot = -19003.2153
+ BOND = 19.7517 ANGLE = 26.5504 DIHED = 24.1223
+ 1-4 NB = 14.5892 1-4 EEL = -649.7561 VDWAALS = 2710.0571
+ EELEC = -21148.5299 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.3944
+ Density = 0.9869
+ DV/DL = -51.2676
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 307.46 PRESS = 0.0
+ Etot = -15394.7498 EKtot = 3648.1379 EPtot = -19042.8877
+ BOND = 27.9749 ANGLE = 30.5120 DIHED = 18.1081
+ 1-4 NB = 15.6921 1-4 EEL = -652.0376 VDWAALS = 2805.5756
+ EELEC = -21288.7128 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60144.9222
+ Density = 0.9863
+ DV/DL = -54.9423
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 307.46 PRESS = 0.0
+ Etot = -15394.7498 EKtot = 3648.1379 EPtot = -19042.8877
+ BOND = 27.9749 ANGLE = 30.5120 DIHED = 18.1081
+ 1-4 NB = 15.6921 1-4 EEL = -652.0376 VDWAALS = 2805.5756
+ EELEC = -21288.7128 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60144.9222
+ Density = 0.9863
+ DV/DL = -54.9423
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 300.43 PRESS = 0.0
+ Etot = -15493.9463 EKtot = 3564.7979 EPtot = -19058.7442
+ BOND = 22.8854 ANGLE = 23.0480 DIHED = 21.0250
+ 1-4 NB = 14.3583 1-4 EEL = -659.5979 VDWAALS = 2821.8630
+ EELEC = -21302.3260 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.6823
+ Density = 0.9894
+ DV/DL = -57.7290
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 300.43 PRESS = 0.0
+ Etot = -15493.9463 EKtot = 3564.7979 EPtot = -19058.7442
+ BOND = 22.8854 ANGLE = 23.0480 DIHED = 21.0250
+ 1-4 NB = 14.3583 1-4 EEL = -659.5979 VDWAALS = 2821.8630
+ EELEC = -21302.3260 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59959.6823
+ Density = 0.9894
+ DV/DL = -57.7290
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 297.88 PRESS = 0.0
+ Etot = -15478.8804 EKtot = 3534.4746 EPtot = -19013.3550
+ BOND = 26.2140 ANGLE = 21.9620 DIHED = 23.2190
+ 1-4 NB = 15.2443 1-4 EEL = -653.4320 VDWAALS = 2805.1788
+ EELEC = -21251.7410 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.1565
+ Density = 0.9901
+ DV/DL = -55.3206
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 297.88 PRESS = 0.0
+ Etot = -15478.8804 EKtot = 3534.4746 EPtot = -19013.3550
+ BOND = 26.2140 ANGLE = 21.9620 DIHED = 23.2190
+ 1-4 NB = 15.2443 1-4 EEL = -653.4320 VDWAALS = 2805.1788
+ EELEC = -21251.7410 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.1565
+ Density = 0.9901
+ DV/DL = -55.3206
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 292.99 PRESS = 0.0
+ Etot = -15570.2889 EKtot = 3476.4858 EPtot = -19046.7748
+ BOND = 27.7500 ANGLE = 24.3344 DIHED = 22.4989
+ 1-4 NB = 14.0998 1-4 EEL = -650.0755 VDWAALS = 2860.8618
+ EELEC = -21346.2442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59509.3250
+ Density = 0.9969
+ DV/DL = -57.3367
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 292.99 PRESS = 0.0
+ Etot = -15570.2889 EKtot = 3476.4858 EPtot = -19046.7748
+ BOND = 27.7500 ANGLE = 24.3344 DIHED = 22.4989
+ 1-4 NB = 14.0998 1-4 EEL = -650.0755 VDWAALS = 2860.8618
+ EELEC = -21346.2442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59509.3250
+ Density = 0.9969
+ DV/DL = -57.3367
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 299.19 PRESS = 0.0
+ Etot = -15499.6983 EKtot = 3550.0769 EPtot = -19049.7752
+ BOND = 22.8156 ANGLE = 20.8199 DIHED = 20.4485
+ 1-4 NB = 14.3301 1-4 EEL = -642.7741 VDWAALS = 2845.6610
+ EELEC = -21331.0762 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.2314
+ Density = 0.9946
+ DV/DL = -49.4006
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 299.19 PRESS = 0.0
+ Etot = -15499.6983 EKtot = 3550.0769 EPtot = -19049.7752
+ BOND = 22.8156 ANGLE = 20.8199 DIHED = 20.4485
+ 1-4 NB = 14.3301 1-4 EEL = -642.7741 VDWAALS = 2845.6610
+ EELEC = -21331.0762 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.2314
+ Density = 0.9946
+ DV/DL = -49.4006
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 295.10 PRESS = 0.0
+ Etot = -15507.6109 EKtot = 3501.5715 EPtot = -19009.1825
+ BOND = 26.9246 ANGLE = 31.0644 DIHED = 20.7537
+ 1-4 NB = 14.2264 1-4 EEL = -650.0957 VDWAALS = 2790.6133
+ EELEC = -21242.6692 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59403.4623
+ Density = 0.9987
+ DV/DL = -53.3771
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 295.10 PRESS = 0.0
+ Etot = -15507.6109 EKtot = 3501.5715 EPtot = -19009.1825
+ BOND = 26.9246 ANGLE = 31.0644 DIHED = 20.7537
+ 1-4 NB = 14.2264 1-4 EEL = -650.0957 VDWAALS = 2790.6133
+ EELEC = -21242.6692 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59403.4623
+ Density = 0.9987
+ DV/DL = -53.3771
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 298.11 PRESS = 0.0
+ Etot = -15533.6421 EKtot = 3537.1956 EPtot = -19070.8377
+ BOND = 19.3137 ANGLE = 25.3732 DIHED = 19.9741
+ 1-4 NB = 14.2240 1-4 EEL = -653.2487 VDWAALS = 2810.6054
+ EELEC = -21307.0793 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60332.1113
+ Density = 0.9833
+ DV/DL = -54.1961
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 298.11 PRESS = 0.0
+ Etot = -15533.6421 EKtot = 3537.1956 EPtot = -19070.8377
+ BOND = 19.3137 ANGLE = 25.3732 DIHED = 19.9741
+ 1-4 NB = 14.2240 1-4 EEL = -653.2487 VDWAALS = 2810.6054
+ EELEC = -21307.0793 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60332.1113
+ Density = 0.9833
+ DV/DL = -54.1961
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 298.49 PRESS = 0.0
+ Etot = -15526.7488 EKtot = 3541.6924 EPtot = -19068.4411
+ BOND = 22.3976 ANGLE = 16.4563 DIHED = 26.0948
+ 1-4 NB = 14.8704 1-4 EEL = -657.3064 VDWAALS = 2779.4718
+ EELEC = -21270.4256 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.0458
+ Density = 0.9862
+ DV/DL = -52.0597
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 298.49 PRESS = 0.0
+ Etot = -15526.7488 EKtot = 3541.6924 EPtot = -19068.4411
+ BOND = 22.3976 ANGLE = 16.4563 DIHED = 26.0948
+ 1-4 NB = 14.8704 1-4 EEL = -657.3064 VDWAALS = 2779.4718
+ EELEC = -21270.4256 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.0458
+ Density = 0.9862
+ DV/DL = -52.0597
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 296.23 PRESS = 0.0
+ Etot = -15481.7777 EKtot = 3514.9185 EPtot = -18996.6961
+ BOND = 22.5164 ANGLE = 26.9541 DIHED = 19.8331
+ 1-4 NB = 17.4703 1-4 EEL = -654.3083 VDWAALS = 2883.3991
+ EELEC = -21312.5607 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60403.0511
+ Density = 0.9821
+ DV/DL = -53.8173
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 296.23 PRESS = 0.0
+ Etot = -15481.7777 EKtot = 3514.9185 EPtot = -18996.6961
+ BOND = 22.5164 ANGLE = 26.9541 DIHED = 19.8331
+ 1-4 NB = 17.4703 1-4 EEL = -654.3083 VDWAALS = 2883.3991
+ EELEC = -21312.5607 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60403.0511
+ Density = 0.9821
+ DV/DL = -53.8173
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 302.25 PRESS = 0.0
+ Etot = -15381.6636 EKtot = 3586.3999 EPtot = -18968.0635
+ BOND = 27.9791 ANGLE = 22.2995 DIHED = 25.2694
+ 1-4 NB = 13.6366 1-4 EEL = -650.4519 VDWAALS = 2792.9607
+ EELEC = -21199.7570 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.6831
+ Density = 0.9820
+ DV/DL = -48.2101
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 302.25 PRESS = 0.0
+ Etot = -15381.6633 EKtot = 3586.4001 EPtot = -18968.0635
+ BOND = 27.9791 ANGLE = 22.2995 DIHED = 25.2694
+ 1-4 NB = 13.6366 1-4 EEL = -650.4519 VDWAALS = 2792.9607
+ EELEC = -21199.7570 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.6831
+ Density = 0.9820
+ DV/DL = -48.2101
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 289.95 PRESS = 0.0
+ Etot = -15606.4651 EKtot = 3440.4131 EPtot = -19046.8781
+ BOND = 22.2834 ANGLE = 22.1245 DIHED = 20.5158
+ 1-4 NB = 18.3624 1-4 EEL = -655.2064 VDWAALS = 2840.8039
+ EELEC = -21315.7618 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.5154
+ Density = 0.9839
+ DV/DL = -57.6943
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 289.95 PRESS = 0.0
+ Etot = -15606.4651 EKtot = 3440.4131 EPtot = -19046.8781
+ BOND = 22.2834 ANGLE = 22.1245 DIHED = 20.5158
+ 1-4 NB = 18.3624 1-4 EEL = -655.2064 VDWAALS = 2840.8039
+ EELEC = -21315.7618 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.5154
+ Density = 0.9839
+ DV/DL = -57.6943
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 298.98 PRESS = 0.0
+ Etot = -15427.5371 EKtot = 3547.5984 EPtot = -18975.1355
+ BOND = 22.3348 ANGLE = 21.9684 DIHED = 21.1559
+ 1-4 NB = 16.1807 1-4 EEL = -658.6046 VDWAALS = 2729.7863
+ EELEC = -21127.9570 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60477.6350
+ Density = 0.9809
+ DV/DL = -50.3580
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 298.98 PRESS = 0.0
+ Etot = -15427.5371 EKtot = 3547.5984 EPtot = -18975.1355
+ BOND = 22.3348 ANGLE = 21.9684 DIHED = 21.1559
+ 1-4 NB = 16.1807 1-4 EEL = -658.6046 VDWAALS = 2729.7863
+ EELEC = -21127.9570 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60477.6350
+ Density = 0.9809
+ DV/DL = -50.3580
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 299.48 PRESS = 0.0
+ Etot = -15465.8334 EKtot = 3553.4666 EPtot = -19019.3000
+ BOND = 16.8185 ANGLE = 22.1509 DIHED = 23.8387
+ 1-4 NB = 16.3977 1-4 EEL = -653.9499 VDWAALS = 2805.4293
+ EELEC = -21249.9851 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60483.8798
+ Density = 0.9808
+ DV/DL = -53.9999
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 299.48 PRESS = 0.0
+ Etot = -15465.8334 EKtot = 3553.4666 EPtot = -19019.3000
+ BOND = 16.8185 ANGLE = 22.1509 DIHED = 23.8387
+ 1-4 NB = 16.3977 1-4 EEL = -653.9499 VDWAALS = 2805.4293
+ EELEC = -21249.9851 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60483.8798
+ Density = 0.9808
+ DV/DL = -53.9999
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 298.05 PRESS = 0.0
+ Etot = -15514.7709 EKtot = 3536.5024 EPtot = -19051.2733
+ BOND = 22.0918 ANGLE = 16.9764 DIHED = 17.8557
+ 1-4 NB = 17.6145 1-4 EEL = -653.6391 VDWAALS = 2770.9700
+ EELEC = -21243.1426 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60703.8932
+ Density = 0.9773
+ DV/DL = -52.4586
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 298.05 PRESS = 0.0
+ Etot = -15514.7709 EKtot = 3536.5024 EPtot = -19051.2733
+ BOND = 22.0918 ANGLE = 16.9764 DIHED = 17.8557
+ 1-4 NB = 17.6145 1-4 EEL = -653.6391 VDWAALS = 2770.9700
+ EELEC = -21243.1426 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60703.8932
+ Density = 0.9773
+ DV/DL = -52.4586
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 290.54 PRESS = 0.0
+ Etot = -15606.7101 EKtot = 3447.3850 EPtot = -19054.0951
+ BOND = 23.4997 ANGLE = 22.6183 DIHED = 16.6497
+ 1-4 NB = 15.8740 1-4 EEL = -648.0169 VDWAALS = 2955.2576
+ EELEC = -21439.9776 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60047.2221
+ Density = 0.9879
+ DV/DL = -47.0907
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 290.54 PRESS = 0.0
+ Etot = -15606.7101 EKtot = 3447.3850 EPtot = -19054.0951
+ BOND = 23.4997 ANGLE = 22.6183 DIHED = 16.6497
+ 1-4 NB = 15.8740 1-4 EEL = -648.0169 VDWAALS = 2955.2576
+ EELEC = -21439.9776 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60047.2221
+ Density = 0.9879
+ DV/DL = -47.0907
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 300.40 PRESS = 0.0
+ Etot = -15334.6829 EKtot = 3564.4434 EPtot = -18899.1262
+ BOND = 20.3986 ANGLE = 22.9815 DIHED = 25.8958
+ 1-4 NB = 14.6786 1-4 EEL = -648.4240 VDWAALS = 2699.5680
+ EELEC = -21034.2247 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60124.0323
+ Density = 0.9867
+ DV/DL = -55.6779
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 300.40 PRESS = 0.0
+ Etot = -15334.6829 EKtot = 3564.4434 EPtot = -18899.1262
+ BOND = 20.3986 ANGLE = 22.9815 DIHED = 25.8958
+ 1-4 NB = 14.6786 1-4 EEL = -648.4240 VDWAALS = 2699.5680
+ EELEC = -21034.2247 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60124.0323
+ Density = 0.9867
+ DV/DL = -55.6779
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 304.66 PRESS = 0.0
+ Etot = -15387.0670 EKtot = 3615.0046 EPtot = -19002.0716
+ BOND = 20.5198 ANGLE = 24.2654 DIHED = 35.6990
+ 1-4 NB = 12.6248 1-4 EEL = -644.9127 VDWAALS = 2817.8116
+ EELEC = -21268.0795 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60823.1861
+ Density = 0.9753
+ DV/DL = -48.7906
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 304.66 PRESS = 0.0
+ Etot = -15387.0670 EKtot = 3615.0046 EPtot = -19002.0716
+ BOND = 20.5198 ANGLE = 24.2654 DIHED = 35.6990
+ 1-4 NB = 12.6248 1-4 EEL = -644.9127 VDWAALS = 2817.8116
+ EELEC = -21268.0795 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60823.1861
+ Density = 0.9753
+ DV/DL = -48.7906
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 289.39 PRESS = 0.0
+ Etot = -15543.0029 EKtot = 3433.7671 EPtot = -18976.7700
+ BOND = 26.6515 ANGLE = 19.1341 DIHED = 35.8354
+ 1-4 NB = 16.0645 1-4 EEL = -655.7984 VDWAALS = 2766.8800
+ EELEC = -21185.5371 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60657.8359
+ Density = 0.9780
+ DV/DL = -52.5904
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 289.39 PRESS = 0.0
+ Etot = -15543.0029 EKtot = 3433.7671 EPtot = -18976.7700
+ BOND = 26.6515 ANGLE = 19.1341 DIHED = 35.8354
+ 1-4 NB = 16.0645 1-4 EEL = -655.7984 VDWAALS = 2766.8800
+ EELEC = -21185.5371 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60657.8359
+ Density = 0.9780
+ DV/DL = -52.5904
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 292.93 PRESS = 0.0
+ Etot = -15539.2339 EKtot = 3475.7214 EPtot = -19014.9554
+ BOND = 28.6684 ANGLE = 23.6932 DIHED = 20.9843
+ 1-4 NB = 14.2520 1-4 EEL = -648.8447 VDWAALS = 2897.2231
+ EELEC = -21350.9317 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60252.1658
+ Density = 0.9846
+ DV/DL = -53.3368
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 292.93 PRESS = 0.0
+ Etot = -15539.2339 EKtot = 3475.7214 EPtot = -19014.9554
+ BOND = 28.6684 ANGLE = 23.6932 DIHED = 20.9843
+ 1-4 NB = 14.2520 1-4 EEL = -648.8447 VDWAALS = 2897.2231
+ EELEC = -21350.9317 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60252.1658
+ Density = 0.9846
+ DV/DL = -53.3368
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 295.11 PRESS = 0.0
+ Etot = -15541.8461 EKtot = 3501.5825 EPtot = -19043.4287
+ BOND = 23.9430 ANGLE = 28.6711 DIHED = 27.7433
+ 1-4 NB = 15.9299 1-4 EEL = -654.2646 VDWAALS = 2774.7551
+ EELEC = -21260.2065 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60354.8054
+ Density = 0.9829
+ DV/DL = -56.5336
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 295.11 PRESS = 0.0
+ Etot = -15541.8461 EKtot = 3501.5825 EPtot = -19043.4287
+ BOND = 23.9430 ANGLE = 28.6711 DIHED = 27.7433
+ 1-4 NB = 15.9299 1-4 EEL = -654.2646 VDWAALS = 2774.7551
+ EELEC = -21260.2065 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60354.8054
+ Density = 0.9829
+ DV/DL = -56.5336
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 291.01 PRESS = 0.0
+ Etot = -15605.9606 EKtot = 3452.9463 EPtot = -19058.9069
+ BOND = 17.5390 ANGLE = 23.8144 DIHED = 25.5658
+ 1-4 NB = 17.3749 1-4 EEL = -650.9041 VDWAALS = 2807.6358
+ EELEC = -21299.9328 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.3526
+ Density = 0.9883
+ DV/DL = -48.1645
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 291.01 PRESS = 0.0
+ Etot = -15605.9606 EKtot = 3452.9463 EPtot = -19058.9069
+ BOND = 17.5390 ANGLE = 23.8144 DIHED = 25.5658
+ 1-4 NB = 17.3749 1-4 EEL = -650.9041 VDWAALS = 2807.6358
+ EELEC = -21299.9328 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.3526
+ Density = 0.9883
+ DV/DL = -48.1645
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 300.14 PRESS = 0.0
+ Etot = -15520.0028 EKtot = 3561.3430 EPtot = -19081.3459
+ BOND = 17.6399 ANGLE = 28.4095 DIHED = 20.4032
+ 1-4 NB = 17.0320 1-4 EEL = -651.9971 VDWAALS = 2675.0585
+ EELEC = -21187.8918 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.9523
+ Density = 0.9910
+ DV/DL = -49.2042
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 300.14 PRESS = 0.0
+ Etot = -15520.0028 EKtot = 3561.3430 EPtot = -19081.3459
+ BOND = 17.6399 ANGLE = 28.4095 DIHED = 20.4032
+ 1-4 NB = 17.0320 1-4 EEL = -651.9971 VDWAALS = 2675.0585
+ EELEC = -21187.8918 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.9523
+ Density = 0.9910
+ DV/DL = -49.2042
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 294.26 PRESS = 0.0
+ Etot = -15609.3535 EKtot = 3491.5659 EPtot = -19100.9194
+ BOND = 19.3816 ANGLE = 21.7993 DIHED = 24.7251
+ 1-4 NB = 15.3462 1-4 EEL = -646.9342 VDWAALS = 2852.9249
+ EELEC = -21388.1624 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59908.1411
+ Density = 0.9902
+ DV/DL = -53.4934
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 294.26 PRESS = 0.0
+ Etot = -15609.3535 EKtot = 3491.5659 EPtot = -19100.9194
+ BOND = 19.3816 ANGLE = 21.7993 DIHED = 24.7251
+ 1-4 NB = 15.3462 1-4 EEL = -646.9342 VDWAALS = 2852.9249
+ EELEC = -21388.1624 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59908.1411
+ Density = 0.9902
+ DV/DL = -53.4934
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 302.61 PRESS = 0.0
+ Etot = -15361.8332 EKtot = 3590.6248 EPtot = -18952.4579
+ BOND = 18.3776 ANGLE = 20.6211 DIHED = 34.4729
+ 1-4 NB = 15.7975 1-4 EEL = -657.6388 VDWAALS = 2766.8908
+ EELEC = -21150.9790 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.5938
+ Density = 0.9865
+ DV/DL = -51.3297
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 302.61 PRESS = 0.0
+ Etot = -15361.8332 EKtot = 3590.6248 EPtot = -18952.4579
+ BOND = 18.3776 ANGLE = 20.6211 DIHED = 34.4729
+ 1-4 NB = 15.7975 1-4 EEL = -657.6388 VDWAALS = 2766.8908
+ EELEC = -21150.9790 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.5938
+ Density = 0.9865
+ DV/DL = -51.3297
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 302.72 PRESS = 0.0
+ Etot = -15400.7588 EKtot = 3591.9092 EPtot = -18992.6680
+ BOND = 23.5240 ANGLE = 24.1696 DIHED = 28.8420
+ 1-4 NB = 14.7849 1-4 EEL = -649.4143 VDWAALS = 2792.8697
+ EELEC = -21227.4439 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.6395
+ Density = 0.9883
+ DV/DL = -53.7252
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 302.72 PRESS = 0.0
+ Etot = -15400.7588 EKtot = 3591.9092 EPtot = -18992.6680
+ BOND = 23.5240 ANGLE = 24.1696 DIHED = 28.8420
+ 1-4 NB = 14.7849 1-4 EEL = -649.4143 VDWAALS = 2792.8697
+ EELEC = -21227.4439 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.6395
+ Density = 0.9883
+ DV/DL = -53.7252
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 300.54 PRESS = 0.0
+ Etot = -15491.5393 EKtot = 3566.0645 EPtot = -19057.6038
+ BOND = 22.9622 ANGLE = 18.8164 DIHED = 25.7568
+ 1-4 NB = 15.8257 1-4 EEL = -657.4426 VDWAALS = 2694.0963
+ EELEC = -21177.6185 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59844.7166
+ Density = 0.9913
+ DV/DL = -52.9525
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 300.54 PRESS = 0.0
+ Etot = -15491.5393 EKtot = 3566.0645 EPtot = -19057.6038
+ BOND = 22.9622 ANGLE = 18.8164 DIHED = 25.7568
+ 1-4 NB = 15.8257 1-4 EEL = -657.4426 VDWAALS = 2694.0963
+ EELEC = -21177.6185 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59844.7166
+ Density = 0.9913
+ DV/DL = -52.9525
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 301.57 PRESS = 0.0
+ Etot = -15337.6845 EKtot = 3578.2449 EPtot = -18915.9293
+ BOND = 25.6061 ANGLE = 20.8105 DIHED = 24.9159
+ 1-4 NB = 15.6607 1-4 EEL = -656.3670 VDWAALS = 2874.2462
+ EELEC = -21220.8017 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60216.2783
+ Density = 0.9852
+ DV/DL = -50.7606
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 301.57 PRESS = 0.0
+ Etot = -15337.6845 EKtot = 3578.2449 EPtot = -18915.9293
+ BOND = 25.6061 ANGLE = 20.8105 DIHED = 24.9159
+ 1-4 NB = 15.6607 1-4 EEL = -656.3670 VDWAALS = 2874.2462
+ EELEC = -21220.8017 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60216.2783
+ Density = 0.9852
+ DV/DL = -50.7606
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 305.73 PRESS = 0.0
+ Etot = -15390.5368 EKtot = 3627.6299 EPtot = -19018.1667
+ BOND = 24.9968 ANGLE = 25.1424 DIHED = 19.3730
+ 1-4 NB = 15.7606 1-4 EEL = -659.6346 VDWAALS = 2698.1301
+ EELEC = -21141.9350 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60226.1463
+ Density = 0.9850
+ DV/DL = -53.6619
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 305.73 PRESS = 0.0
+ Etot = -15390.5368 EKtot = 3627.6299 EPtot = -19018.1667
+ BOND = 24.9968 ANGLE = 25.1424 DIHED = 19.3730
+ 1-4 NB = 15.7606 1-4 EEL = -659.6346 VDWAALS = 2698.1301
+ EELEC = -21141.9350 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60226.1463
+ Density = 0.9850
+ DV/DL = -53.6619
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 293.16 PRESS = 0.0
+ Etot = -15356.9134 EKtot = 3478.5056 EPtot = -18835.4190
+ BOND = 21.1510 ANGLE = 20.6983 DIHED = 19.3469
+ 1-4 NB = 16.3330 1-4 EEL = -653.5301 VDWAALS = 2694.6267
+ EELEC = -20954.0448 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60887.6842
+ Density = 0.9743
+ DV/DL = -57.6148
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 293.16 PRESS = 0.0
+ Etot = -15356.9134 EKtot = 3478.5056 EPtot = -18835.4190
+ BOND = 21.1510 ANGLE = 20.6983 DIHED = 19.3469
+ 1-4 NB = 16.3330 1-4 EEL = -653.5301 VDWAALS = 2694.6267
+ EELEC = -20954.0448 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60887.6842
+ Density = 0.9743
+ DV/DL = -57.6148
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 295.04 PRESS = 0.0
+ Etot = -15472.6656 EKtot = 3500.8513 EPtot = -18973.5170
+ BOND = 29.6342 ANGLE = 17.4710 DIHED = 23.4862
+ 1-4 NB = 13.6351 1-4 EEL = -648.8776 VDWAALS = 2721.2153
+ EELEC = -21130.0811 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60890.8837
+ Density = 0.9743
+ DV/DL = -52.2291
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 295.04 PRESS = 0.0
+ Etot = -15472.6656 EKtot = 3500.8513 EPtot = -18973.5170
+ BOND = 29.6342 ANGLE = 17.4710 DIHED = 23.4862
+ 1-4 NB = 13.6351 1-4 EEL = -648.8776 VDWAALS = 2721.2153
+ EELEC = -21130.0811 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60890.8837
+ Density = 0.9743
+ DV/DL = -52.2291
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 290.50 PRESS = 0.0
+ Etot = -15520.8512 EKtot = 3446.9448 EPtot = -18967.7960
+ BOND = 15.4938 ANGLE = 17.2592 DIHED = 28.0858
+ 1-4 NB = 17.4591 1-4 EEL = -654.9208 VDWAALS = 2694.9915
+ EELEC = -21086.1646 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61059.6821
+ Density = 0.9716
+ DV/DL = -50.4901
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 290.50 PRESS = 0.0
+ Etot = -15520.8512 EKtot = 3446.9448 EPtot = -18967.7960
+ BOND = 15.4938 ANGLE = 17.2592 DIHED = 28.0858
+ 1-4 NB = 17.4591 1-4 EEL = -654.9208 VDWAALS = 2694.9915
+ EELEC = -21086.1646 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61059.6821
+ Density = 0.9716
+ DV/DL = -50.4901
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 299.45 PRESS = 0.0
+ Etot = -15578.5595 EKtot = 3553.1553 EPtot = -19131.7148
+ BOND = 25.1467 ANGLE = 27.7553 DIHED = 12.0695
+ 1-4 NB = 13.6095 1-4 EEL = -645.6493 VDWAALS = 2831.5106
+ EELEC = -21396.1570 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59677.1204
+ Density = 0.9941
+ DV/DL = -52.4124
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 299.45 PRESS = 0.0
+ Etot = -15578.5595 EKtot = 3553.1553 EPtot = -19131.7148
+ BOND = 25.1467 ANGLE = 27.7553 DIHED = 12.0695
+ 1-4 NB = 13.6095 1-4 EEL = -645.6493 VDWAALS = 2831.5106
+ EELEC = -21396.1570 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59677.1204
+ Density = 0.9941
+ DV/DL = -52.4124
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 293.84 PRESS = 0.0
+ Etot = -15580.7391 EKtot = 3486.5142 EPtot = -19067.2533
+ BOND = 23.7968 ANGLE = 19.4405 DIHED = 23.5331
+ 1-4 NB = 16.3322 1-4 EEL = -650.7560 VDWAALS = 2737.9575
+ EELEC = -21237.5574 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59695.4661
+ Density = 0.9938
+ DV/DL = -56.3832
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 293.84 PRESS = 0.0
+ Etot = -15580.7391 EKtot = 3486.5142 EPtot = -19067.2533
+ BOND = 23.7968 ANGLE = 19.4405 DIHED = 23.5331
+ 1-4 NB = 16.3322 1-4 EEL = -650.7560 VDWAALS = 2737.9575
+ EELEC = -21237.5574 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59695.4661
+ Density = 0.9938
+ DV/DL = -56.3832
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.33 PRESS = 0.0
+ Etot = -15496.6955 EKtot = 3528.0202 EPtot = -19024.7157
+ BOND = 21.9393 ANGLE = 24.1329 DIHED = 22.5196
+ 1-4 NB = 15.4486 1-4 EEL = -652.6202 VDWAALS = 2780.2549
+ EELEC = -21236.3908 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60142.2625
+ Density = 0.9864
+ DV/DL = -53.6133
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.83 PRESS = 0.0
+ Etot = 80.9371 EKtot = 45.4865 EPtot = 65.8674
+ BOND = 4.2897 ANGLE = 3.9654 DIHED = 3.7253
+ 1-4 NB = 1.4464 1-4 EEL = 4.3365 VDWAALS = 68.2289
+ EELEC = 108.8827 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 359.2949
+ Density = 0.0059
+ DV/DL = 3.4440
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.33 PRESS = 0.0
+ Etot = -15496.6955 EKtot = 3528.0202 EPtot = -19024.7157
+ BOND = 21.9393 ANGLE = 24.1329 DIHED = 22.5196
+ 1-4 NB = 15.4486 1-4 EEL = -652.6202 VDWAALS = 2780.2549
+ EELEC = -21236.3908 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60142.2625
+ Density = 0.9864
+ DV/DL = -53.6133
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.83 PRESS = 0.0
+ Etot = 80.9371 EKtot = 45.4865 EPtot = 65.8674
+ BOND = 4.2897 ANGLE = 3.9654 DIHED = 3.7253
+ 1-4 NB = 1.4464 1-4 EEL = 4.3365 VDWAALS = 68.2289
+ EELEC = 108.8827 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 359.2949
+ Density = 0.0059
+ DV/DL = 3.4440
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.83 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -53.0788
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -53.0788
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 296.42 PRESS = 0.0
+ Etot = -15601.2740 EKtot = 3517.1521 EPtot = -19118.4261
+ BOND = 29.8117 ANGLE = 17.5339 DIHED = 20.2068
+ 1-4 NB = 16.6527 1-4 EEL = -661.3577 VDWAALS = 2818.9480
+ EELEC = -21360.2214 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.7684
+ Density = 0.9900
+ DV/DL = -57.0495
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 296.42 PRESS = 0.0
+ Etot = -15601.2740 EKtot = 3517.1521 EPtot = -19118.4261
+ BOND = 29.8117 ANGLE = 17.5339 DIHED = 20.2068
+ 1-4 NB = 16.6527 1-4 EEL = -661.3577 VDWAALS = 2818.9480
+ EELEC = -21360.2214 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.7684
+ Density = 0.9900
+ DV/DL = -57.0495
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 292.85 PRESS = 0.0
+ Etot = -15516.4502 EKtot = 3474.8765 EPtot = -18991.3267
+ BOND = 13.7759 ANGLE = 25.8250 DIHED = 21.0317
+ 1-4 NB = 17.3334 1-4 EEL = -646.6575 VDWAALS = 2777.8364
+ EELEC = -21200.4715 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.1584
+ Density = 0.9917
+ DV/DL = -52.0460
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 292.85 PRESS = 0.0
+ Etot = -15516.4502 EKtot = 3474.8765 EPtot = -18991.3267
+ BOND = 13.7759 ANGLE = 25.8250 DIHED = 21.0317
+ 1-4 NB = 17.3334 1-4 EEL = -646.6575 VDWAALS = 2777.8364
+ EELEC = -21200.4715 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.1584
+ Density = 0.9917
+ DV/DL = -52.0460
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 298.13 PRESS = 0.0
+ Etot = -15488.4314 EKtot = 3537.5229 EPtot = -19025.9543
+ BOND = 15.7882 ANGLE = 19.7396 DIHED = 18.9921
+ 1-4 NB = 16.6337 1-4 EEL = -649.5726 VDWAALS = 2817.3570
+ EELEC = -21264.8923 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59825.9800
+ Density = 0.9916
+ DV/DL = -56.9793
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 298.13 PRESS = 0.0
+ Etot = -15488.4314 EKtot = 3537.5229 EPtot = -19025.9543
+ BOND = 15.7882 ANGLE = 19.7396 DIHED = 18.9921
+ 1-4 NB = 16.6337 1-4 EEL = -649.5726 VDWAALS = 2817.3570
+ EELEC = -21264.8923 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59825.9800
+ Density = 0.9916
+ DV/DL = -56.9793
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 294.33 PRESS = 0.0
+ Etot = -15621.4913 EKtot = 3492.3572 EPtot = -19113.8484
+ BOND = 19.4548 ANGLE = 22.4084 DIHED = 24.1781
+ 1-4 NB = 19.4471 1-4 EEL = -658.1553 VDWAALS = 2768.3669
+ EELEC = -21309.5485 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59772.6001
+ Density = 0.9925
+ DV/DL = -59.6679
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 294.33 PRESS = 0.0
+ Etot = -15621.4913 EKtot = 3492.3572 EPtot = -19113.8484
+ BOND = 19.4548 ANGLE = 22.4084 DIHED = 24.1781
+ 1-4 NB = 19.4471 1-4 EEL = -658.1553 VDWAALS = 2768.3669
+ EELEC = -21309.5485 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59772.6001
+ Density = 0.9925
+ DV/DL = -59.6679
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 292.58 PRESS = 0.0
+ Etot = -15553.0130 EKtot = 3471.6357 EPtot = -19024.6488
+ BOND = 26.4987 ANGLE = 20.0101 DIHED = 22.0006
+ 1-4 NB = 13.2623 1-4 EEL = -644.1843 VDWAALS = 2686.2686
+ EELEC = -21148.5048 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59809.1863
+ Density = 0.9919
+ DV/DL = -48.0086
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 292.58 PRESS = 0.0
+ Etot = -15553.0130 EKtot = 3471.6357 EPtot = -19024.6488
+ BOND = 26.4987 ANGLE = 20.0101 DIHED = 22.0006
+ 1-4 NB = 13.2623 1-4 EEL = -644.1843 VDWAALS = 2686.2686
+ EELEC = -21148.5048 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59809.1863
+ Density = 0.9919
+ DV/DL = -48.0086
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 288.34 PRESS = 0.0
+ Etot = -15627.8858 EKtot = 3421.2988 EPtot = -19049.1846
+ BOND = 16.6840 ANGLE = 18.1875 DIHED = 21.1759
+ 1-4 NB = 14.7996 1-4 EEL = -650.0648 VDWAALS = 2802.5188
+ EELEC = -21272.4856 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.1352
+ Density = 0.9889
+ DV/DL = -59.2869
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 288.34 PRESS = 0.0
+ Etot = -15627.8858 EKtot = 3421.2988 EPtot = -19049.1846
+ BOND = 16.6840 ANGLE = 18.1875 DIHED = 21.1759
+ 1-4 NB = 14.7996 1-4 EEL = -650.0648 VDWAALS = 2802.5188
+ EELEC = -21272.4856 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.1352
+ Density = 0.9889
+ DV/DL = -59.2869
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 294.47 PRESS = 0.0
+ Etot = -15541.1036 EKtot = 3494.0640 EPtot = -19035.1675
+ BOND = 19.3783 ANGLE = 17.8999 DIHED = 28.8258
+ 1-4 NB = 17.2995 1-4 EEL = -652.6245 VDWAALS = 2872.7542
+ EELEC = -21338.7008 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.5539
+ Density = 0.9891
+ DV/DL = -50.2970
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 294.47 PRESS = 0.0
+ Etot = -15541.1036 EKtot = 3494.0640 EPtot = -19035.1675
+ BOND = 19.3783 ANGLE = 17.8999 DIHED = 28.8258
+ 1-4 NB = 17.2995 1-4 EEL = -652.6245 VDWAALS = 2872.7542
+ EELEC = -21338.7008 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.5539
+ Density = 0.9891
+ DV/DL = -50.2970
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 299.84 PRESS = 0.0
+ Etot = -15441.4614 EKtot = 3557.7830 EPtot = -18999.2443
+ BOND = 15.7267 ANGLE = 26.2742 DIHED = 24.4431
+ 1-4 NB = 17.8088 1-4 EEL = -651.8835 VDWAALS = 2854.5637
+ EELEC = -21286.1773 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.1442
+ Density = 0.9895
+ DV/DL = -50.0287
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 299.84 PRESS = 0.0
+ Etot = -15441.4614 EKtot = 3557.7830 EPtot = -18999.2443
+ BOND = 15.7267 ANGLE = 26.2742 DIHED = 24.4431
+ 1-4 NB = 17.8088 1-4 EEL = -651.8835 VDWAALS = 2854.5637
+ EELEC = -21286.1773 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.1442
+ Density = 0.9895
+ DV/DL = -50.0287
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 293.73 PRESS = 0.0
+ Etot = -15648.4458 EKtot = 3485.2261 EPtot = -19133.6719
+ BOND = 21.6321 ANGLE = 22.4618 DIHED = 22.2981
+ 1-4 NB = 16.2443 1-4 EEL = -652.3933 VDWAALS = 2818.9779
+ EELEC = -21382.8928 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59611.6504
+ Density = 0.9952
+ DV/DL = -55.3201
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 293.73 PRESS = 0.0
+ Etot = -15648.4458 EKtot = 3485.2261 EPtot = -19133.6719
+ BOND = 21.6321 ANGLE = 22.4618 DIHED = 22.2981
+ 1-4 NB = 16.2443 1-4 EEL = -652.3933 VDWAALS = 2818.9779
+ EELEC = -21382.8928 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59611.6504
+ Density = 0.9952
+ DV/DL = -55.3201
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 295.68 PRESS = 0.0
+ Etot = -15610.0348 EKtot = 3508.3857 EPtot = -19118.4205
+ BOND = 16.1529 ANGLE = 22.1062 DIHED = 21.7920
+ 1-4 NB = 15.7455 1-4 EEL = -649.1458 VDWAALS = 2738.0023
+ EELEC = -21283.0735 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59750.4925
+ Density = 0.9929
+ DV/DL = -47.0759
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 295.68 PRESS = 0.0
+ Etot = -15610.0348 EKtot = 3508.3857 EPtot = -19118.4205
+ BOND = 16.1529 ANGLE = 22.1062 DIHED = 21.7920
+ 1-4 NB = 15.7455 1-4 EEL = -649.1458 VDWAALS = 2738.0023
+ EELEC = -21283.0735 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59750.4925
+ Density = 0.9929
+ DV/DL = -47.0759
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 290.60 PRESS = 0.0
+ Etot = -15498.0303 EKtot = 3448.1492 EPtot = -18946.1795
+ BOND = 20.9655 ANGLE = 28.2009 DIHED = 22.6257
+ 1-4 NB = 13.6825 1-4 EEL = -647.8432 VDWAALS = 2710.2390
+ EELEC = -21094.0499 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.8319
+ Density = 0.9849
+ DV/DL = -51.6399
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 290.60 PRESS = 0.0
+ Etot = -15498.0303 EKtot = 3448.1492 EPtot = -18946.1795
+ BOND = 20.9655 ANGLE = 28.2009 DIHED = 22.6257
+ 1-4 NB = 13.6825 1-4 EEL = -647.8432 VDWAALS = 2710.2390
+ EELEC = -21094.0499 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.8319
+ Density = 0.9849
+ DV/DL = -51.6399
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 295.23 PRESS = 0.0
+ Etot = -15512.5545 EKtot = 3503.1096 EPtot = -19015.6641
+ BOND = 19.5754 ANGLE = 22.3745 DIHED = 31.0454
+ 1-4 NB = 16.2272 1-4 EEL = -650.0571 VDWAALS = 2724.8931
+ EELEC = -21179.7225 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59754.6586
+ Density = 0.9928
+ DV/DL = -53.3951
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 295.23 PRESS = 0.0
+ Etot = -15512.5545 EKtot = 3503.1096 EPtot = -19015.6641
+ BOND = 19.5754 ANGLE = 22.3745 DIHED = 31.0454
+ 1-4 NB = 16.2272 1-4 EEL = -650.0571 VDWAALS = 2724.8931
+ EELEC = -21179.7225 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59754.6586
+ Density = 0.9928
+ DV/DL = -53.3951
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 294.33 PRESS = 0.0
+ Etot = -15643.8365 EKtot = 3492.4316 EPtot = -19136.2682
+ BOND = 17.9881 ANGLE = 22.5498 DIHED = 19.6563
+ 1-4 NB = 15.0190 1-4 EEL = -648.7359 VDWAALS = 2887.9931
+ EELEC = -21450.7387 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59415.2719
+ Density = 0.9985
+ DV/DL = -55.9083
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 294.33 PRESS = 0.0
+ Etot = -15643.8365 EKtot = 3492.4316 EPtot = -19136.2682
+ BOND = 17.9881 ANGLE = 22.5498 DIHED = 19.6563
+ 1-4 NB = 15.0190 1-4 EEL = -648.7359 VDWAALS = 2887.9931
+ EELEC = -21450.7387 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59415.2719
+ Density = 0.9985
+ DV/DL = -55.9083
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 291.19 PRESS = 0.0
+ Etot = -15599.8919 EKtot = 3455.1436 EPtot = -19055.0355
+ BOND = 22.7120 ANGLE = 19.5934 DIHED = 20.5267
+ 1-4 NB = 14.7678 1-4 EEL = -655.4026 VDWAALS = 2750.8257
+ EELEC = -21228.0585 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.0949
+ Density = 0.9928
+ DV/DL = -53.6956
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 291.19 PRESS = 0.0
+ Etot = -15599.8919 EKtot = 3455.1436 EPtot = -19055.0355
+ BOND = 22.7120 ANGLE = 19.5934 DIHED = 20.5267
+ 1-4 NB = 14.7678 1-4 EEL = -655.4026 VDWAALS = 2750.8257
+ EELEC = -21228.0585 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.0949
+ Density = 0.9928
+ DV/DL = -53.6956
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 296.69 PRESS = 0.0
+ Etot = -15431.9842 EKtot = 3520.4395 EPtot = -18952.4237
+ BOND = 14.4456 ANGLE = 22.0486 DIHED = 25.1547
+ 1-4 NB = 14.9207 1-4 EEL = -653.0208 VDWAALS = 2758.4076
+ EELEC = -21134.3801 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.3566
+ Density = 0.9892
+ DV/DL = -57.1724
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 296.69 PRESS = 0.0
+ Etot = -15431.9842 EKtot = 3520.4395 EPtot = -18952.4237
+ BOND = 14.4456 ANGLE = 22.0486 DIHED = 25.1547
+ 1-4 NB = 14.9207 1-4 EEL = -653.0208 VDWAALS = 2758.4076
+ EELEC = -21134.3801 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.3566
+ Density = 0.9892
+ DV/DL = -57.1724
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 305.10 PRESS = 0.0
+ Etot = -15334.4221 EKtot = 3620.1367 EPtot = -18954.5588
+ BOND = 18.3006 ANGLE = 25.9042 DIHED = 23.9160
+ 1-4 NB = 14.1013 1-4 EEL = -649.8655 VDWAALS = 2750.9923
+ EELEC = -21137.9077 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60314.3909
+ Density = 0.9836
+ DV/DL = -56.0181
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 305.10 PRESS = 0.0
+ Etot = -15334.4221 EKtot = 3620.1367 EPtot = -18954.5588
+ BOND = 18.3006 ANGLE = 25.9042 DIHED = 23.9160
+ 1-4 NB = 14.1013 1-4 EEL = -649.8655 VDWAALS = 2750.9923
+ EELEC = -21137.9077 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60314.3909
+ Density = 0.9836
+ DV/DL = -56.0181
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 303.86 PRESS = 0.0
+ Etot = -15305.0612 EKtot = 3605.5068 EPtot = -18910.5680
+ BOND = 27.0796 ANGLE = 20.1193 DIHED = 19.3283
+ 1-4 NB = 15.3517 1-4 EEL = -649.1278 VDWAALS = 2833.8036
+ EELEC = -21177.1228 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.1529
+ Density = 0.9892
+ DV/DL = -50.6709
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 303.86 PRESS = 0.0
+ Etot = -15305.0612 EKtot = 3605.5068 EPtot = -18910.5680
+ BOND = 27.0796 ANGLE = 20.1193 DIHED = 19.3283
+ 1-4 NB = 15.3517 1-4 EEL = -649.1278 VDWAALS = 2833.8036
+ EELEC = -21177.1228 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.1529
+ Density = 0.9892
+ DV/DL = -50.6709
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 298.38 PRESS = 0.0
+ Etot = -15540.3034 EKtot = 3540.4204 EPtot = -19080.7238
+ BOND = 27.2521 ANGLE = 17.7085 DIHED = 28.3477
+ 1-4 NB = 15.3432 1-4 EEL = -655.8998 VDWAALS = 2737.0511
+ EELEC = -21250.5267 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60078.6434
+ Density = 0.9874
+ DV/DL = -51.2198
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 298.38 PRESS = 0.0
+ Etot = -15540.3034 EKtot = 3540.4204 EPtot = -19080.7238
+ BOND = 27.2521 ANGLE = 17.7085 DIHED = 28.3477
+ 1-4 NB = 15.3432 1-4 EEL = -655.8998 VDWAALS = 2737.0511
+ EELEC = -21250.5267 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60078.6434
+ Density = 0.9874
+ DV/DL = -51.2198
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 299.59 PRESS = 0.0
+ Etot = -15438.5519 EKtot = 3554.8086 EPtot = -18993.3604
+ BOND = 24.7421 ANGLE = 27.2820 DIHED = 22.4852
+ 1-4 NB = 16.1007 1-4 EEL = -659.7480 VDWAALS = 2748.5899
+ EELEC = -21172.8122 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60325.1189
+ Density = 0.9834
+ DV/DL = -47.9246
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 299.59 PRESS = 0.0
+ Etot = -15438.5519 EKtot = 3554.8086 EPtot = -18993.3604
+ BOND = 24.7421 ANGLE = 27.2820 DIHED = 22.4852
+ 1-4 NB = 16.1007 1-4 EEL = -659.7480 VDWAALS = 2748.5899
+ EELEC = -21172.8122 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60325.1189
+ Density = 0.9834
+ DV/DL = -47.9246
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 300.55 PRESS = 0.0
+ Etot = -15510.6426 EKtot = 3566.2290 EPtot = -19076.8716
+ BOND = 15.1234 ANGLE = 24.1837 DIHED = 16.8050
+ 1-4 NB = 17.9016 1-4 EEL = -653.3529 VDWAALS = 2813.6156
+ EELEC = -21311.1480 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.1057
+ Density = 0.9869
+ DV/DL = -54.1086
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 300.55 PRESS = 0.0
+ Etot = -15510.6426 EKtot = 3566.2290 EPtot = -19076.8716
+ BOND = 15.1234 ANGLE = 24.1837 DIHED = 16.8050
+ 1-4 NB = 17.9016 1-4 EEL = -653.3529 VDWAALS = 2813.6156
+ EELEC = -21311.1480 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.1057
+ Density = 0.9869
+ DV/DL = -54.1086
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 298.17 PRESS = 0.0
+ Etot = -15546.3264 EKtot = 3537.9075 EPtot = -19084.2339
+ BOND = 25.0437 ANGLE = 16.5003 DIHED = 16.7082
+ 1-4 NB = 15.5969 1-4 EEL = -655.3433 VDWAALS = 2714.1302
+ EELEC = -21216.8699 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.2931
+ Density = 0.9869
+ DV/DL = -54.7259
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 298.17 PRESS = 0.0
+ Etot = -15546.3264 EKtot = 3537.9075 EPtot = -19084.2339
+ BOND = 25.0437 ANGLE = 16.5003 DIHED = 16.7082
+ 1-4 NB = 15.5969 1-4 EEL = -655.3433 VDWAALS = 2714.1302
+ EELEC = -21216.8699 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.2931
+ Density = 0.9869
+ DV/DL = -54.7259
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 299.09 PRESS = 0.0
+ Etot = -15485.8070 EKtot = 3548.8203 EPtot = -19034.6273
+ BOND = 21.8671 ANGLE = 26.5736 DIHED = 27.0061
+ 1-4 NB = 14.5961 1-4 EEL = -650.9985 VDWAALS = 2814.0415
+ EELEC = -21287.7132 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.9934
+ Density = 0.9909
+ DV/DL = -60.1007
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 299.09 PRESS = 0.0
+ Etot = -15485.8070 EKtot = 3548.8203 EPtot = -19034.6273
+ BOND = 21.8671 ANGLE = 26.5736 DIHED = 27.0061
+ 1-4 NB = 14.5961 1-4 EEL = -650.9985 VDWAALS = 2814.0415
+ EELEC = -21287.7132 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.9934
+ Density = 0.9909
+ DV/DL = -60.1007
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 296.20 PRESS = 0.0
+ Etot = -15476.0253 EKtot = 3514.5293 EPtot = -18990.5546
+ BOND = 23.5418 ANGLE = 17.2082 DIHED = 23.5995
+ 1-4 NB = 18.1119 1-4 EEL = -656.4986 VDWAALS = 2790.1962
+ EELEC = -21206.7136 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60090.0063
+ Density = 0.9872
+ DV/DL = -55.1267
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 296.20 PRESS = 0.0
+ Etot = -15476.0253 EKtot = 3514.5293 EPtot = -18990.5546
+ BOND = 23.5418 ANGLE = 17.2082 DIHED = 23.5995
+ 1-4 NB = 18.1119 1-4 EEL = -656.4986 VDWAALS = 2790.1962
+ EELEC = -21206.7136 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60090.0063
+ Density = 0.9872
+ DV/DL = -55.1267
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 300.74 PRESS = 0.0
+ Etot = -15435.2810 EKtot = 3568.4409 EPtot = -19003.7220
+ BOND = 13.7576 ANGLE = 24.1043 DIHED = 21.3306
+ 1-4 NB = 15.3241 1-4 EEL = -651.3397 VDWAALS = 2712.3135
+ EELEC = -21139.2124 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60363.2437
+ Density = 0.9828
+ DV/DL = -57.5320
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 300.74 PRESS = 0.0
+ Etot = -15435.2810 EKtot = 3568.4409 EPtot = -19003.7220
+ BOND = 13.7576 ANGLE = 24.1043 DIHED = 21.3306
+ 1-4 NB = 15.3241 1-4 EEL = -651.3397 VDWAALS = 2712.3135
+ EELEC = -21139.2124 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60363.2437
+ Density = 0.9828
+ DV/DL = -57.5320
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15373.8179 EKtot = 3531.7764 EPtot = -18905.5943
+ BOND = 17.6346 ANGLE = 20.8197 DIHED = 30.8459
+ 1-4 NB = 15.0589 1-4 EEL = -647.5235 VDWAALS = 2648.1053
+ EELEC = -20990.5351 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60508.7419
+ Density = 0.9804
+ DV/DL = -52.8025
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15373.8179 EKtot = 3531.7764 EPtot = -18905.5943
+ BOND = 17.6346 ANGLE = 20.8197 DIHED = 30.8459
+ 1-4 NB = 15.0589 1-4 EEL = -647.5235 VDWAALS = 2648.1053
+ EELEC = -20990.5351 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60508.7419
+ Density = 0.9804
+ DV/DL = -52.8025
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 300.13 PRESS = 0.0
+ Etot = -15390.9521 EKtot = 3561.2405 EPtot = -18952.1926
+ BOND = 26.8632 ANGLE = 21.4446 DIHED = 20.3568
+ 1-4 NB = 16.2616 1-4 EEL = -651.9186 VDWAALS = 2713.3512
+ EELEC = -21098.5516 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60485.2974
+ Density = 0.9808
+ DV/DL = -59.9822
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 300.13 PRESS = 0.0
+ Etot = -15390.9521 EKtot = 3561.2405 EPtot = -18952.1926
+ BOND = 26.8632 ANGLE = 21.4446 DIHED = 20.3568
+ 1-4 NB = 16.2616 1-4 EEL = -651.9186 VDWAALS = 2713.3512
+ EELEC = -21098.5516 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60485.2974
+ Density = 0.9808
+ DV/DL = -59.9822
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 290.92 PRESS = 0.0
+ Etot = -15617.9904 EKtot = 3451.9673 EPtot = -19069.9577
+ BOND = 15.9216 ANGLE = 19.8063 DIHED = 25.9439
+ 1-4 NB = 15.7624 1-4 EEL = -653.1060 VDWAALS = 2832.5648
+ EELEC = -21326.8506 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.8186
+ Density = 0.9827
+ DV/DL = -49.4407
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 290.92 PRESS = 0.0
+ Etot = -15617.9904 EKtot = 3451.9673 EPtot = -19069.9577
+ BOND = 15.9216 ANGLE = 19.8063 DIHED = 25.9439
+ 1-4 NB = 15.7624 1-4 EEL = -653.1060 VDWAALS = 2832.5648
+ EELEC = -21326.8506 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.8186
+ Density = 0.9827
+ DV/DL = -49.4407
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 293.32 PRESS = 0.0
+ Etot = -15565.2994 EKtot = 3480.3599 EPtot = -19045.6592
+ BOND = 24.9563 ANGLE = 28.6632 DIHED = 24.2303
+ 1-4 NB = 15.4592 1-4 EEL = -656.7972 VDWAALS = 2809.8998
+ EELEC = -21292.0709 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60491.1834
+ Density = 0.9807
+ DV/DL = -56.8047
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 293.32 PRESS = 0.0
+ Etot = -15565.2994 EKtot = 3480.3599 EPtot = -19045.6592
+ BOND = 24.9563 ANGLE = 28.6632 DIHED = 24.2303
+ 1-4 NB = 15.4592 1-4 EEL = -656.7972 VDWAALS = 2809.8998
+ EELEC = -21292.0709 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60491.1834
+ Density = 0.9807
+ DV/DL = -56.8047
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 289.10 PRESS = 0.0
+ Etot = -15553.8602 EKtot = 3430.3005 EPtot = -18984.1608
+ BOND = 26.4384 ANGLE = 18.2160 DIHED = 22.6187
+ 1-4 NB = 15.0992 1-4 EEL = -655.0458 VDWAALS = 2793.7526
+ EELEC = -21205.2400 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60321.7771
+ Density = 0.9834
+ DV/DL = -56.3634
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 289.10 PRESS = 0.0
+ Etot = -15553.8602 EKtot = 3430.3005 EPtot = -18984.1608
+ BOND = 26.4384 ANGLE = 18.2160 DIHED = 22.6187
+ 1-4 NB = 15.0992 1-4 EEL = -655.0458 VDWAALS = 2793.7526
+ EELEC = -21205.2400 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60321.7771
+ Density = 0.9834
+ DV/DL = -56.3634
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 301.32 PRESS = 0.0
+ Etot = -15430.7998 EKtot = 3575.3213 EPtot = -19006.1211
+ BOND = 22.1867 ANGLE = 25.7186 DIHED = 26.4449
+ 1-4 NB = 14.4984 1-4 EEL = -650.3617 VDWAALS = 2767.0139
+ EELEC = -21211.6220 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.4613
+ Density = 0.9883
+ DV/DL = -56.3331
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 301.32 PRESS = 0.0
+ Etot = -15430.7998 EKtot = 3575.3213 EPtot = -19006.1211
+ BOND = 22.1867 ANGLE = 25.7186 DIHED = 26.4449
+ 1-4 NB = 14.4984 1-4 EEL = -650.3617 VDWAALS = 2767.0139
+ EELEC = -21211.6220 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.4613
+ Density = 0.9883
+ DV/DL = -56.3331
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 300.09 PRESS = 0.0
+ Etot = -15505.2066 EKtot = 3560.7461 EPtot = -19065.9527
+ BOND = 18.0212 ANGLE = 19.6188 DIHED = 19.5460
+ 1-4 NB = 14.7321 1-4 EEL = -649.0746 VDWAALS = 2770.4451
+ EELEC = -21259.2412 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.5750
+ Density = 0.9825
+ DV/DL = -55.0307
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 300.09 PRESS = 0.0
+ Etot = -15505.2061 EKtot = 3560.7466 EPtot = -19065.9527
+ BOND = 18.0212 ANGLE = 19.6188 DIHED = 19.5460
+ 1-4 NB = 14.7321 1-4 EEL = -649.0746 VDWAALS = 2770.4451
+ EELEC = -21259.2412 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.5750
+ Density = 0.9825
+ DV/DL = -55.0307
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 297.07 PRESS = 0.0
+ Etot = -15593.2462 EKtot = 3524.8423 EPtot = -19118.0884
+ BOND = 17.1025 ANGLE = 24.5763 DIHED = 20.3358
+ 1-4 NB = 15.2736 1-4 EEL = -656.7237 VDWAALS = 2790.5180
+ EELEC = -21329.1709 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.7306
+ Density = 0.9889
+ DV/DL = -52.0849
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 297.07 PRESS = 0.0
+ Etot = -15593.2462 EKtot = 3524.8423 EPtot = -19118.0884
+ BOND = 17.1025 ANGLE = 24.5763 DIHED = 20.3358
+ 1-4 NB = 15.2736 1-4 EEL = -656.7237 VDWAALS = 2790.5180
+ EELEC = -21329.1709 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.7306
+ Density = 0.9889
+ DV/DL = -52.0849
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 305.19 PRESS = 0.0
+ Etot = -15447.7861 EKtot = 3621.2405 EPtot = -19069.0265
+ BOND = 14.2068 ANGLE = 25.5463 DIHED = 27.7543
+ 1-4 NB = 17.2749 1-4 EEL = -653.5604 VDWAALS = 2656.5292
+ EELEC = -21156.7775 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.3592
+ Density = 0.9885
+ DV/DL = -56.0252
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 305.19 PRESS = 0.0
+ Etot = -15447.7861 EKtot = 3621.2405 EPtot = -19069.0265
+ BOND = 14.2068 ANGLE = 25.5463 DIHED = 27.7543
+ 1-4 NB = 17.2749 1-4 EEL = -653.5604 VDWAALS = 2656.5292
+ EELEC = -21156.7775 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.3592
+ Density = 0.9885
+ DV/DL = -56.0252
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 294.94 PRESS = 0.0
+ Etot = -15628.6199 EKtot = 3499.6562 EPtot = -19128.2762
+ BOND = 23.3273 ANGLE = 17.2743 DIHED = 26.2546
+ 1-4 NB = 12.9414 1-4 EEL = -650.8455 VDWAALS = 2792.4068
+ EELEC = -21349.6351 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59505.0204
+ Density = 0.9969
+ DV/DL = -53.3086
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 294.94 PRESS = 0.0
+ Etot = -15628.6199 EKtot = 3499.6562 EPtot = -19128.2762
+ BOND = 23.3273 ANGLE = 17.2743 DIHED = 26.2546
+ 1-4 NB = 12.9414 1-4 EEL = -650.8455 VDWAALS = 2792.4068
+ EELEC = -21349.6351 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59505.0204
+ Density = 0.9969
+ DV/DL = -53.3086
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 302.31 PRESS = 0.0
+ Etot = -15584.4029 EKtot = 3587.1028 EPtot = -19171.5057
+ BOND = 14.9016 ANGLE = 25.3921 DIHED = 22.1858
+ 1-4 NB = 17.2727 1-4 EEL = -654.4542 VDWAALS = 2893.3359
+ EELEC = -21490.1395 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.0778
+ Density = 0.9897
+ DV/DL = -59.3689
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 302.31 PRESS = 0.0
+ Etot = -15584.4029 EKtot = 3587.1028 EPtot = -19171.5057
+ BOND = 14.9016 ANGLE = 25.3921 DIHED = 22.1858
+ 1-4 NB = 17.2727 1-4 EEL = -654.4542 VDWAALS = 2893.3359
+ EELEC = -21490.1395 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.0778
+ Density = 0.9897
+ DV/DL = -59.3689
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 292.97 PRESS = 0.0
+ Etot = -15505.2459 EKtot = 3476.2009 EPtot = -18981.4469
+ BOND = 23.6281 ANGLE = 21.9849 DIHED = 24.6164
+ 1-4 NB = 16.5294 1-4 EEL = -655.1724 VDWAALS = 2772.6720
+ EELEC = -21185.7054 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.3031
+ Density = 0.9845
+ DV/DL = -51.3118
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 292.97 PRESS = 0.0
+ Etot = -15505.2459 EKtot = 3476.2009 EPtot = -18981.4469
+ BOND = 23.6281 ANGLE = 21.9849 DIHED = 24.6164
+ 1-4 NB = 16.5294 1-4 EEL = -655.1724 VDWAALS = 2772.6720
+ EELEC = -21185.7054 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.3031
+ Density = 0.9845
+ DV/DL = -51.3118
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 298.79 PRESS = 0.0
+ Etot = -15505.8837 EKtot = 3545.3457 EPtot = -19051.2294
+ BOND = 30.3940 ANGLE = 23.3696 DIHED = 25.4765
+ 1-4 NB = 15.8812 1-4 EEL = -650.3869 VDWAALS = 2708.4549
+ EELEC = -21204.4188 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59736.0467
+ Density = 0.9931
+ DV/DL = -51.2423
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 298.79 PRESS = 0.0
+ Etot = -15505.8837 EKtot = 3545.3457 EPtot = -19051.2294
+ BOND = 30.3940 ANGLE = 23.3696 DIHED = 25.4765
+ 1-4 NB = 15.8812 1-4 EEL = -650.3869 VDWAALS = 2708.4549
+ EELEC = -21204.4188 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59736.0467
+ Density = 0.9931
+ DV/DL = -51.2423
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 297.76 PRESS = 0.0
+ Etot = -15446.4530 EKtot = 3533.0857 EPtot = -18979.5387
+ BOND = 23.5812 ANGLE = 22.3438 DIHED = 24.7512
+ 1-4 NB = 15.1131 1-4 EEL = -651.5796 VDWAALS = 2794.7634
+ EELEC = -21208.5119 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59839.2993
+ Density = 0.9914
+ DV/DL = -51.6728
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 297.76 PRESS = 0.0
+ Etot = -15446.4530 EKtot = 3533.0857 EPtot = -18979.5387
+ BOND = 23.5812 ANGLE = 22.3438 DIHED = 24.7512
+ 1-4 NB = 15.1131 1-4 EEL = -651.5796 VDWAALS = 2794.7634
+ EELEC = -21208.5119 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59839.2993
+ Density = 0.9914
+ DV/DL = -51.6728
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 298.21 PRESS = 0.0
+ Etot = -15510.6529 EKtot = 3538.4438 EPtot = -19049.0968
+ BOND = 17.8725 ANGLE = 25.7206 DIHED = 24.0508
+ 1-4 NB = 14.7203 1-4 EEL = -654.7691 VDWAALS = 2689.7017
+ EELEC = -21166.3937 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59498.0144
+ Density = 0.9971
+ DV/DL = -58.7778
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 298.21 PRESS = 0.0
+ Etot = -15510.6529 EKtot = 3538.4438 EPtot = -19049.0968
+ BOND = 17.8725 ANGLE = 25.7206 DIHED = 24.0508
+ 1-4 NB = 14.7203 1-4 EEL = -654.7691 VDWAALS = 2689.7017
+ EELEC = -21166.3937 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59498.0144
+ Density = 0.9971
+ DV/DL = -58.7778
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 304.12 PRESS = 0.0
+ Etot = -15515.8913 EKtot = 3608.5022 EPtot = -19124.3935
+ BOND = 18.9612 ANGLE = 20.8965 DIHED = 17.1551
+ 1-4 NB = 14.7367 1-4 EEL = -647.8344 VDWAALS = 2860.2921
+ EELEC = -21408.6007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.3652
+ Density = 0.9928
+ DV/DL = -49.6481
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 304.12 PRESS = 0.0
+ Etot = -15515.8913 EKtot = 3608.5022 EPtot = -19124.3935
+ BOND = 18.9612 ANGLE = 20.8965 DIHED = 17.1551
+ 1-4 NB = 14.7367 1-4 EEL = -647.8344 VDWAALS = 2860.2921
+ EELEC = -21408.6007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.3652
+ Density = 0.9928
+ DV/DL = -49.6481
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 292.25 PRESS = 0.0
+ Etot = -15609.7573 EKtot = 3467.6541 EPtot = -19077.4114
+ BOND = 26.7977 ANGLE = 25.6690 DIHED = 22.9008
+ 1-4 NB = 15.3825 1-4 EEL = -654.3908 VDWAALS = 2854.3195
+ EELEC = -21368.0900 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59638.6657
+ Density = 0.9947
+ DV/DL = -58.2903
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 292.25 PRESS = 0.0
+ Etot = -15609.7573 EKtot = 3467.6541 EPtot = -19077.4114
+ BOND = 26.7977 ANGLE = 25.6690 DIHED = 22.9008
+ 1-4 NB = 15.3825 1-4 EEL = -654.3908 VDWAALS = 2854.3195
+ EELEC = -21368.0900 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59638.6657
+ Density = 0.9947
+ DV/DL = -58.2903
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 295.92 PRESS = 0.0
+ Etot = -15569.5902 EKtot = 3511.2046 EPtot = -19080.7948
+ BOND = 22.8175 ANGLE = 20.5491 DIHED = 23.4937
+ 1-4 NB = 12.8276 1-4 EEL = -651.8101 VDWAALS = 2739.9139
+ EELEC = -21248.5863 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59726.0170
+ Density = 0.9933
+ DV/DL = -56.5074
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 295.92 PRESS = 0.0
+ Etot = -15569.5902 EKtot = 3511.2046 EPtot = -19080.7948
+ BOND = 22.8175 ANGLE = 20.5491 DIHED = 23.4937
+ 1-4 NB = 12.8276 1-4 EEL = -651.8101 VDWAALS = 2739.9139
+ EELEC = -21248.5863 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59726.0170
+ Density = 0.9933
+ DV/DL = -56.5074
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 299.58 PRESS = 0.0
+ Etot = -15524.5617 EKtot = 3554.7229 EPtot = -19079.2846
+ BOND = 18.2723 ANGLE = 25.6008 DIHED = 16.9075
+ 1-4 NB = 15.0279 1-4 EEL = -651.4158 VDWAALS = 2758.7034
+ EELEC = -21262.3808 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.6292
+ Density = 0.9880
+ DV/DL = -52.7669
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 299.58 PRESS = 0.0
+ Etot = -15524.5617 EKtot = 3554.7229 EPtot = -19079.2846
+ BOND = 18.2723 ANGLE = 25.6008 DIHED = 16.9075
+ 1-4 NB = 15.0279 1-4 EEL = -651.4158 VDWAALS = 2758.7034
+ EELEC = -21262.3808 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.6292
+ Density = 0.9880
+ DV/DL = -52.7669
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 301.25 PRESS = 0.0
+ Etot = -15486.6312 EKtot = 3574.4612 EPtot = -19061.0924
+ BOND = 21.4274 ANGLE = 27.8660 DIHED = 21.0794
+ 1-4 NB = 15.6263 1-4 EEL = -646.4150 VDWAALS = 2803.5743
+ EELEC = -21304.2509 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.2705
+ Density = 0.9891
+ DV/DL = -49.3618
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 301.25 PRESS = 0.0
+ Etot = -15486.6312 EKtot = 3574.4612 EPtot = -19061.0924
+ BOND = 21.4274 ANGLE = 27.8660 DIHED = 21.0794
+ 1-4 NB = 15.6263 1-4 EEL = -646.4150 VDWAALS = 2803.5743
+ EELEC = -21304.2509 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.2705
+ Density = 0.9891
+ DV/DL = -49.3618
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 299.06 PRESS = 0.0
+ Etot = -15461.4040 EKtot = 3548.5112 EPtot = -19009.9152
+ BOND = 23.9674 ANGLE = 16.7367 DIHED = 23.1464
+ 1-4 NB = 16.8681 1-4 EEL = -659.6704 VDWAALS = 2864.9175
+ EELEC = -21295.8809 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59577.0995
+ Density = 0.9957
+ DV/DL = -55.1925
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 299.06 PRESS = 0.0
+ Etot = -15461.4040 EKtot = 3548.5112 EPtot = -19009.9152
+ BOND = 23.9674 ANGLE = 16.7367 DIHED = 23.1464
+ 1-4 NB = 16.8681 1-4 EEL = -659.6704 VDWAALS = 2864.9175
+ EELEC = -21295.8809 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59577.0995
+ Density = 0.9957
+ DV/DL = -55.1925
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 300.97 PRESS = 0.0
+ Etot = -15452.6234 EKtot = 3571.2207 EPtot = -19023.8441
+ BOND = 17.7377 ANGLE = 23.1674 DIHED = 23.8013
+ 1-4 NB = 14.1896 1-4 EEL = -653.8771 VDWAALS = 2711.9469
+ EELEC = -21160.8098 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59824.2197
+ Density = 0.9916
+ DV/DL = -48.9045
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 300.97 PRESS = 0.0
+ Etot = -15452.6234 EKtot = 3571.2207 EPtot = -19023.8441
+ BOND = 17.7377 ANGLE = 23.1674 DIHED = 23.8013
+ 1-4 NB = 14.1896 1-4 EEL = -653.8771 VDWAALS = 2711.9469
+ EELEC = -21160.8098 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59824.2197
+ Density = 0.9916
+ DV/DL = -48.9045
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 290.88 PRESS = 0.0
+ Etot = -15545.3070 EKtot = 3451.3855 EPtot = -18996.6925
+ BOND = 20.7006 ANGLE = 21.9518 DIHED = 20.1792
+ 1-4 NB = 16.8314 1-4 EEL = -654.1745 VDWAALS = 2668.6210
+ EELEC = -21090.8020 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60360.4105
+ Density = 0.9828
+ DV/DL = -57.2299
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 290.88 PRESS = 0.0
+ Etot = -15545.3070 EKtot = 3451.3855 EPtot = -18996.6925
+ BOND = 20.7006 ANGLE = 21.9518 DIHED = 20.1792
+ 1-4 NB = 16.8314 1-4 EEL = -654.1745 VDWAALS = 2668.6210
+ EELEC = -21090.8020 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60360.4105
+ Density = 0.9828
+ DV/DL = -57.2299
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 298.04 PRESS = 0.0
+ Etot = -15531.8947 EKtot = 3536.4521 EPtot = -19068.3469
+ BOND = 20.2494 ANGLE = 26.9451 DIHED = 24.8993
+ 1-4 NB = 13.8153 1-4 EEL = -650.2554 VDWAALS = 2770.1107
+ EELEC = -21274.1113 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60435.6003
+ Density = 0.9816
+ DV/DL = -54.2736
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 298.04 PRESS = 0.0
+ Etot = -15531.8947 EKtot = 3536.4521 EPtot = -19068.3469
+ BOND = 20.2494 ANGLE = 26.9451 DIHED = 24.8993
+ 1-4 NB = 13.8153 1-4 EEL = -650.2554 VDWAALS = 2770.1107
+ EELEC = -21274.1113 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60435.6003
+ Density = 0.9816
+ DV/DL = -54.2736
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 299.79 PRESS = 0.0
+ Etot = -15465.0568 EKtot = 3557.2141 EPtot = -19022.2709
+ BOND = 16.1796 ANGLE = 30.8195 DIHED = 27.4644
+ 1-4 NB = 14.0450 1-4 EEL = -653.4721 VDWAALS = 2864.1804
+ EELEC = -21321.4877 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.8176
+ Density = 0.9868
+ DV/DL = -54.5834
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 299.79 PRESS = 0.0
+ Etot = -15465.0568 EKtot = 3557.2141 EPtot = -19022.2709
+ BOND = 16.1796 ANGLE = 30.8195 DIHED = 27.4644
+ 1-4 NB = 14.0450 1-4 EEL = -653.4721 VDWAALS = 2864.1804
+ EELEC = -21321.4877 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.8176
+ Density = 0.9868
+ DV/DL = -54.5834
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.04 PRESS = 0.0
+ Etot = -15454.7607 EKtot = 3536.3562 EPtot = -18991.1169
+ BOND = 22.8622 ANGLE = 24.4930 DIHED = 39.0759
+ 1-4 NB = 16.2881 1-4 EEL = -650.5834 VDWAALS = 2758.7542
+ EELEC = -21202.0069 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.4540
+ Density = 0.9881
+ DV/DL = -57.1788
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.04 PRESS = 0.0
+ Etot = -15454.7607 EKtot = 3536.3562 EPtot = -18991.1169
+ BOND = 22.8622 ANGLE = 24.4930 DIHED = 39.0759
+ 1-4 NB = 16.2881 1-4 EEL = -650.5834 VDWAALS = 2758.7542
+ EELEC = -21202.0069 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.4540
+ Density = 0.9881
+ DV/DL = -57.1788
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 297.61 PRESS = 0.0
+ Etot = -15503.1760 EKtot = 3531.3472 EPtot = -19034.5233
+ BOND = 21.2982 ANGLE = 23.6995 DIHED = 22.2609
+ 1-4 NB = 15.6671 1-4 EEL = -653.0519 VDWAALS = 2782.3331
+ EELEC = -21246.7302 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60001.0201
+ Density = 0.9887
+ DV/DL = -53.7940
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.85 PRESS = 0.0
+ Etot = 79.0492 EKtot = 45.7260 EPtot = 64.7309
+ BOND = 4.1381 ANGLE = 3.8745 DIHED = 3.6667
+ 1-4 NB = 1.4592 1-4 EEL = 4.1679 VDWAALS = 68.8905
+ EELEC = 106.6021 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 302.5655
+ Density = 0.0050
+ DV/DL = 3.4467
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 297.61 PRESS = 0.0
+ Etot = -15503.1760 EKtot = 3531.3472 EPtot = -19034.5233
+ BOND = 21.2982 ANGLE = 23.6995 DIHED = 22.2609
+ 1-4 NB = 15.6671 1-4 EEL = -653.0519 VDWAALS = 2782.3331
+ EELEC = -21246.7302 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60001.0201
+ Density = 0.9887
+ DV/DL = -53.7940
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.85 PRESS = 0.0
+ Etot = 79.0492 EKtot = 45.7260 EPtot = 64.7309
+ BOND = 4.1381 ANGLE = 3.8745 DIHED = 3.6667
+ 1-4 NB = 1.4592 1-4 EEL = 4.1679 VDWAALS = 68.8905
+ EELEC = 106.6021 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 302.5655
+ Density = 0.0050
+ DV/DL = 3.4467
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.85 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -53.2563
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -53.2563
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 295.88 PRESS = 0.0
+ Etot = -15442.7459 EKtot = 3510.7349 EPtot = -18953.4808
+ BOND = 21.6981 ANGLE = 24.9134 DIHED = 26.2733
+ 1-4 NB = 16.8262 1-4 EEL = -652.6865 VDWAALS = 2803.8708
+ EELEC = -21194.3761 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60200.6682
+ Density = 0.9854
+ DV/DL = -58.1471
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 295.88 PRESS = 0.0
+ Etot = -15442.7459 EKtot = 3510.7349 EPtot = -18953.4808
+ BOND = 21.6981 ANGLE = 24.9134 DIHED = 26.2733
+ 1-4 NB = 16.8262 1-4 EEL = -652.6865 VDWAALS = 2803.8708
+ EELEC = -21194.3761 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60200.6682
+ Density = 0.9854
+ DV/DL = -58.1471
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 302.51 PRESS = 0.0
+ Etot = -15279.6155 EKtot = 3589.4316 EPtot = -18869.0471
+ BOND = 28.7446 ANGLE = 24.2308 DIHED = 19.3016
+ 1-4 NB = 15.0262 1-4 EEL = -654.3193 VDWAALS = 2653.4734
+ EELEC = -20955.5043 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60329.1806
+ Density = 0.9833
+ DV/DL = -48.3509
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 302.51 PRESS = 0.0
+ Etot = -15279.6155 EKtot = 3589.4316 EPtot = -18869.0471
+ BOND = 28.7446 ANGLE = 24.2308 DIHED = 19.3016
+ 1-4 NB = 15.0262 1-4 EEL = -654.3193 VDWAALS = 2653.4734
+ EELEC = -20955.5043 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60329.1806
+ Density = 0.9833
+ DV/DL = -48.3509
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 301.48 PRESS = 0.0
+ Etot = -15394.5188 EKtot = 3577.2583 EPtot = -18971.7771
+ BOND = 23.9136 ANGLE = 25.4136 DIHED = 22.3631
+ 1-4 NB = 14.0868 1-4 EEL = -651.8004 VDWAALS = 2845.2044
+ EELEC = -21250.9582 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60391.0652
+ Density = 0.9823
+ DV/DL = -54.3477
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 301.48 PRESS = 0.0
+ Etot = -15394.5188 EKtot = 3577.2583 EPtot = -18971.7771
+ BOND = 23.9136 ANGLE = 25.4136 DIHED = 22.3631
+ 1-4 NB = 14.0868 1-4 EEL = -651.8004 VDWAALS = 2845.2044
+ EELEC = -21250.9582 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60391.0652
+ Density = 0.9823
+ DV/DL = -54.3477
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 299.88 PRESS = 0.0
+ Etot = -15382.7042 EKtot = 3558.2842 EPtot = -18940.9883
+ BOND = 26.7375 ANGLE = 24.8412 DIHED = 18.7528
+ 1-4 NB = 13.8138 1-4 EEL = -641.1622 VDWAALS = 2747.8023
+ EELEC = -21131.7737 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60433.8147
+ Density = 0.9816
+ DV/DL = -53.0636
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 299.88 PRESS = 0.0
+ Etot = -15382.7042 EKtot = 3558.2842 EPtot = -18940.9883
+ BOND = 26.7375 ANGLE = 24.8412 DIHED = 18.7528
+ 1-4 NB = 13.8138 1-4 EEL = -641.1622 VDWAALS = 2747.8023
+ EELEC = -21131.7737 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60433.8147
+ Density = 0.9816
+ DV/DL = -53.0636
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 296.35 PRESS = 0.0
+ Etot = -15437.3304 EKtot = 3516.3950 EPtot = -18953.7254
+ BOND = 24.5175 ANGLE = 20.4861 DIHED = 28.0834
+ 1-4 NB = 13.4220 1-4 EEL = -650.2508 VDWAALS = 2752.2162
+ EELEC = -21142.1999 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60222.7059
+ Density = 0.9851
+ DV/DL = -53.2747
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 296.35 PRESS = 0.0
+ Etot = -15437.3304 EKtot = 3516.3950 EPtot = -18953.7254
+ BOND = 24.5175 ANGLE = 20.4861 DIHED = 28.0834
+ 1-4 NB = 13.4220 1-4 EEL = -650.2508 VDWAALS = 2752.2162
+ EELEC = -21142.1999 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60222.7059
+ Density = 0.9851
+ DV/DL = -53.2747
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 294.75 PRESS = 0.0
+ Etot = -15517.3543 EKtot = 3497.4033 EPtot = -19014.7576
+ BOND = 17.3159 ANGLE = 30.4830 DIHED = 21.8693
+ 1-4 NB = 17.6999 1-4 EEL = -652.6253 VDWAALS = 2789.2704
+ EELEC = -21238.7708 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60478.7658
+ Density = 0.9809
+ DV/DL = -55.2869
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 294.75 PRESS = 0.0
+ Etot = -15517.3543 EKtot = 3497.4033 EPtot = -19014.7576
+ BOND = 17.3159 ANGLE = 30.4830 DIHED = 21.8693
+ 1-4 NB = 17.6999 1-4 EEL = -652.6253 VDWAALS = 2789.2704
+ EELEC = -21238.7708 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60478.7658
+ Density = 0.9809
+ DV/DL = -55.2869
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 298.52 PRESS = 0.0
+ Etot = -15365.5759 EKtot = 3542.0598 EPtot = -18907.6357
+ BOND = 16.9554 ANGLE = 21.8742 DIHED = 22.7435
+ 1-4 NB = 15.9592 1-4 EEL = -658.0821 VDWAALS = 2749.1875
+ EELEC = -21076.2735 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60748.4690
+ Density = 0.9765
+ DV/DL = -50.1786
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 298.52 PRESS = 0.0
+ Etot = -15365.5759 EKtot = 3542.0598 EPtot = -18907.6357
+ BOND = 16.9554 ANGLE = 21.8742 DIHED = 22.7435
+ 1-4 NB = 15.9592 1-4 EEL = -658.0821 VDWAALS = 2749.1875
+ EELEC = -21076.2735 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60748.4690
+ Density = 0.9765
+ DV/DL = -50.1786
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 300.83 PRESS = 0.0
+ Etot = -15368.0529 EKtot = 3569.4988 EPtot = -18937.5517
+ BOND = 27.9440 ANGLE = 22.6800 DIHED = 22.4671
+ 1-4 NB = 13.9491 1-4 EEL = -653.0870 VDWAALS = 2691.4194
+ EELEC = -21062.9243 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60218.0929
+ Density = 0.9851
+ DV/DL = -54.4038
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 300.83 PRESS = 0.0
+ Etot = -15368.0529 EKtot = 3569.4988 EPtot = -18937.5517
+ BOND = 27.9440 ANGLE = 22.6800 DIHED = 22.4671
+ 1-4 NB = 13.9491 1-4 EEL = -653.0870 VDWAALS = 2691.4194
+ EELEC = -21062.9243 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60218.0929
+ Density = 0.9851
+ DV/DL = -54.4038
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 296.29 PRESS = 0.0
+ Etot = -15524.3279 EKtot = 3515.5996 EPtot = -19039.9275
+ BOND = 19.6563 ANGLE = 25.1485 DIHED = 22.1279
+ 1-4 NB = 15.9271 1-4 EEL = -659.5394 VDWAALS = 2785.7866
+ EELEC = -21249.0345 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.6943
+ Density = 0.9889
+ DV/DL = -52.2186
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 296.29 PRESS = 0.0
+ Etot = -15524.3279 EKtot = 3515.5996 EPtot = -19039.9275
+ BOND = 19.6563 ANGLE = 25.1485 DIHED = 22.1279
+ 1-4 NB = 15.9271 1-4 EEL = -659.5394 VDWAALS = 2785.7866
+ EELEC = -21249.0345 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.6943
+ Density = 0.9889
+ DV/DL = -52.2186
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 291.06 PRESS = 0.0
+ Etot = -15621.9652 EKtot = 3453.5281 EPtot = -19075.4933
+ BOND = 21.9335 ANGLE = 21.3712 DIHED = 24.5104
+ 1-4 NB = 15.1047 1-4 EEL = -655.9305 VDWAALS = 2831.4767
+ EELEC = -21333.9593 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59819.6255
+ Density = 0.9917
+ DV/DL = -59.1590
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 291.06 PRESS = 0.0
+ Etot = -15621.9652 EKtot = 3453.5281 EPtot = -19075.4933
+ BOND = 21.9335 ANGLE = 21.3712 DIHED = 24.5104
+ 1-4 NB = 15.1047 1-4 EEL = -655.9305 VDWAALS = 2831.4767
+ EELEC = -21333.9593 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59819.6255
+ Density = 0.9917
+ DV/DL = -59.1590
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 298.02 PRESS = 0.0
+ Etot = -15419.1533 EKtot = 3536.1255 EPtot = -18955.2788
+ BOND = 13.9607 ANGLE = 29.9409 DIHED = 19.5568
+ 1-4 NB = 15.6688 1-4 EEL = -655.1001 VDWAALS = 2865.6488
+ EELEC = -21244.9548 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60073.5108
+ Density = 0.9875
+ DV/DL = -53.3416
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 298.02 PRESS = 0.0
+ Etot = -15419.1533 EKtot = 3536.1255 EPtot = -18955.2788
+ BOND = 13.9607 ANGLE = 29.9409 DIHED = 19.5568
+ 1-4 NB = 15.6688 1-4 EEL = -655.1001 VDWAALS = 2865.6488
+ EELEC = -21244.9548 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60073.5108
+ Density = 0.9875
+ DV/DL = -53.3416
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 296.03 PRESS = 0.0
+ Etot = -15413.6952 EKtot = 3512.5972 EPtot = -18926.2924
+ BOND = 24.6165 ANGLE = 21.9978 DIHED = 27.2381
+ 1-4 NB = 17.1837 1-4 EEL = -652.7285 VDWAALS = 2765.5380
+ EELEC = -21130.1381 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60615.0862
+ Density = 0.9787
+ DV/DL = -51.8101
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 296.03 PRESS = 0.0
+ Etot = -15413.6952 EKtot = 3512.5972 EPtot = -18926.2924
+ BOND = 24.6165 ANGLE = 21.9978 DIHED = 27.2381
+ 1-4 NB = 17.1837 1-4 EEL = -652.7285 VDWAALS = 2765.5380
+ EELEC = -21130.1381 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60615.0862
+ Density = 0.9787
+ DV/DL = -51.8101
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 305.94 PRESS = 0.0
+ Etot = -15316.6165 EKtot = 3630.1528 EPtot = -18946.7693
+ BOND = 22.7314 ANGLE = 31.2685 DIHED = 30.8635
+ 1-4 NB = 13.2644 1-4 EEL = -646.8194 VDWAALS = 2933.2537
+ EELEC = -21331.3314 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60561.9561
+ Density = 0.9795
+ DV/DL = -54.5695
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 305.94 PRESS = 0.0
+ Etot = -15316.6165 EKtot = 3630.1528 EPtot = -18946.7693
+ BOND = 22.7314 ANGLE = 31.2685 DIHED = 30.8635
+ 1-4 NB = 13.2644 1-4 EEL = -646.8194 VDWAALS = 2933.2537
+ EELEC = -21331.3314 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60561.9561
+ Density = 0.9795
+ DV/DL = -54.5695
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 301.32 PRESS = 0.0
+ Etot = -15276.2671 EKtot = 3575.3115 EPtot = -18851.5786
+ BOND = 18.9391 ANGLE = 20.5911 DIHED = 20.4861
+ 1-4 NB = 14.5109 1-4 EEL = -645.7525 VDWAALS = 2684.7770
+ EELEC = -20965.1302 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59994.0512
+ Density = 0.9888
+ DV/DL = -52.0740
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 301.32 PRESS = 0.0
+ Etot = -15276.2671 EKtot = 3575.3115 EPtot = -18851.5786
+ BOND = 18.9391 ANGLE = 20.5911 DIHED = 20.4861
+ 1-4 NB = 14.5109 1-4 EEL = -645.7525 VDWAALS = 2684.7770
+ EELEC = -20965.1302 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59994.0512
+ Density = 0.9888
+ DV/DL = -52.0740
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 299.18 PRESS = 0.0
+ Etot = -15447.1913 EKtot = 3549.9604 EPtot = -18997.1517
+ BOND = 13.9230 ANGLE = 27.1486 DIHED = 21.5419
+ 1-4 NB = 15.7620 1-4 EEL = -653.6783 VDWAALS = 2804.5973
+ EELEC = -21226.4463 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.4012
+ Density = 0.9887
+ DV/DL = -52.1220
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 299.18 PRESS = 0.0
+ Etot = -15447.1913 EKtot = 3549.9604 EPtot = -18997.1517
+ BOND = 13.9230 ANGLE = 27.1486 DIHED = 21.5419
+ 1-4 NB = 15.7620 1-4 EEL = -653.6783 VDWAALS = 2804.5973
+ EELEC = -21226.4463 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.4012
+ Density = 0.9887
+ DV/DL = -52.1220
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 301.37 PRESS = 0.0
+ Etot = -15530.7340 EKtot = 3575.8716 EPtot = -19106.6055
+ BOND = 15.9321 ANGLE = 18.7497 DIHED = 22.6768
+ 1-4 NB = 15.7898 1-4 EEL = -651.8322 VDWAALS = 2800.4839
+ EELEC = -21328.4057 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59576.9767
+ Density = 0.9957
+ DV/DL = -56.9750
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 301.37 PRESS = 0.0
+ Etot = -15530.7340 EKtot = 3575.8716 EPtot = -19106.6055
+ BOND = 15.9321 ANGLE = 18.7497 DIHED = 22.6768
+ 1-4 NB = 15.7898 1-4 EEL = -651.8322 VDWAALS = 2800.4839
+ EELEC = -21328.4057 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59576.9767
+ Density = 0.9957
+ DV/DL = -56.9750
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 294.64 PRESS = 0.0
+ Etot = -15517.3338 EKtot = 3496.0066 EPtot = -19013.3404
+ BOND = 22.8133 ANGLE = 25.5582 DIHED = 22.7335
+ 1-4 NB = 15.2258 1-4 EEL = -644.7525 VDWAALS = 2772.5671
+ EELEC = -21227.4857 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59740.9650
+ Density = 0.9930
+ DV/DL = -53.9930
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 294.64 PRESS = 0.0
+ Etot = -15517.3338 EKtot = 3496.0066 EPtot = -19013.3404
+ BOND = 22.8133 ANGLE = 25.5582 DIHED = 22.7335
+ 1-4 NB = 15.2258 1-4 EEL = -644.7525 VDWAALS = 2772.5671
+ EELEC = -21227.4857 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59740.9650
+ Density = 0.9930
+ DV/DL = -53.9930
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 295.42 PRESS = 0.0
+ Etot = -15525.7944 EKtot = 3505.2996 EPtot = -19031.0940
+ BOND = 18.3660 ANGLE = 25.3000 DIHED = 22.7238
+ 1-4 NB = 16.6367 1-4 EEL = -658.6546 VDWAALS = 2732.7377
+ EELEC = -21188.2035 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60082.9250
+ Density = 0.9874
+ DV/DL = -59.4184
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 295.42 PRESS = 0.0
+ Etot = -15525.7944 EKtot = 3505.2996 EPtot = -19031.0940
+ BOND = 18.3660 ANGLE = 25.3000 DIHED = 22.7238
+ 1-4 NB = 16.6367 1-4 EEL = -658.6546 VDWAALS = 2732.7377
+ EELEC = -21188.2035 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60082.9250
+ Density = 0.9874
+ DV/DL = -59.4184
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 299.47 PRESS = 0.0
+ Etot = -15579.8169 EKtot = 3553.4263 EPtot = -19133.2431
+ BOND = 16.8738 ANGLE = 18.5444 DIHED = 20.1503
+ 1-4 NB = 14.2288 1-4 EEL = -644.6626 VDWAALS = 2855.9328
+ EELEC = -21414.3107 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59746.2187
+ Density = 0.9929
+ DV/DL = -53.3379
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 299.47 PRESS = 0.0
+ Etot = -15579.8169 EKtot = 3553.4263 EPtot = -19133.2431
+ BOND = 16.8738 ANGLE = 18.5444 DIHED = 20.1503
+ 1-4 NB = 14.2288 1-4 EEL = -644.6626 VDWAALS = 2855.9328
+ EELEC = -21414.3107 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59746.2187
+ Density = 0.9929
+ DV/DL = -53.3379
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 295.80 PRESS = 0.0
+ Etot = -15546.7648 EKtot = 3509.8289 EPtot = -19056.5937
+ BOND = 27.1464 ANGLE = 28.5476 DIHED = 19.1516
+ 1-4 NB = 14.7504 1-4 EEL = -652.1986 VDWAALS = 2679.8949
+ EELEC = -21173.8859 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.2994
+ Density = 0.9932
+ DV/DL = -54.9422
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 295.80 PRESS = 0.0
+ Etot = -15546.7648 EKtot = 3509.8289 EPtot = -19056.5937
+ BOND = 27.1464 ANGLE = 28.5476 DIHED = 19.1516
+ 1-4 NB = 14.7504 1-4 EEL = -652.1986 VDWAALS = 2679.8949
+ EELEC = -21173.8859 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.2994
+ Density = 0.9932
+ DV/DL = -54.9422
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 292.38 PRESS = 0.0
+ Etot = -15554.1463 EKtot = 3469.2825 EPtot = -19023.4288
+ BOND = 16.9398 ANGLE = 24.2630 DIHED = 24.1697
+ 1-4 NB = 12.9133 1-4 EEL = -646.7074 VDWAALS = 2772.7446
+ EELEC = -21227.7518 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.6451
+ Density = 0.9854
+ DV/DL = -53.9291
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 292.38 PRESS = 0.0
+ Etot = -15554.1463 EKtot = 3469.2825 EPtot = -19023.4288
+ BOND = 16.9398 ANGLE = 24.2630 DIHED = 24.1697
+ 1-4 NB = 12.9133 1-4 EEL = -646.7074 VDWAALS = 2772.7446
+ EELEC = -21227.7518 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.6451
+ Density = 0.9854
+ DV/DL = -53.9291
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 294.38 PRESS = 0.0
+ Etot = -15506.8597 EKtot = 3493.0227 EPtot = -18999.8824
+ BOND = 30.9174 ANGLE = 21.2088 DIHED = 25.0966
+ 1-4 NB = 15.7395 1-4 EEL = -657.9142 VDWAALS = 2862.2805
+ EELEC = -21297.2110 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.6719
+ Density = 0.9881
+ DV/DL = -55.2870
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 294.38 PRESS = 0.0
+ Etot = -15506.8597 EKtot = 3493.0227 EPtot = -18999.8824
+ BOND = 30.9174 ANGLE = 21.2088 DIHED = 25.0966
+ 1-4 NB = 15.7395 1-4 EEL = -657.9142 VDWAALS = 2862.2805
+ EELEC = -21297.2110 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.6719
+ Density = 0.9881
+ DV/DL = -55.2870
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 295.03 PRESS = 0.0
+ Etot = -15554.2320 EKtot = 3500.6458 EPtot = -19054.8778
+ BOND = 20.7024 ANGLE = 16.9367 DIHED = 25.6451
+ 1-4 NB = 15.4633 1-4 EEL = -651.7087 VDWAALS = 2907.0950
+ EELEC = -21389.0117 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59874.9485
+ Density = 0.9908
+ DV/DL = -58.5719
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 295.03 PRESS = 0.0
+ Etot = -15554.2320 EKtot = 3500.6458 EPtot = -19054.8778
+ BOND = 20.7024 ANGLE = 16.9367 DIHED = 25.6451
+ 1-4 NB = 15.4633 1-4 EEL = -651.7087 VDWAALS = 2907.0950
+ EELEC = -21389.0117 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59874.9485
+ Density = 0.9908
+ DV/DL = -58.5719
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 299.91 PRESS = 0.0
+ Etot = -15384.2856 EKtot = 3558.6157 EPtot = -18942.9013
+ BOND = 33.1280 ANGLE = 23.7559 DIHED = 21.8052
+ 1-4 NB = 15.1333 1-4 EEL = -657.9519 VDWAALS = 2735.2633
+ EELEC = -21114.0352 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.4026
+ Density = 0.9882
+ DV/DL = -49.3907
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 299.91 PRESS = 0.0
+ Etot = -15384.2856 EKtot = 3558.6157 EPtot = -18942.9013
+ BOND = 33.1280 ANGLE = 23.7559 DIHED = 21.8052
+ 1-4 NB = 15.1333 1-4 EEL = -657.9519 VDWAALS = 2735.2633
+ EELEC = -21114.0352 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.4026
+ Density = 0.9882
+ DV/DL = -49.3907
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 298.00 PRESS = 0.0
+ Etot = -15519.2687 EKtot = 3535.9192 EPtot = -19055.1879
+ BOND = 22.2840 ANGLE = 33.0439 DIHED = 22.5754
+ 1-4 NB = 18.0835 1-4 EEL = -653.7451 VDWAALS = 2742.1151
+ EELEC = -21239.5446 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60502.7232
+ Density = 0.9805
+ DV/DL = -55.1403
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 298.00 PRESS = 0.0
+ Etot = -15519.2687 EKtot = 3535.9192 EPtot = -19055.1879
+ BOND = 22.2840 ANGLE = 33.0439 DIHED = 22.5754
+ 1-4 NB = 18.0835 1-4 EEL = -653.7451 VDWAALS = 2742.1151
+ EELEC = -21239.5446 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60502.7232
+ Density = 0.9805
+ DV/DL = -55.1403
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 300.02 PRESS = 0.0
+ Etot = -15456.4672 EKtot = 3559.9529 EPtot = -19016.4201
+ BOND = 18.1095 ANGLE = 23.3490 DIHED = 23.7509
+ 1-4 NB = 15.3937 1-4 EEL = -647.4489 VDWAALS = 2713.4057
+ EELEC = -21162.9799 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60511.6707
+ Density = 0.9804
+ DV/DL = -55.5343
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 300.02 PRESS = 0.0
+ Etot = -15456.4672 EKtot = 3559.9529 EPtot = -19016.4201
+ BOND = 18.1095 ANGLE = 23.3490 DIHED = 23.7509
+ 1-4 NB = 15.3937 1-4 EEL = -647.4489 VDWAALS = 2713.4057
+ EELEC = -21162.9799 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60511.6707
+ Density = 0.9804
+ DV/DL = -55.5343
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 300.95 PRESS = 0.0
+ Etot = -15404.4256 EKtot = 3570.9351 EPtot = -18975.3607
+ BOND = 20.3983 ANGLE = 22.7848 DIHED = 19.8060
+ 1-4 NB = 13.4286 1-4 EEL = -651.3657 VDWAALS = 2699.2394
+ EELEC = -21099.6520 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60528.4955
+ Density = 0.9801
+ DV/DL = -53.7176
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 300.95 PRESS = 0.0
+ Etot = -15404.4256 EKtot = 3570.9351 EPtot = -18975.3607
+ BOND = 20.3983 ANGLE = 22.7848 DIHED = 19.8060
+ 1-4 NB = 13.4286 1-4 EEL = -651.3657 VDWAALS = 2699.2394
+ EELEC = -21099.6520 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60528.4955
+ Density = 0.9801
+ DV/DL = -53.7176
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 301.34 PRESS = 0.0
+ Etot = -15449.6916 EKtot = 3575.5437 EPtot = -19025.2353
+ BOND = 15.1427 ANGLE = 23.7894 DIHED = 17.9097
+ 1-4 NB = 15.2781 1-4 EEL = -645.6145 VDWAALS = 2823.2605
+ EELEC = -21275.0012 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.8041
+ Density = 0.9928
+ DV/DL = -52.7645
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 301.34 PRESS = 0.0
+ Etot = -15449.6916 EKtot = 3575.5437 EPtot = -19025.2353
+ BOND = 15.1427 ANGLE = 23.7894 DIHED = 17.9097
+ 1-4 NB = 15.2781 1-4 EEL = -645.6145 VDWAALS = 2823.2605
+ EELEC = -21275.0012 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59752.8041
+ Density = 0.9928
+ DV/DL = -52.7645
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 302.21 PRESS = 0.0
+ Etot = -15445.1175 EKtot = 3585.9097 EPtot = -19031.0272
+ BOND = 18.2872 ANGLE = 23.5180 DIHED = 21.7418
+ 1-4 NB = 16.7503 1-4 EEL = -652.3181 VDWAALS = 2850.5463
+ EELEC = -21309.5525 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.6478
+ Density = 0.9883
+ DV/DL = -50.7591
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 302.21 PRESS = 0.0
+ Etot = -15445.1175 EKtot = 3585.9097 EPtot = -19031.0272
+ BOND = 18.2872 ANGLE = 23.5180 DIHED = 21.7418
+ 1-4 NB = 16.7503 1-4 EEL = -652.3181 VDWAALS = 2850.5463
+ EELEC = -21309.5525 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.6478
+ Density = 0.9883
+ DV/DL = -50.7591
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 290.48 PRESS = 0.0
+ Etot = -15497.4125 EKtot = 3446.6382 EPtot = -18944.0507
+ BOND = 16.8193 ANGLE = 18.5058 DIHED = 19.5595
+ 1-4 NB = 17.5303 1-4 EEL = -652.0257 VDWAALS = 2913.3307
+ EELEC = -21277.7706 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.4296
+ Density = 0.9900
+ DV/DL = -56.1114
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 290.48 PRESS = 0.0
+ Etot = -15497.4125 EKtot = 3446.6382 EPtot = -18944.0507
+ BOND = 16.8193 ANGLE = 18.5058 DIHED = 19.5595
+ 1-4 NB = 17.5303 1-4 EEL = -652.0257 VDWAALS = 2913.3307
+ EELEC = -21277.7706 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.4296
+ Density = 0.9900
+ DV/DL = -56.1114
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 287.50 PRESS = 0.0
+ Etot = -15659.6912 EKtot = 3411.3479 EPtot = -19071.0391
+ BOND = 17.2067 ANGLE = 19.4511 DIHED = 24.3041
+ 1-4 NB = 15.4835 1-4 EEL = -649.8864 VDWAALS = 2756.1166
+ EELEC = -21253.7147 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.6395
+ Density = 0.9908
+ DV/DL = -60.0371
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 287.50 PRESS = 0.0
+ Etot = -15659.6912 EKtot = 3411.3479 EPtot = -19071.0391
+ BOND = 17.2067 ANGLE = 19.4511 DIHED = 24.3041
+ 1-4 NB = 15.4835 1-4 EEL = -649.8864 VDWAALS = 2756.1166
+ EELEC = -21253.7147 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.6395
+ Density = 0.9908
+ DV/DL = -60.0371
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 291.96 PRESS = 0.0
+ Etot = -15746.6522 EKtot = 3464.2878 EPtot = -19210.9400
+ BOND = 14.9003 ANGLE = 22.5262 DIHED = 22.1224
+ 1-4 NB = 17.3747 1-4 EEL = -651.7731 VDWAALS = 2809.8752
+ EELEC = -21445.9657 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.6345
+ Density = 0.9890
+ DV/DL = -57.6836
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 291.96 PRESS = 0.0
+ Etot = -15746.6522 EKtot = 3464.2878 EPtot = -19210.9400
+ BOND = 14.9003 ANGLE = 22.5262 DIHED = 22.1224
+ 1-4 NB = 17.3747 1-4 EEL = -651.7731 VDWAALS = 2809.8752
+ EELEC = -21445.9657 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.6345
+ Density = 0.9890
+ DV/DL = -57.6836
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 297.15 PRESS = 0.0
+ Etot = -15442.3395 EKtot = 3525.7942 EPtot = -18968.1337
+ BOND = 26.8814 ANGLE = 27.2493 DIHED = 26.9888
+ 1-4 NB = 15.1273 1-4 EEL = -652.0286 VDWAALS = 2738.1318
+ EELEC = -21150.4837 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60375.5917
+ Density = 0.9826
+ DV/DL = -53.1027
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 297.15 PRESS = 0.0
+ Etot = -15442.3395 EKtot = 3525.7942 EPtot = -18968.1337
+ BOND = 26.8814 ANGLE = 27.2493 DIHED = 26.9888
+ 1-4 NB = 15.1273 1-4 EEL = -652.0286 VDWAALS = 2738.1318
+ EELEC = -21150.4837 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60375.5917
+ Density = 0.9826
+ DV/DL = -53.1027
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 299.72 PRESS = 0.0
+ Etot = -15466.3841 EKtot = 3556.3521 EPtot = -19022.7362
+ BOND = 22.9005 ANGLE = 27.8196 DIHED = 20.0773
+ 1-4 NB = 16.6639 1-4 EEL = -659.0065 VDWAALS = 2867.7097
+ EELEC = -21318.9008 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.8628
+ Density = 0.9825
+ DV/DL = -50.7351
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 299.72 PRESS = 0.0
+ Etot = -15466.3841 EKtot = 3556.3521 EPtot = -19022.7362
+ BOND = 22.9005 ANGLE = 27.8196 DIHED = 20.0773
+ 1-4 NB = 16.6639 1-4 EEL = -659.0065 VDWAALS = 2867.7097
+ EELEC = -21318.9008 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.8628
+ Density = 0.9825
+ DV/DL = -50.7351
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 294.60 PRESS = 0.0
+ Etot = -15395.3132 EKtot = 3495.5503 EPtot = -18890.8635
+ BOND = 21.0955 ANGLE = 17.1203 DIHED = 20.5063
+ 1-4 NB = 18.0418 1-4 EEL = -656.4002 VDWAALS = 2753.2112
+ EELEC = -21064.4384 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.4710
+ Density = 0.9811
+ DV/DL = -57.2094
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 294.60 PRESS = 0.0
+ Etot = -15395.3132 EKtot = 3495.5503 EPtot = -18890.8635
+ BOND = 21.0955 ANGLE = 17.1203 DIHED = 20.5063
+ 1-4 NB = 18.0418 1-4 EEL = -656.4002 VDWAALS = 2753.2112
+ EELEC = -21064.4384 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.4710
+ Density = 0.9811
+ DV/DL = -57.2094
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 300.79 PRESS = 0.0
+ Etot = -15358.1812 EKtot = 3569.0425 EPtot = -18927.2237
+ BOND = 18.0506 ANGLE = 24.5610 DIHED = 25.4009
+ 1-4 NB = 16.0448 1-4 EEL = -651.5107 VDWAALS = 2729.6849
+ EELEC = -21089.4552 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60128.7680
+ Density = 0.9866
+ DV/DL = -52.6185
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 300.79 PRESS = 0.0
+ Etot = -15358.1812 EKtot = 3569.0425 EPtot = -18927.2237
+ BOND = 18.0506 ANGLE = 24.5610 DIHED = 25.4009
+ 1-4 NB = 16.0448 1-4 EEL = -651.5107 VDWAALS = 2729.6849
+ EELEC = -21089.4552 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60128.7680
+ Density = 0.9866
+ DV/DL = -52.6185
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 295.79 PRESS = 0.0
+ Etot = -15620.6980 EKtot = 3509.7285 EPtot = -19130.4265
+ BOND = 20.0660 ANGLE = 23.6294 DIHED = 22.4265
+ 1-4 NB = 17.1093 1-4 EEL = -654.8993 VDWAALS = 2833.6091
+ EELEC = -21392.3676 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.0346
+ Density = 0.9918
+ DV/DL = -53.0333
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 295.79 PRESS = 0.0
+ Etot = -15620.6980 EKtot = 3509.7285 EPtot = -19130.4265
+ BOND = 20.0660 ANGLE = 23.6294 DIHED = 22.4265
+ 1-4 NB = 17.1093 1-4 EEL = -654.8993 VDWAALS = 2833.6091
+ EELEC = -21392.3676 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.0346
+ Density = 0.9918
+ DV/DL = -53.0333
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 294.26 PRESS = 0.0
+ Etot = -15613.2579 EKtot = 3491.5928 EPtot = -19104.8507
+ BOND = 19.8792 ANGLE = 24.7636 DIHED = 24.8170
+ 1-4 NB = 18.2307 1-4 EEL = -655.9414 VDWAALS = 2761.3434
+ EELEC = -21297.9432 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59862.5778
+ Density = 0.9910
+ DV/DL = -49.8377
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 294.26 PRESS = 0.0
+ Etot = -15613.2579 EKtot = 3491.5928 EPtot = -19104.8507
+ BOND = 19.8792 ANGLE = 24.7636 DIHED = 24.8170
+ 1-4 NB = 18.2307 1-4 EEL = -655.9414 VDWAALS = 2761.3434
+ EELEC = -21297.9432 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59862.5778
+ Density = 0.9910
+ DV/DL = -49.8377
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 299.12 PRESS = 0.0
+ Etot = -15482.9586 EKtot = 3549.2578 EPtot = -19032.2164
+ BOND = 12.8666 ANGLE = 21.9496 DIHED = 21.8072
+ 1-4 NB = 15.4408 1-4 EEL = -651.6262 VDWAALS = 2765.9274
+ EELEC = -21218.5818 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60438.4692
+ Density = 0.9816
+ DV/DL = -59.1856
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 299.12 PRESS = 0.0
+ Etot = -15482.9586 EKtot = 3549.2578 EPtot = -19032.2164
+ BOND = 12.8666 ANGLE = 21.9496 DIHED = 21.8072
+ 1-4 NB = 15.4408 1-4 EEL = -651.6262 VDWAALS = 2765.9274
+ EELEC = -21218.5818 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60438.4692
+ Density = 0.9816
+ DV/DL = -59.1856
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 298.40 PRESS = 0.0
+ Etot = -15545.2612 EKtot = 3540.7300 EPtot = -19085.9912
+ BOND = 25.4500 ANGLE = 23.3015 DIHED = 15.9485
+ 1-4 NB = 14.1853 1-4 EEL = -645.6108 VDWAALS = 2940.8447
+ EELEC = -21460.1102 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.1728
+ Density = 0.9881
+ DV/DL = -52.1470
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 298.40 PRESS = 0.0
+ Etot = -15545.2612 EKtot = 3540.7300 EPtot = -19085.9912
+ BOND = 25.4500 ANGLE = 23.3015 DIHED = 15.9485
+ 1-4 NB = 14.1853 1-4 EEL = -645.6108 VDWAALS = 2940.8447
+ EELEC = -21460.1102 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.1728
+ Density = 0.9881
+ DV/DL = -52.1470
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 296.27 PRESS = 0.0
+ Etot = -15486.9893 EKtot = 3515.4275 EPtot = -19002.4168
+ BOND = 22.1227 ANGLE = 18.3929 DIHED = 17.5365
+ 1-4 NB = 16.4419 1-4 EEL = -653.5014 VDWAALS = 2864.9512
+ EELEC = -21288.3607 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60502.6846
+ Density = 0.9805
+ DV/DL = -54.7511
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 296.27 PRESS = 0.0
+ Etot = -15486.9893 EKtot = 3515.4275 EPtot = -19002.4168
+ BOND = 22.1227 ANGLE = 18.3929 DIHED = 17.5365
+ 1-4 NB = 16.4419 1-4 EEL = -653.5014 VDWAALS = 2864.9512
+ EELEC = -21288.3607 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60502.6846
+ Density = 0.9805
+ DV/DL = -54.7511
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 297.98 PRESS = 0.0
+ Etot = -15681.5030 EKtot = 3535.7209 EPtot = -19217.2240
+ BOND = 25.2778 ANGLE = 23.9153 DIHED = 25.0906
+ 1-4 NB = 16.2102 1-4 EEL = -652.6209 VDWAALS = 2906.7188
+ EELEC = -21561.8157 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59390.1691
+ Density = 0.9989
+ DV/DL = -54.3886
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 297.98 PRESS = 0.0
+ Etot = -15681.5030 EKtot = 3535.7209 EPtot = -19217.2240
+ BOND = 25.2778 ANGLE = 23.9153 DIHED = 25.0906
+ 1-4 NB = 16.2102 1-4 EEL = -652.6209 VDWAALS = 2906.7188
+ EELEC = -21561.8157 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59390.1691
+ Density = 0.9989
+ DV/DL = -54.3886
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 301.38 PRESS = 0.0
+ Etot = -15429.7541 EKtot = 3576.0347 EPtot = -19005.7888
+ BOND = 18.6741 ANGLE = 27.8069 DIHED = 22.4706
+ 1-4 NB = 14.3590 1-4 EEL = -645.2542 VDWAALS = 2811.3983
+ EELEC = -21255.2436 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59879.5647
+ Density = 0.9907
+ DV/DL = -55.7218
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 301.38 PRESS = 0.0
+ Etot = -15429.7541 EKtot = 3576.0347 EPtot = -19005.7888
+ BOND = 18.6741 ANGLE = 27.8069 DIHED = 22.4706
+ 1-4 NB = 14.3590 1-4 EEL = -645.2542 VDWAALS = 2811.3983
+ EELEC = -21255.2436 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59879.5647
+ Density = 0.9907
+ DV/DL = -55.7218
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 293.46 PRESS = 0.0
+ Etot = -15661.7533 EKtot = 3482.1086 EPtot = -19143.8619
+ BOND = 18.7074 ANGLE = 25.6825 DIHED = 22.0901
+ 1-4 NB = 16.2050 1-4 EEL = -653.4617 VDWAALS = 2837.2608
+ EELEC = -21410.3460 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60556.6537
+ Density = 0.9796
+ DV/DL = -57.6716
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 293.46 PRESS = 0.0
+ Etot = -15661.7533 EKtot = 3482.1086 EPtot = -19143.8619
+ BOND = 18.7074 ANGLE = 25.6825 DIHED = 22.0901
+ 1-4 NB = 16.2050 1-4 EEL = -653.4617 VDWAALS = 2837.2608
+ EELEC = -21410.3460 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60556.6537
+ Density = 0.9796
+ DV/DL = -57.6716
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 291.29 PRESS = 0.0
+ Etot = -15653.2002 EKtot = 3456.2520 EPtot = -19109.4522
+ BOND = 25.6568 ANGLE = 25.9258 DIHED = 23.0747
+ 1-4 NB = 16.0283 1-4 EEL = -654.9376 VDWAALS = 2731.4887
+ EELEC = -21276.6888 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60449.1160
+ Density = 0.9814
+ DV/DL = -53.5706
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 291.29 PRESS = 0.0
+ Etot = -15653.2002 EKtot = 3456.2520 EPtot = -19109.4522
+ BOND = 25.6568 ANGLE = 25.9258 DIHED = 23.0747
+ 1-4 NB = 16.0283 1-4 EEL = -654.9376 VDWAALS = 2731.4887
+ EELEC = -21276.6888 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60449.1160
+ Density = 0.9814
+ DV/DL = -53.5706
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 294.64 PRESS = 0.0
+ Etot = -15557.5558 EKtot = 3496.0847 EPtot = -19053.6405
+ BOND = 11.8816 ANGLE = 28.1066 DIHED = 19.8073
+ 1-4 NB = 16.3991 1-4 EEL = -654.5680 VDWAALS = 2736.2789
+ EELEC = -21211.5461 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.7800
+ Density = 0.9870
+ DV/DL = -52.6983
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 294.64 PRESS = 0.0
+ Etot = -15557.5558 EKtot = 3496.0847 EPtot = -19053.6405
+ BOND = 11.8816 ANGLE = 28.1066 DIHED = 19.8073
+ 1-4 NB = 16.3991 1-4 EEL = -654.5680 VDWAALS = 2736.2789
+ EELEC = -21211.5461 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60106.7800
+ Density = 0.9870
+ DV/DL = -52.6983
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 296.91 PRESS = 0.0
+ Etot = -15477.1545 EKtot = 3522.9409 EPtot = -19000.0954
+ BOND = 20.0849 ANGLE = 24.0989 DIHED = 20.8956
+ 1-4 NB = 14.8325 1-4 EEL = -650.4022 VDWAALS = 2725.1655
+ EELEC = -21154.7706 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60791.0694
+ Density = 0.9759
+ DV/DL = -55.4620
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 296.91 PRESS = 0.0
+ Etot = -15477.1545 EKtot = 3522.9409 EPtot = -19000.0954
+ BOND = 20.0849 ANGLE = 24.0989 DIHED = 20.8956
+ 1-4 NB = 14.8325 1-4 EEL = -650.4022 VDWAALS = 2725.1655
+ EELEC = -21154.7706 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60791.0694
+ Density = 0.9759
+ DV/DL = -55.4620
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 305.67 PRESS = 0.0
+ Etot = -15323.0314 EKtot = 3626.8752 EPtot = -18949.9067
+ BOND = 28.9042 ANGLE = 19.0924 DIHED = 16.9093
+ 1-4 NB = 17.9162 1-4 EEL = -660.0490 VDWAALS = 2706.7443
+ EELEC = -21079.4242 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60582.1678
+ Density = 0.9792
+ DV/DL = -46.8304
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 305.67 PRESS = 0.0
+ Etot = -15323.0314 EKtot = 3626.8752 EPtot = -18949.9067
+ BOND = 28.9042 ANGLE = 19.0924 DIHED = 16.9093
+ 1-4 NB = 17.9162 1-4 EEL = -660.0490 VDWAALS = 2706.7443
+ EELEC = -21079.4242 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60582.1678
+ Density = 0.9792
+ DV/DL = -46.8304
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 297.23 PRESS = 0.0
+ Etot = -15373.7850 EKtot = 3526.7590 EPtot = -18900.5441
+ BOND = 17.9260 ANGLE = 28.4729 DIHED = 22.9161
+ 1-4 NB = 17.5117 1-4 EEL = -654.5382 VDWAALS = 2767.0273
+ EELEC = -21099.8599 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60240.2439
+ Density = 0.9848
+ DV/DL = -50.4997
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 297.23 PRESS = 0.0
+ Etot = -15373.7850 EKtot = 3526.7590 EPtot = -18900.5441
+ BOND = 17.9260 ANGLE = 28.4729 DIHED = 22.9161
+ 1-4 NB = 17.5117 1-4 EEL = -654.5382 VDWAALS = 2767.0273
+ EELEC = -21099.8599 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60240.2439
+ Density = 0.9848
+ DV/DL = -50.4997
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.51 PRESS = 0.0
+ Etot = -15435.8502 EKtot = 3530.0654 EPtot = -18965.9157
+ BOND = 17.5594 ANGLE = 25.2347 DIHED = 22.6171
+ 1-4 NB = 16.1477 1-4 EEL = -653.7929 VDWAALS = 2840.7784
+ EELEC = -21234.4601 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.4832
+ Density = 0.9864
+ DV/DL = -52.0090
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.51 PRESS = 0.0
+ Etot = -15435.8502 EKtot = 3530.0654 EPtot = -18965.9157
+ BOND = 17.5594 ANGLE = 25.2347 DIHED = 22.6171
+ 1-4 NB = 16.1477 1-4 EEL = -653.7929 VDWAALS = 2840.7784
+ EELEC = -21234.4601 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.4832
+ Density = 0.9864
+ DV/DL = -52.0090
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.74 PRESS = 0.0
+ Etot = -15480.4674 EKtot = 3532.8230 EPtot = -19013.2905
+ BOND = 21.5285 ANGLE = 23.5032 DIHED = 22.2528
+ 1-4 NB = 15.6502 1-4 EEL = -652.7712 VDWAALS = 2773.2437
+ EELEC = -21216.6977 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.5585
+ Density = 0.9863
+ DV/DL = -53.7851
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 4.05 PRESS = 0.0
+ Etot = 96.7414 EKtot = 48.0176 EPtot = 76.7320
+ BOND = 4.4155 ANGLE = 3.8430 DIHED = 3.8894
+ 1-4 NB = 1.4243 1-4 EEL = 4.1361 VDWAALS = 70.3230
+ EELEC = 119.7275 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 330.4452
+ Density = 0.0054
+ DV/DL = 3.3124
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.74 PRESS = 0.0
+ Etot = -15480.4674 EKtot = 3532.8230 EPtot = -19013.2905
+ BOND = 21.5285 ANGLE = 23.5032 DIHED = 22.2528
+ 1-4 NB = 15.6502 1-4 EEL = -652.7712 VDWAALS = 2773.2437
+ EELEC = -21216.6977 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60150.5585
+ Density = 0.9863
+ DV/DL = -53.7851
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 4.05 PRESS = 0.0
+ Etot = 96.7414 EKtot = 48.0176 EPtot = 76.7320
+ BOND = 4.4155 ANGLE = 3.8430 DIHED = 3.8894
+ 1-4 NB = 1.4243 1-4 EEL = 4.1361 VDWAALS = 70.3230
+ EELEC = 119.7275 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 330.4452
+ Density = 0.0054
+ DV/DL = 3.3124
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 4.05 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -53.2447
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -53.2447
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 300.94 PRESS = 0.0
+ Etot = -15486.9971 EKtot = 3570.8567 EPtot = -19057.8538
+ BOND = 19.8064 ANGLE = 27.2727 DIHED = 26.6531
+ 1-4 NB = 15.7537 1-4 EEL = -657.5452 VDWAALS = 2888.6382
+ EELEC = -21378.4326 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59874.3600
+ Density = 0.9908
+ DV/DL = -55.8242
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 300.94 PRESS = 0.0
+ Etot = -15486.9971 EKtot = 3570.8567 EPtot = -19057.8538
+ BOND = 19.8064 ANGLE = 27.2727 DIHED = 26.6531
+ 1-4 NB = 15.7537 1-4 EEL = -657.5452 VDWAALS = 2888.6382
+ EELEC = -21378.4326 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59874.3600
+ Density = 0.9908
+ DV/DL = -55.8242
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 298.31 PRESS = 0.0
+ Etot = -15550.1473 EKtot = 3539.5977 EPtot = -19089.7449
+ BOND = 17.3296 ANGLE = 23.6075 DIHED = 20.0768
+ 1-4 NB = 13.3421 1-4 EEL = -647.5293 VDWAALS = 2833.7236
+ EELEC = -21350.2952 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59717.4112
+ Density = 0.9934
+ DV/DL = -55.7852
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 298.31 PRESS = 0.0
+ Etot = -15550.1473 EKtot = 3539.5977 EPtot = -19089.7449
+ BOND = 17.3296 ANGLE = 23.6075 DIHED = 20.0768
+ 1-4 NB = 13.3421 1-4 EEL = -647.5293 VDWAALS = 2833.7236
+ EELEC = -21350.2952 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59717.4112
+ Density = 0.9934
+ DV/DL = -55.7852
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 300.87 PRESS = 0.0
+ Etot = -15441.6860 EKtot = 3570.0378 EPtot = -19011.7238
+ BOND = 24.8190 ANGLE = 17.4057 DIHED = 24.7329
+ 1-4 NB = 18.5751 1-4 EEL = -654.1031 VDWAALS = 2734.2122
+ EELEC = -21177.3656 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.9405
+ Density = 0.9910
+ DV/DL = -55.6133
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 300.87 PRESS = 0.0
+ Etot = -15441.6860 EKtot = 3570.0378 EPtot = -19011.7238
+ BOND = 24.8190 ANGLE = 17.4057 DIHED = 24.7329
+ 1-4 NB = 18.5751 1-4 EEL = -654.1031 VDWAALS = 2734.2122
+ EELEC = -21177.3656 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.9405
+ Density = 0.9910
+ DV/DL = -55.6133
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 293.52 PRESS = 0.0
+ Etot = -15522.1094 EKtot = 3482.7573 EPtot = -19004.8668
+ BOND = 14.6628 ANGLE = 21.8820 DIHED = 18.0646
+ 1-4 NB = 16.0356 1-4 EEL = -651.7844 VDWAALS = 2671.6273
+ EELEC = -21095.3548 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.4875
+ Density = 0.9911
+ DV/DL = -51.9622
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 293.52 PRESS = 0.0
+ Etot = -15522.1094 EKtot = 3482.7573 EPtot = -19004.8668
+ BOND = 14.6628 ANGLE = 21.8820 DIHED = 18.0646
+ 1-4 NB = 16.0356 1-4 EEL = -651.7844 VDWAALS = 2671.6273
+ EELEC = -21095.3548 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.4875
+ Density = 0.9911
+ DV/DL = -51.9622
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 296.20 PRESS = 0.0
+ Etot = -15589.4367 EKtot = 3514.5483 EPtot = -19103.9851
+ BOND = 19.0260 ANGLE = 18.5624 DIHED = 22.9295
+ 1-4 NB = 15.5042 1-4 EEL = -650.0481 VDWAALS = 2887.1219
+ EELEC = -21417.0810 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59678.2627
+ Density = 0.9941
+ DV/DL = -53.9687
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 296.20 PRESS = 0.0
+ Etot = -15589.4370 EKtot = 3514.5481 EPtot = -19103.9851
+ BOND = 19.0260 ANGLE = 18.5624 DIHED = 22.9295
+ 1-4 NB = 15.5042 1-4 EEL = -650.0481 VDWAALS = 2887.1219
+ EELEC = -21417.0810 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59678.2627
+ Density = 0.9941
+ DV/DL = -53.9687
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 297.07 PRESS = 0.0
+ Etot = -15637.7611 EKtot = 3524.9387 EPtot = -19162.6999
+ BOND = 21.3537 ANGLE = 25.4438 DIHED = 23.2973
+ 1-4 NB = 14.1513 1-4 EEL = -644.1444 VDWAALS = 2804.0778
+ EELEC = -21406.8793 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.6365
+ Density = 0.9904
+ DV/DL = -51.5094
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 297.07 PRESS = 0.0
+ Etot = -15637.7611 EKtot = 3524.9387 EPtot = -19162.6999
+ BOND = 21.3537 ANGLE = 25.4438 DIHED = 23.2973
+ 1-4 NB = 14.1513 1-4 EEL = -644.1444 VDWAALS = 2804.0778
+ EELEC = -21406.8793 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.6365
+ Density = 0.9904
+ DV/DL = -51.5094
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 298.98 PRESS = 0.0
+ Etot = -15475.3701 EKtot = 3547.5898 EPtot = -19022.9600
+ BOND = 25.6326 ANGLE = 19.3962 DIHED = 19.8062
+ 1-4 NB = 15.2421 1-4 EEL = -653.9783 VDWAALS = 2815.1004
+ EELEC = -21264.1592 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60133.4365
+ Density = 0.9865
+ DV/DL = -53.7365
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 298.98 PRESS = 0.0
+ Etot = -15475.3701 EKtot = 3547.5898 EPtot = -19022.9600
+ BOND = 25.6326 ANGLE = 19.3962 DIHED = 19.8062
+ 1-4 NB = 15.2421 1-4 EEL = -653.9783 VDWAALS = 2815.1004
+ EELEC = -21264.1592 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60133.4365
+ Density = 0.9865
+ DV/DL = -53.7365
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 296.32 PRESS = 0.0
+ Etot = -15502.6368 EKtot = 3515.9341 EPtot = -19018.5709
+ BOND = 22.4422 ANGLE = 28.0035 DIHED = 21.3205
+ 1-4 NB = 17.4417 1-4 EEL = -652.8200 VDWAALS = 2740.6847
+ EELEC = -21195.6435 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60710.7629
+ Density = 0.9771
+ DV/DL = -57.8459
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 296.32 PRESS = 0.0
+ Etot = -15502.6368 EKtot = 3515.9341 EPtot = -19018.5709
+ BOND = 22.4422 ANGLE = 28.0035 DIHED = 21.3205
+ 1-4 NB = 17.4417 1-4 EEL = -652.8200 VDWAALS = 2740.6847
+ EELEC = -21195.6435 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60710.7629
+ Density = 0.9771
+ DV/DL = -57.8459
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 294.35 PRESS = 0.0
+ Etot = -15465.8211 EKtot = 3492.6011 EPtot = -18958.4222
+ BOND = 22.7076 ANGLE = 21.9022 DIHED = 23.1642
+ 1-4 NB = 15.1776 1-4 EEL = -647.1718 VDWAALS = 2910.4856
+ EELEC = -21304.6874 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60589.8089
+ Density = 0.9791
+ DV/DL = -48.1690
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 294.35 PRESS = 0.0
+ Etot = -15465.8211 EKtot = 3492.6011 EPtot = -18958.4222
+ BOND = 22.7076 ANGLE = 21.9022 DIHED = 23.1642
+ 1-4 NB = 15.1776 1-4 EEL = -647.1718 VDWAALS = 2910.4856
+ EELEC = -21304.6874 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60589.8089
+ Density = 0.9791
+ DV/DL = -48.1690
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 297.46 PRESS = 0.0
+ Etot = -15527.1182 EKtot = 3529.4922 EPtot = -19056.6104
+ BOND = 22.0529 ANGLE = 29.5365 DIHED = 23.5140
+ 1-4 NB = 16.5412 1-4 EEL = -660.7837 VDWAALS = 2805.2282
+ EELEC = -21292.6995 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60548.5078
+ Density = 0.9798
+ DV/DL = -55.5573
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 297.46 PRESS = 0.0
+ Etot = -15527.1182 EKtot = 3529.4922 EPtot = -19056.6104
+ BOND = 22.0529 ANGLE = 29.5365 DIHED = 23.5140
+ 1-4 NB = 16.5412 1-4 EEL = -660.7837 VDWAALS = 2805.2282
+ EELEC = -21292.6995 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60548.5078
+ Density = 0.9798
+ DV/DL = -55.5573
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 295.34 PRESS = 0.0
+ Etot = -15441.9327 EKtot = 3504.3958 EPtot = -18946.3285
+ BOND = 21.0900 ANGLE = 17.0158 DIHED = 20.1839
+ 1-4 NB = 14.5641 1-4 EEL = -648.1338 VDWAALS = 2834.5433
+ EELEC = -21205.5918 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59954.2027
+ Density = 0.9895
+ DV/DL = -49.0234
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 295.34 PRESS = 0.0
+ Etot = -15441.9325 EKtot = 3504.3960 EPtot = -18946.3285
+ BOND = 21.0900 ANGLE = 17.0158 DIHED = 20.1839
+ 1-4 NB = 14.5641 1-4 EEL = -648.1338 VDWAALS = 2834.5433
+ EELEC = -21205.5918 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59954.2027
+ Density = 0.9895
+ DV/DL = -49.0234
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 299.08 PRESS = 0.0
+ Etot = -15504.5880 EKtot = 3548.7876 EPtot = -19053.3756
+ BOND = 20.3646 ANGLE = 22.6379 DIHED = 17.6413
+ 1-4 NB = 15.8820 1-4 EEL = -647.4182 VDWAALS = 2811.0636
+ EELEC = -21293.5468 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.0168
+ Density = 0.9922
+ DV/DL = -50.1176
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 299.08 PRESS = 0.0
+ Etot = -15504.5880 EKtot = 3548.7876 EPtot = -19053.3756
+ BOND = 20.3646 ANGLE = 22.6379 DIHED = 17.6413
+ 1-4 NB = 15.8820 1-4 EEL = -647.4182 VDWAALS = 2811.0636
+ EELEC = -21293.5468 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.0168
+ Density = 0.9922
+ DV/DL = -50.1176
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 300.89 PRESS = 0.0
+ Etot = -15290.2428 EKtot = 3570.2385 EPtot = -18860.4813
+ BOND = 19.9047 ANGLE = 33.2553 DIHED = 16.0912
+ 1-4 NB = 11.9187 1-4 EEL = -647.7096 VDWAALS = 2741.1021
+ EELEC = -21035.0437 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59778.6161
+ Density = 0.9924
+ DV/DL = -57.8124
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 300.89 PRESS = 0.0
+ Etot = -15290.2428 EKtot = 3570.2385 EPtot = -18860.4813
+ BOND = 19.9047 ANGLE = 33.2553 DIHED = 16.0912
+ 1-4 NB = 11.9187 1-4 EEL = -647.7096 VDWAALS = 2741.1021
+ EELEC = -21035.0437 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59778.6161
+ Density = 0.9924
+ DV/DL = -57.8124
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 297.33 PRESS = 0.0
+ Etot = -15443.7262 EKtot = 3528.0017 EPtot = -18971.7279
+ BOND = 30.2983 ANGLE = 20.7085 DIHED = 20.6505
+ 1-4 NB = 14.3769 1-4 EEL = -654.5357 VDWAALS = 2729.7422
+ EELEC = -21132.9686 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59850.4922
+ Density = 0.9912
+ DV/DL = -61.6099
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 297.33 PRESS = 0.0
+ Etot = -15443.7262 EKtot = 3528.0017 EPtot = -18971.7279
+ BOND = 30.2983 ANGLE = 20.7085 DIHED = 20.6505
+ 1-4 NB = 14.3769 1-4 EEL = -654.5357 VDWAALS = 2729.7422
+ EELEC = -21132.9686 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59850.4922
+ Density = 0.9912
+ DV/DL = -61.6099
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 299.29 PRESS = 0.0
+ Etot = -15537.5048 EKtot = 3551.2671 EPtot = -19088.7719
+ BOND = 23.7938 ANGLE = 16.2034 DIHED = 20.6607
+ 1-4 NB = 17.9810 1-4 EEL = -653.1070 VDWAALS = 2824.8630
+ EELEC = -21339.1668 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.5112
+ Density = 0.9908
+ DV/DL = -57.5502
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 299.29 PRESS = 0.0
+ Etot = -15537.5048 EKtot = 3551.2671 EPtot = -19088.7719
+ BOND = 23.7938 ANGLE = 16.2034 DIHED = 20.6607
+ 1-4 NB = 17.9810 1-4 EEL = -653.1070 VDWAALS = 2824.8630
+ EELEC = -21339.1668 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59872.5112
+ Density = 0.9908
+ DV/DL = -57.5502
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 294.13 PRESS = 0.0
+ Etot = -15564.8829 EKtot = 3489.9736 EPtot = -19054.8565
+ BOND = 15.6189 ANGLE = 26.8526 DIHED = 15.8911
+ 1-4 NB = 14.2772 1-4 EEL = -651.0587 VDWAALS = 2731.1065
+ EELEC = -21207.5441 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.3238
+ Density = 0.9860
+ DV/DL = -45.8289
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 294.13 PRESS = 0.0
+ Etot = -15564.8829 EKtot = 3489.9736 EPtot = -19054.8565
+ BOND = 15.6189 ANGLE = 26.8526 DIHED = 15.8911
+ 1-4 NB = 14.2772 1-4 EEL = -651.0587 VDWAALS = 2731.1065
+ EELEC = -21207.5441 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.3238
+ Density = 0.9860
+ DV/DL = -45.8289
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 295.40 PRESS = 0.0
+ Etot = -15511.1942 EKtot = 3505.0576 EPtot = -19016.2519
+ BOND = 21.5543 ANGLE = 21.4768 DIHED = 36.1379
+ 1-4 NB = 17.4544 1-4 EEL = -651.1311 VDWAALS = 2872.8418
+ EELEC = -21334.5860 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59550.6757
+ Density = 0.9962
+ DV/DL = -56.1549
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 295.40 PRESS = 0.0
+ Etot = -15511.1942 EKtot = 3505.0576 EPtot = -19016.2519
+ BOND = 21.5543 ANGLE = 21.4768 DIHED = 36.1379
+ 1-4 NB = 17.4544 1-4 EEL = -651.1311 VDWAALS = 2872.8418
+ EELEC = -21334.5860 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59550.6757
+ Density = 0.9962
+ DV/DL = -56.1549
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 302.18 PRESS = 0.0
+ Etot = -15408.1368 EKtot = 3585.5486 EPtot = -18993.6854
+ BOND = 17.0290 ANGLE = 17.5401 DIHED = 27.2480
+ 1-4 NB = 13.4094 1-4 EEL = -652.3295 VDWAALS = 2671.2807
+ EELEC = -21087.8631 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59500.8181
+ Density = 0.9970
+ DV/DL = -52.3863
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 302.18 PRESS = 0.0
+ Etot = -15408.1368 EKtot = 3585.5486 EPtot = -18993.6854
+ BOND = 17.0290 ANGLE = 17.5401 DIHED = 27.2480
+ 1-4 NB = 13.4094 1-4 EEL = -652.3295 VDWAALS = 2671.2807
+ EELEC = -21087.8631 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59500.8181
+ Density = 0.9970
+ DV/DL = -52.3863
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 290.97 PRESS = 0.0
+ Etot = -15604.3086 EKtot = 3452.4653 EPtot = -19056.7740
+ BOND = 13.4297 ANGLE = 17.5606 DIHED = 21.0910
+ 1-4 NB = 14.5831 1-4 EEL = -645.5279 VDWAALS = 2780.4940
+ EELEC = -21258.4043 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59363.9118
+ Density = 0.9993
+ DV/DL = -48.6412
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 290.97 PRESS = 0.0
+ Etot = -15604.3086 EKtot = 3452.4653 EPtot = -19056.7740
+ BOND = 13.4297 ANGLE = 17.5606 DIHED = 21.0910
+ 1-4 NB = 14.5831 1-4 EEL = -645.5279 VDWAALS = 2780.4940
+ EELEC = -21258.4043 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59363.9118
+ Density = 0.9993
+ DV/DL = -48.6412
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 301.80 PRESS = 0.0
+ Etot = -15406.9012 EKtot = 3580.9922 EPtot = -18987.8934
+ BOND = 26.4585 ANGLE = 32.3127 DIHED = 26.8515
+ 1-4 NB = 12.3973 1-4 EEL = -647.3025 VDWAALS = 2785.2242
+ EELEC = -21223.8351 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59713.7218
+ Density = 0.9935
+ DV/DL = -55.6998
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 301.80 PRESS = 0.0
+ Etot = -15406.9012 EKtot = 3580.9922 EPtot = -18987.8934
+ BOND = 26.4585 ANGLE = 32.3127 DIHED = 26.8515
+ 1-4 NB = 12.3973 1-4 EEL = -647.3025 VDWAALS = 2785.2242
+ EELEC = -21223.8351 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59713.7218
+ Density = 0.9935
+ DV/DL = -55.6998
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 292.03 PRESS = 0.0
+ Etot = -15637.4568 EKtot = 3465.1135 EPtot = -19102.5703
+ BOND = 19.8219 ANGLE = 20.0017 DIHED = 27.9679
+ 1-4 NB = 17.7440 1-4 EEL = -650.7353 VDWAALS = 2814.3124
+ EELEC = -21351.6829 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.8262
+ Density = 0.9908
+ DV/DL = -55.1189
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 292.03 PRESS = 0.0
+ Etot = -15637.4568 EKtot = 3465.1135 EPtot = -19102.5703
+ BOND = 19.8219 ANGLE = 20.0017 DIHED = 27.9679
+ 1-4 NB = 17.7440 1-4 EEL = -650.7353 VDWAALS = 2814.3124
+ EELEC = -21351.6829 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.8262
+ Density = 0.9908
+ DV/DL = -55.1189
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 301.29 PRESS = 0.0
+ Etot = -15457.2441 EKtot = 3574.9094 EPtot = -19032.1536
+ BOND = 24.2632 ANGLE = 26.1616 DIHED = 24.3456
+ 1-4 NB = 17.6818 1-4 EEL = -653.1464 VDWAALS = 2787.6867
+ EELEC = -21259.1461 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.6246
+ Density = 0.9900
+ DV/DL = -55.9930
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 301.29 PRESS = 0.0
+ Etot = -15457.2441 EKtot = 3574.9094 EPtot = -19032.1536
+ BOND = 24.2632 ANGLE = 26.1616 DIHED = 24.3456
+ 1-4 NB = 17.6818 1-4 EEL = -653.1464 VDWAALS = 2787.6867
+ EELEC = -21259.1461 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59921.6246
+ Density = 0.9900
+ DV/DL = -55.9930
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 298.10 PRESS = 0.0
+ Etot = -15413.8831 EKtot = 3537.1108 EPtot = -18950.9939
+ BOND = 23.2889 ANGLE = 26.3461 DIHED = 27.8923
+ 1-4 NB = 13.4970 1-4 EEL = -648.3294 VDWAALS = 2817.8207
+ EELEC = -21211.5095 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.0510
+ Density = 0.9903
+ DV/DL = -59.0142
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 298.10 PRESS = 0.0
+ Etot = -15413.8831 EKtot = 3537.1108 EPtot = -18950.9939
+ BOND = 23.2889 ANGLE = 26.3461 DIHED = 27.8923
+ 1-4 NB = 13.4970 1-4 EEL = -648.3294 VDWAALS = 2817.8207
+ EELEC = -21211.5095 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.0510
+ Density = 0.9903
+ DV/DL = -59.0142
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 301.05 PRESS = 0.0
+ Etot = -15465.2898 EKtot = 3572.1523 EPtot = -19037.4421
+ BOND = 18.9200 ANGLE = 23.7588 DIHED = 25.9073
+ 1-4 NB = 17.9316 1-4 EEL = -659.7817 VDWAALS = 2844.4942
+ EELEC = -21308.6723 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.9235
+ Density = 0.9869
+ DV/DL = -51.1159
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 301.05 PRESS = 0.0
+ Etot = -15465.2898 EKtot = 3572.1523 EPtot = -19037.4421
+ BOND = 18.9200 ANGLE = 23.7588 DIHED = 25.9073
+ 1-4 NB = 17.9316 1-4 EEL = -659.7817 VDWAALS = 2844.4942
+ EELEC = -21308.6723 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60107.9235
+ Density = 0.9869
+ DV/DL = -51.1159
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 295.28 PRESS = 0.0
+ Etot = -15508.9031 EKtot = 3503.6013 EPtot = -19012.5045
+ BOND = 22.4974 ANGLE = 31.5457 DIHED = 27.0394
+ 1-4 NB = 16.2010 1-4 EEL = -650.4962 VDWAALS = 2698.0731
+ EELEC = -21157.3649 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.0770
+ Density = 0.9821
+ DV/DL = -53.6393
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 295.28 PRESS = 0.0
+ Etot = -15508.9031 EKtot = 3503.6013 EPtot = -19012.5045
+ BOND = 22.4974 ANGLE = 31.5457 DIHED = 27.0394
+ 1-4 NB = 16.2010 1-4 EEL = -650.4962 VDWAALS = 2698.0731
+ EELEC = -21157.3649 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.0770
+ Density = 0.9821
+ DV/DL = -53.6393
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 294.22 PRESS = 0.0
+ Etot = -15570.8196 EKtot = 3491.0903 EPtot = -19061.9099
+ BOND = 19.1667 ANGLE = 17.1668 DIHED = 21.9011
+ 1-4 NB = 15.6886 1-4 EEL = -650.6197 VDWAALS = 2838.7888
+ EELEC = -21324.0022 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.9938
+ Density = 0.9889
+ DV/DL = -52.7971
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 294.22 PRESS = 0.0
+ Etot = -15570.8196 EKtot = 3491.0903 EPtot = -19061.9099
+ BOND = 19.1667 ANGLE = 17.1668 DIHED = 21.9011
+ 1-4 NB = 15.6886 1-4 EEL = -650.6197 VDWAALS = 2838.7888
+ EELEC = -21324.0022 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.9938
+ Density = 0.9889
+ DV/DL = -52.7971
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 291.61 PRESS = 0.0
+ Etot = -15465.7585 EKtot = 3460.0508 EPtot = -18925.8093
+ BOND = 17.6314 ANGLE = 22.6050 DIHED = 25.2209
+ 1-4 NB = 16.1671 1-4 EEL = -645.8370 VDWAALS = 2735.6625
+ EELEC = -21097.2593 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.0339
+ Density = 0.9913
+ DV/DL = -56.4286
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 291.61 PRESS = 0.0
+ Etot = -15465.7585 EKtot = 3460.0508 EPtot = -18925.8093
+ BOND = 17.6314 ANGLE = 22.6050 DIHED = 25.2209
+ 1-4 NB = 16.1671 1-4 EEL = -645.8370 VDWAALS = 2735.6625
+ EELEC = -21097.2593 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.0339
+ Density = 0.9913
+ DV/DL = -56.4286
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 297.62 PRESS = 0.0
+ Etot = -15579.1492 EKtot = 3531.4473 EPtot = -19110.5965
+ BOND = 23.4490 ANGLE = 24.7498 DIHED = 26.3996
+ 1-4 NB = 12.4139 1-4 EEL = -647.3836 VDWAALS = 2749.8950
+ EELEC = -21300.1203 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60348.0756
+ Density = 0.9830
+ DV/DL = -53.9606
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 297.62 PRESS = 0.0
+ Etot = -15579.1492 EKtot = 3531.4473 EPtot = -19110.5965
+ BOND = 23.4490 ANGLE = 24.7498 DIHED = 26.3996
+ 1-4 NB = 12.4139 1-4 EEL = -647.3836 VDWAALS = 2749.8950
+ EELEC = -21300.1203 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60348.0756
+ Density = 0.9830
+ DV/DL = -53.9606
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 295.00 PRESS = 0.0
+ Etot = -15561.1625 EKtot = 3500.2900 EPtot = -19061.4526
+ BOND = 18.7004 ANGLE = 27.3496 DIHED = 24.9121
+ 1-4 NB = 15.9265 1-4 EEL = -651.2303 VDWAALS = 2768.1008
+ EELEC = -21265.2117 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60581.0062
+ Density = 0.9792
+ DV/DL = -59.8982
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 295.00 PRESS = 0.0
+ Etot = -15561.1628 EKtot = 3500.2898 EPtot = -19061.4526
+ BOND = 18.7004 ANGLE = 27.3496 DIHED = 24.9121
+ 1-4 NB = 15.9265 1-4 EEL = -651.2303 VDWAALS = 2768.1008
+ EELEC = -21265.2117 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60581.0062
+ Density = 0.9792
+ DV/DL = -59.8982
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 297.63 PRESS = 0.0
+ Etot = -15424.0636 EKtot = 3531.5464 EPtot = -18955.6100
+ BOND = 23.3487 ANGLE = 27.1616 DIHED = 22.9662
+ 1-4 NB = 15.0360 1-4 EEL = -646.9322 VDWAALS = 2697.5070
+ EELEC = -21094.6973 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60557.3602
+ Density = 0.9796
+ DV/DL = -46.8214
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 297.63 PRESS = 0.0
+ Etot = -15424.0636 EKtot = 3531.5464 EPtot = -18955.6100
+ BOND = 23.3487 ANGLE = 27.1616 DIHED = 22.9662
+ 1-4 NB = 15.0360 1-4 EEL = -646.9322 VDWAALS = 2697.5070
+ EELEC = -21094.6973 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60557.3602
+ Density = 0.9796
+ DV/DL = -46.8214
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 298.82 PRESS = 0.0
+ Etot = -15536.0597 EKtot = 3545.6230 EPtot = -19081.6828
+ BOND = 18.1887 ANGLE = 20.2849 DIHED = 24.9900
+ 1-4 NB = 16.5864 1-4 EEL = -651.9436 VDWAALS = 2830.3841
+ EELEC = -21340.1734 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60276.6159
+ Density = 0.9842
+ DV/DL = -51.6335
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 298.82 PRESS = 0.0
+ Etot = -15536.0597 EKtot = 3545.6230 EPtot = -19081.6828
+ BOND = 18.1887 ANGLE = 20.2849 DIHED = 24.9900
+ 1-4 NB = 16.5864 1-4 EEL = -651.9436 VDWAALS = 2830.3841
+ EELEC = -21340.1734 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60276.6159
+ Density = 0.9842
+ DV/DL = -51.6335
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 305.56 PRESS = 0.0
+ Etot = -15392.3304 EKtot = 3625.6436 EPtot = -19017.9739
+ BOND = 27.4259 ANGLE = 25.5474 DIHED = 27.7107
+ 1-4 NB = 14.7434 1-4 EEL = -646.8415 VDWAALS = 2710.6151
+ EELEC = -21177.1749 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.6971
+ Density = 0.9901
+ DV/DL = -51.9997
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 305.56 PRESS = 0.0
+ Etot = -15392.3304 EKtot = 3625.6436 EPtot = -19017.9739
+ BOND = 27.4259 ANGLE = 25.5474 DIHED = 27.7107
+ 1-4 NB = 14.7434 1-4 EEL = -646.8415 VDWAALS = 2710.6151
+ EELEC = -21177.1749 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.6971
+ Density = 0.9901
+ DV/DL = -51.9997
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 298.97 PRESS = 0.0
+ Etot = -15553.3385 EKtot = 3547.4866 EPtot = -19100.8251
+ BOND = 24.5070 ANGLE = 23.9143 DIHED = 22.6117
+ 1-4 NB = 18.4631 1-4 EEL = -655.7013 VDWAALS = 2800.5210
+ EELEC = -21335.1408 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.3082
+ Density = 0.9875
+ DV/DL = -50.6816
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 298.97 PRESS = 0.0
+ Etot = -15553.3385 EKtot = 3547.4866 EPtot = -19100.8251
+ BOND = 24.5070 ANGLE = 23.9143 DIHED = 22.6117
+ 1-4 NB = 18.4631 1-4 EEL = -655.7013 VDWAALS = 2800.5210
+ EELEC = -21335.1408 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.3082
+ Density = 0.9875
+ DV/DL = -50.6816
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 296.00 PRESS = 0.0
+ Etot = -15343.7004 EKtot = 3512.1362 EPtot = -18855.8367
+ BOND = 18.2659 ANGLE = 21.5248 DIHED = 26.1560
+ 1-4 NB = 16.2869 1-4 EEL = -648.4402 VDWAALS = 2617.0026
+ EELEC = -20906.6327 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59796.6196
+ Density = 0.9921
+ DV/DL = -50.6199
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 296.00 PRESS = 0.0
+ Etot = -15343.7004 EKtot = 3512.1362 EPtot = -18855.8367
+ BOND = 18.2659 ANGLE = 21.5248 DIHED = 26.1560
+ 1-4 NB = 16.2869 1-4 EEL = -648.4402 VDWAALS = 2617.0026
+ EELEC = -20906.6327 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59796.6196
+ Density = 0.9921
+ DV/DL = -50.6199
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 298.06 PRESS = 0.0
+ Etot = -15467.3963 EKtot = 3536.6926 EPtot = -19004.0889
+ BOND = 21.3215 ANGLE = 18.6400 DIHED = 22.1018
+ 1-4 NB = 15.6001 1-4 EEL = -651.0927 VDWAALS = 2756.3028
+ EELEC = -21186.9624 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.5555
+ Density = 0.9906
+ DV/DL = -50.7721
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 298.06 PRESS = 0.0
+ Etot = -15467.3963 EKtot = 3536.6926 EPtot = -19004.0889
+ BOND = 21.3215 ANGLE = 18.6400 DIHED = 22.1018
+ 1-4 NB = 15.6001 1-4 EEL = -651.0927 VDWAALS = 2756.3028
+ EELEC = -21186.9624 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.5555
+ Density = 0.9906
+ DV/DL = -50.7721
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 296.52 PRESS = 0.0
+ Etot = -15450.9742 EKtot = 3518.3572 EPtot = -18969.3314
+ BOND = 19.3426 ANGLE = 20.6117 DIHED = 20.4690
+ 1-4 NB = 17.4207 1-4 EEL = -654.3986 VDWAALS = 2807.2966
+ EELEC = -21200.0735 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60229.3911
+ Density = 0.9850
+ DV/DL = -53.4670
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 296.52 PRESS = 0.0
+ Etot = -15450.9742 EKtot = 3518.3572 EPtot = -18969.3314
+ BOND = 19.3426 ANGLE = 20.6117 DIHED = 20.4690
+ 1-4 NB = 17.4207 1-4 EEL = -654.3986 VDWAALS = 2807.2966
+ EELEC = -21200.0735 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60229.3911
+ Density = 0.9850
+ DV/DL = -53.4670
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 294.56 PRESS = 0.0
+ Etot = -15547.4920 EKtot = 3495.1033 EPtot = -19042.5953
+ BOND = 20.8190 ANGLE = 26.0919 DIHED = 23.3353
+ 1-4 NB = 18.3718 1-4 EEL = -649.6574 VDWAALS = 2765.2345
+ EELEC = -21246.7903 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.9312
+ Density = 0.9897
+ DV/DL = -56.6665
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 294.56 PRESS = 0.0
+ Etot = -15547.4920 EKtot = 3495.1033 EPtot = -19042.5953
+ BOND = 20.8190 ANGLE = 26.0919 DIHED = 23.3353
+ 1-4 NB = 18.3718 1-4 EEL = -649.6574 VDWAALS = 2765.2345
+ EELEC = -21246.7903 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.9312
+ Density = 0.9897
+ DV/DL = -56.6665
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 298.01 PRESS = 0.0
+ Etot = -15569.0948 EKtot = 3536.0100 EPtot = -19105.1048
+ BOND = 17.0312 ANGLE = 25.1056 DIHED = 32.2286
+ 1-4 NB = 13.6287 1-4 EEL = -649.8542 VDWAALS = 2809.6502
+ EELEC = -21352.8949 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59551.8400
+ Density = 0.9962
+ DV/DL = -56.4129
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 298.01 PRESS = 0.0
+ Etot = -15569.0948 EKtot = 3536.0100 EPtot = -19105.1048
+ BOND = 17.0312 ANGLE = 25.1056 DIHED = 32.2286
+ 1-4 NB = 13.6287 1-4 EEL = -649.8542 VDWAALS = 2809.6502
+ EELEC = -21352.8949 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59551.8400
+ Density = 0.9962
+ DV/DL = -56.4129
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 303.49 PRESS = 0.0
+ Etot = -15401.4997 EKtot = 3601.0715 EPtot = -19002.5713
+ BOND = 22.4125 ANGLE = 24.8073 DIHED = 26.4570
+ 1-4 NB = 14.6736 1-4 EEL = -651.3073 VDWAALS = 2747.7227
+ EELEC = -21187.3370 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.7335
+ Density = 0.9941
+ DV/DL = -55.0521
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 303.49 PRESS = 0.0
+ Etot = -15401.4997 EKtot = 3601.0715 EPtot = -19002.5713
+ BOND = 22.4125 ANGLE = 24.8073 DIHED = 26.4570
+ 1-4 NB = 14.6736 1-4 EEL = -651.3073 VDWAALS = 2747.7227
+ EELEC = -21187.3370 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.7335
+ Density = 0.9941
+ DV/DL = -55.0521
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 301.60 PRESS = 0.0
+ Etot = -15500.0577 EKtot = 3578.6079 EPtot = -19078.6656
+ BOND = 19.9101 ANGLE = 24.2596 DIHED = 22.2959
+ 1-4 NB = 15.1425 1-4 EEL = -650.0564 VDWAALS = 2815.9752
+ EELEC = -21326.1925 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59801.3945
+ Density = 0.9920
+ DV/DL = -56.9140
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 301.60 PRESS = 0.0
+ Etot = -15500.0577 EKtot = 3578.6079 EPtot = -19078.6656
+ BOND = 19.9101 ANGLE = 24.2596 DIHED = 22.2959
+ 1-4 NB = 15.1425 1-4 EEL = -650.0564 VDWAALS = 2815.9752
+ EELEC = -21326.1925 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59801.3945
+ Density = 0.9920
+ DV/DL = -56.9140
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 298.70 PRESS = 0.0
+ Etot = -15458.2624 EKtot = 3544.2153 EPtot = -19002.4777
+ BOND = 23.3133 ANGLE = 23.0231 DIHED = 26.5534
+ 1-4 NB = 17.7054 1-4 EEL = -661.8254 VDWAALS = 2724.5453
+ EELEC = -21155.7929 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.9055
+ Density = 0.9907
+ DV/DL = -54.1711
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 298.70 PRESS = 0.0
+ Etot = -15458.2624 EKtot = 3544.2153 EPtot = -19002.4777
+ BOND = 23.3133 ANGLE = 23.0231 DIHED = 26.5534
+ 1-4 NB = 17.7054 1-4 EEL = -661.8254 VDWAALS = 2724.5453
+ EELEC = -21155.7929 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.9055
+ Density = 0.9907
+ DV/DL = -54.1711
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 295.75 PRESS = 0.0
+ Etot = -15386.9122 EKtot = 3509.2207 EPtot = -18896.1329
+ BOND = 17.7197 ANGLE = 26.4887 DIHED = 25.0485
+ 1-4 NB = 14.0719 1-4 EEL = -649.7947 VDWAALS = 2732.5721
+ EELEC = -21062.2389 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.3111
+ Density = 0.9835
+ DV/DL = -50.0273
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 295.75 PRESS = 0.0
+ Etot = -15386.9122 EKtot = 3509.2207 EPtot = -18896.1329
+ BOND = 17.7197 ANGLE = 26.4887 DIHED = 25.0485
+ 1-4 NB = 14.0719 1-4 EEL = -649.7947 VDWAALS = 2732.5721
+ EELEC = -21062.2389 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60319.3111
+ Density = 0.9835
+ DV/DL = -50.0273
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 297.69 PRESS = 0.0
+ Etot = -15522.6352 EKtot = 3532.2532 EPtot = -19054.8884
+ BOND = 22.5268 ANGLE = 19.1085 DIHED = 20.4203
+ 1-4 NB = 16.6635 1-4 EEL = -657.0057 VDWAALS = 2772.5309
+ EELEC = -21249.1327 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.0076
+ Density = 0.9899
+ DV/DL = -55.8569
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 297.69 PRESS = 0.0
+ Etot = -15522.6350 EKtot = 3532.2534 EPtot = -19054.8884
+ BOND = 22.5268 ANGLE = 19.1085 DIHED = 20.4203
+ 1-4 NB = 16.6635 1-4 EEL = -657.0057 VDWAALS = 2772.5309
+ EELEC = -21249.1327 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.0076
+ Density = 0.9899
+ DV/DL = -55.8569
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 294.22 PRESS = 0.0
+ Etot = -15502.6118 EKtot = 3491.0476 EPtot = -18993.6594
+ BOND = 25.2782 ANGLE = 20.9099 DIHED = 22.1348
+ 1-4 NB = 18.7812 1-4 EEL = -660.4621 VDWAALS = 2792.7742
+ EELEC = -21213.0756 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.3637
+ Density = 0.9843
+ DV/DL = -51.5061
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 294.22 PRESS = 0.0
+ Etot = -15502.6118 EKtot = 3491.0476 EPtot = -18993.6594
+ BOND = 25.2782 ANGLE = 20.9099 DIHED = 22.1348
+ 1-4 NB = 18.7812 1-4 EEL = -660.4621 VDWAALS = 2792.7742
+ EELEC = -21213.0756 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.3637
+ Density = 0.9843
+ DV/DL = -51.5061
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 296.61 PRESS = 0.0
+ Etot = -15567.0930 EKtot = 3519.4128 EPtot = -19086.5059
+ BOND = 15.9108 ANGLE = 20.1001 DIHED = 21.0928
+ 1-4 NB = 16.7322 1-4 EEL = -653.1526 VDWAALS = 2749.0153
+ EELEC = -21256.2045 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.2908
+ Density = 0.9811
+ DV/DL = -54.1249
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 296.61 PRESS = 0.0
+ Etot = -15567.0930 EKtot = 3519.4128 EPtot = -19086.5059
+ BOND = 15.9108 ANGLE = 20.1001 DIHED = 21.0928
+ 1-4 NB = 16.7322 1-4 EEL = -653.1526 VDWAALS = 2749.0153
+ EELEC = -21256.2045 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.2908
+ Density = 0.9811
+ DV/DL = -54.1249
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 291.17 PRESS = 0.0
+ Etot = -15527.2683 EKtot = 3454.8887 EPtot = -18982.1570
+ BOND = 21.5138 ANGLE = 22.0332 DIHED = 22.3679
+ 1-4 NB = 13.9379 1-4 EEL = -653.1267 VDWAALS = 2783.9777
+ EELEC = -21192.8607 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60849.0824
+ Density = 0.9749
+ DV/DL = -53.1825
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 291.17 PRESS = 0.0
+ Etot = -15527.2683 EKtot = 3454.8887 EPtot = -18982.1570
+ BOND = 21.5138 ANGLE = 22.0332 DIHED = 22.3679
+ 1-4 NB = 13.9379 1-4 EEL = -653.1267 VDWAALS = 2783.9777
+ EELEC = -21192.8607 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60849.0824
+ Density = 0.9749
+ DV/DL = -53.1825
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 292.64 PRESS = 0.0
+ Etot = -15460.9552 EKtot = 3472.2864 EPtot = -18933.2415
+ BOND = 22.6124 ANGLE = 26.4223 DIHED = 25.0265
+ 1-4 NB = 16.1758 1-4 EEL = -656.4813 VDWAALS = 2664.1890
+ EELEC = -21031.1863 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60706.4340
+ Density = 0.9772
+ DV/DL = -44.7481
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 292.64 PRESS = 0.0
+ Etot = -15460.9552 EKtot = 3472.2864 EPtot = -18933.2415
+ BOND = 22.6124 ANGLE = 26.4223 DIHED = 25.0265
+ 1-4 NB = 16.1758 1-4 EEL = -656.4813 VDWAALS = 2664.1890
+ EELEC = -21031.1863 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60706.4340
+ Density = 0.9772
+ DV/DL = -44.7481
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 297.52 PRESS = 0.0
+ Etot = -15581.0489 EKtot = 3530.2681 EPtot = -19111.3169
+ BOND = 26.5971 ANGLE = 29.1662 DIHED = 32.0026
+ 1-4 NB = 13.9848 1-4 EEL = -652.2133 VDWAALS = 2760.6729
+ EELEC = -21321.5273 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59471.0770
+ Density = 0.9975
+ DV/DL = -50.0677
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 297.52 PRESS = 0.0
+ Etot = -15581.0489 EKtot = 3530.2681 EPtot = -19111.3169
+ BOND = 26.5971 ANGLE = 29.1662 DIHED = 32.0026
+ 1-4 NB = 13.9848 1-4 EEL = -652.2133 VDWAALS = 2760.6729
+ EELEC = -21321.5273 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59471.0770
+ Density = 0.9975
+ DV/DL = -50.0677
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 291.51 PRESS = 0.0
+ Etot = -15585.9596 EKtot = 3458.8735 EPtot = -19044.8332
+ BOND = 20.4442 ANGLE = 17.6650 DIHED = 24.0651
+ 1-4 NB = 17.4356 1-4 EEL = -651.2467 VDWAALS = 2670.8989
+ EELEC = -21144.0953 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59782.6466
+ Density = 0.9923
+ DV/DL = -51.5575
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 291.51 PRESS = 0.0
+ Etot = -15585.9596 EKtot = 3458.8735 EPtot = -19044.8332
+ BOND = 20.4442 ANGLE = 17.6650 DIHED = 24.0651
+ 1-4 NB = 17.4356 1-4 EEL = -651.2467 VDWAALS = 2670.8989
+ EELEC = -21144.0953 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59782.6466
+ Density = 0.9923
+ DV/DL = -51.5575
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 293.10 PRESS = 0.0
+ Etot = -15525.4153 EKtot = 3477.8386 EPtot = -19003.2539
+ BOND = 21.5427 ANGLE = 28.2787 DIHED = 21.3976
+ 1-4 NB = 15.9213 1-4 EEL = -654.7904 VDWAALS = 2915.3705
+ EELEC = -21350.9744 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.7866
+ Density = 0.9932
+ DV/DL = -53.5023
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 293.10 PRESS = 0.0
+ Etot = -15525.4153 EKtot = 3477.8386 EPtot = -19003.2539
+ BOND = 21.5427 ANGLE = 28.2787 DIHED = 21.3976
+ 1-4 NB = 15.9213 1-4 EEL = -654.7904 VDWAALS = 2915.3705
+ EELEC = -21350.9744 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.7866
+ Density = 0.9932
+ DV/DL = -53.5023
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.79 PRESS = 0.0
+ Etot = -15495.6127 EKtot = 3533.4253 EPtot = -19029.0379
+ BOND = 20.8727 ANGLE = 23.5967 DIHED = 23.1538
+ 1-4 NB = 15.6035 1-4 EEL = -651.8777 VDWAALS = 2783.5805
+ EELEC = -21243.9675 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60037.0422
+ Density = 0.9881
+ DV/DL = -53.6616
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.76 PRESS = 0.0
+ Etot = 68.3869 EKtot = 44.6273 EPtot = 58.0466
+ BOND = 4.0320 ANGLE = 3.8285 DIHED = 4.0808
+ 1-4 NB = 1.4423 1-4 EEL = 4.1849 VDWAALS = 64.1565
+ EELEC = 94.5186 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 358.0863
+ Density = 0.0059
+ DV/DL = 3.5206
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.79 PRESS = 0.0
+ Etot = -15495.6127 EKtot = 3533.4253 EPtot = -19029.0379
+ BOND = 20.8727 ANGLE = 23.5967 DIHED = 23.1538
+ 1-4 NB = 15.6035 1-4 EEL = -651.8777 VDWAALS = 2783.5805
+ EELEC = -21243.9675 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60037.0422
+ Density = 0.9881
+ DV/DL = -53.6616
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.76 PRESS = 0.0
+ Etot = 68.3869 EKtot = 44.6273 EPtot = 58.0466
+ BOND = 4.0320 ANGLE = 3.8285 DIHED = 4.0808
+ 1-4 NB = 1.4423 1-4 EEL = 4.1849 VDWAALS = 64.1565
+ EELEC = 94.5186 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 358.0863
+ Density = 0.0059
+ DV/DL = 3.5206
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.76 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -53.1263
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -53.1263
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 299.48 PRESS = 0.0
+ Etot = -15503.5802 EKtot = 3553.4790 EPtot = -19057.0592
+ BOND = 18.4860 ANGLE = 25.4821 DIHED = 25.9405
+ 1-4 NB = 14.3613 1-4 EEL = -650.7223 VDWAALS = 2796.7558
+ EELEC = -21287.3627 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60302.2259
+ Density = 0.9838
+ DV/DL = -57.2544
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 299.48 PRESS = 0.0
+ Etot = -15503.5802 EKtot = 3553.4790 EPtot = -19057.0592
+ BOND = 18.4860 ANGLE = 25.4821 DIHED = 25.9405
+ 1-4 NB = 14.3613 1-4 EEL = -650.7223 VDWAALS = 2796.7558
+ EELEC = -21287.3627 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60302.2259
+ Density = 0.9838
+ DV/DL = -57.2544
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 295.88 PRESS = 0.0
+ Etot = -15499.8769 EKtot = 3510.7124 EPtot = -19010.5893
+ BOND = 16.9905 ANGLE = 28.2342 DIHED = 33.2106
+ 1-4 NB = 15.2472 1-4 EEL = -647.3174 VDWAALS = 2805.1732
+ EELEC = -21262.1275 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60224.6302
+ Density = 0.9850
+ DV/DL = -53.3853
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 295.88 PRESS = 0.0
+ Etot = -15499.8769 EKtot = 3510.7124 EPtot = -19010.5893
+ BOND = 16.9905 ANGLE = 28.2342 DIHED = 33.2106
+ 1-4 NB = 15.2472 1-4 EEL = -647.3174 VDWAALS = 2805.1732
+ EELEC = -21262.1275 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60224.6302
+ Density = 0.9850
+ DV/DL = -53.3853
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 302.49 PRESS = 0.0
+ Etot = -15372.4734 EKtot = 3589.1782 EPtot = -18961.6516
+ BOND = 19.0742 ANGLE = 25.9734 DIHED = 27.9532
+ 1-4 NB = 19.3050 1-4 EEL = -660.2094 VDWAALS = 2869.3860
+ EELEC = -21263.1340 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60411.2943
+ Density = 0.9820
+ DV/DL = -55.6835
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 302.49 PRESS = 0.0
+ Etot = -15372.4734 EKtot = 3589.1782 EPtot = -18961.6516
+ BOND = 19.0742 ANGLE = 25.9734 DIHED = 27.9532
+ 1-4 NB = 19.3050 1-4 EEL = -660.2094 VDWAALS = 2869.3860
+ EELEC = -21263.1340 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60411.2943
+ Density = 0.9820
+ DV/DL = -55.6835
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 299.54 PRESS = 0.0
+ Etot = -15512.8336 EKtot = 3554.1934 EPtot = -19067.0270
+ BOND = 18.2760 ANGLE = 33.8449 DIHED = 26.0674
+ 1-4 NB = 15.8236 1-4 EEL = -643.5703 VDWAALS = 2617.9192
+ EELEC = -21135.3877 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60388.8895
+ Density = 0.9824
+ DV/DL = -56.5714
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 299.54 PRESS = 0.0
+ Etot = -15512.8336 EKtot = 3554.1934 EPtot = -19067.0270
+ BOND = 18.2760 ANGLE = 33.8449 DIHED = 26.0674
+ 1-4 NB = 15.8236 1-4 EEL = -643.5703 VDWAALS = 2617.9192
+ EELEC = -21135.3877 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60388.8895
+ Density = 0.9824
+ DV/DL = -56.5714
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 302.57 PRESS = 0.0
+ Etot = -15485.4548 EKtot = 3590.2075 EPtot = -19075.6623
+ BOND = 26.4276 ANGLE = 22.3977 DIHED = 24.1831
+ 1-4 NB = 18.5861 1-4 EEL = -664.4319 VDWAALS = 2818.5451
+ EELEC = -21321.3701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.4956
+ Density = 0.9813
+ DV/DL = -56.7262
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 302.57 PRESS = 0.0
+ Etot = -15485.4548 EKtot = 3590.2075 EPtot = -19075.6623
+ BOND = 26.4276 ANGLE = 22.3977 DIHED = 24.1831
+ 1-4 NB = 18.5861 1-4 EEL = -664.4319 VDWAALS = 2818.5451
+ EELEC = -21321.3701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.4956
+ Density = 0.9813
+ DV/DL = -56.7262
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 296.67 PRESS = 0.0
+ Etot = -15492.9320 EKtot = 3520.2021 EPtot = -19013.1341
+ BOND = 20.0416 ANGLE = 25.6314 DIHED = 23.7498
+ 1-4 NB = 15.6043 1-4 EEL = -651.0961 VDWAALS = 2835.8715
+ EELEC = -21282.9367 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.2730
+ Density = 0.9878
+ DV/DL = -56.7116
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 296.67 PRESS = 0.0
+ Etot = -15492.9320 EKtot = 3520.2021 EPtot = -19013.1341
+ BOND = 20.0416 ANGLE = 25.6314 DIHED = 23.7498
+ 1-4 NB = 15.6043 1-4 EEL = -651.0961 VDWAALS = 2835.8715
+ EELEC = -21282.9367 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.2730
+ Density = 0.9878
+ DV/DL = -56.7116
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 298.84 PRESS = 0.0
+ Etot = -15464.6732 EKtot = 3545.9285 EPtot = -19010.6016
+ BOND = 22.3197 ANGLE = 27.2224 DIHED = 25.2595
+ 1-4 NB = 16.7522 1-4 EEL = -658.4386 VDWAALS = 2747.0629
+ EELEC = -21190.7796 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.8725
+ Density = 0.9897
+ DV/DL = -60.0518
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 298.84 PRESS = 0.0
+ Etot = -15464.6732 EKtot = 3545.9285 EPtot = -19010.6016
+ BOND = 22.3197 ANGLE = 27.2224 DIHED = 25.2595
+ 1-4 NB = 16.7522 1-4 EEL = -658.4386 VDWAALS = 2747.0629
+ EELEC = -21190.7796 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.8725
+ Density = 0.9897
+ DV/DL = -60.0518
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 293.62 PRESS = 0.0
+ Etot = -15502.4826 EKtot = 3484.0027 EPtot = -18986.4853
+ BOND = 18.2512 ANGLE = 21.6682 DIHED = 20.7782
+ 1-4 NB = 16.5867 1-4 EEL = -649.5047 VDWAALS = 2817.3828
+ EELEC = -21231.6475 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60628.2538
+ Density = 0.9785
+ DV/DL = -56.4845
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 293.62 PRESS = 0.0
+ Etot = -15502.4826 EKtot = 3484.0027 EPtot = -18986.4853
+ BOND = 18.2512 ANGLE = 21.6682 DIHED = 20.7782
+ 1-4 NB = 16.5867 1-4 EEL = -649.5047 VDWAALS = 2817.3828
+ EELEC = -21231.6475 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60628.2538
+ Density = 0.9785
+ DV/DL = -56.4845
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 298.40 PRESS = 0.0
+ Etot = -15530.6574 EKtot = 3540.6797 EPtot = -19071.3371
+ BOND = 19.2671 ANGLE = 24.5220 DIHED = 21.1792
+ 1-4 NB = 13.4278 1-4 EEL = -650.4378 VDWAALS = 2700.0559
+ EELEC = -21199.3513 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59456.9235
+ Density = 0.9978
+ DV/DL = -60.0854
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 298.40 PRESS = 0.0
+ Etot = -15530.6574 EKtot = 3540.6797 EPtot = -19071.3371
+ BOND = 19.2671 ANGLE = 24.5220 DIHED = 21.1792
+ 1-4 NB = 13.4278 1-4 EEL = -650.4378 VDWAALS = 2700.0559
+ EELEC = -21199.3513 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59456.9235
+ Density = 0.9978
+ DV/DL = -60.0854
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 301.22 PRESS = 0.0
+ Etot = -15498.2875 EKtot = 3574.1855 EPtot = -19072.4730
+ BOND = 17.7116 ANGLE = 33.1166 DIHED = 20.9396
+ 1-4 NB = 14.8824 1-4 EEL = -646.6807 VDWAALS = 2769.7450
+ EELEC = -21282.1875 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59750.4254
+ Density = 0.9929
+ DV/DL = -52.9460
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 301.22 PRESS = 0.0
+ Etot = -15498.2875 EKtot = 3574.1855 EPtot = -19072.4730
+ BOND = 17.7116 ANGLE = 33.1166 DIHED = 20.9396
+ 1-4 NB = 14.8824 1-4 EEL = -646.6807 VDWAALS = 2769.7450
+ EELEC = -21282.1875 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59750.4254
+ Density = 0.9929
+ DV/DL = -52.9460
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 301.97 PRESS = 0.0
+ Etot = -15524.1053 EKtot = 3582.9736 EPtot = -19107.0790
+ BOND = 18.0054 ANGLE = 23.5491 DIHED = 25.2795
+ 1-4 NB = 16.2512 1-4 EEL = -654.2658 VDWAALS = 2844.8065
+ EELEC = -21380.7048 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.2094
+ Density = 0.9854
+ DV/DL = -46.8373
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 301.97 PRESS = 0.0
+ Etot = -15524.1053 EKtot = 3582.9736 EPtot = -19107.0790
+ BOND = 18.0054 ANGLE = 23.5491 DIHED = 25.2795
+ 1-4 NB = 16.2512 1-4 EEL = -654.2658 VDWAALS = 2844.8065
+ EELEC = -21380.7048 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.2094
+ Density = 0.9854
+ DV/DL = -46.8373
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 299.29 PRESS = 0.0
+ Etot = -15452.1589 EKtot = 3551.2095 EPtot = -19003.3684
+ BOND = 15.0606 ANGLE = 24.6824 DIHED = 23.6276
+ 1-4 NB = 14.5532 1-4 EEL = -651.6276 VDWAALS = 2783.1494
+ EELEC = -21212.8140 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59813.2387
+ Density = 0.9918
+ DV/DL = -53.7898
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 299.29 PRESS = 0.0
+ Etot = -15452.1589 EKtot = 3551.2095 EPtot = -19003.3684
+ BOND = 15.0606 ANGLE = 24.6824 DIHED = 23.6276
+ 1-4 NB = 14.5532 1-4 EEL = -651.6276 VDWAALS = 2783.1494
+ EELEC = -21212.8140 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59813.2387
+ Density = 0.9918
+ DV/DL = -53.7898
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 303.22 PRESS = 0.0
+ Etot = -15466.5599 EKtot = 3597.9087 EPtot = -19064.4686
+ BOND = 21.5014 ANGLE = 25.9593 DIHED = 16.8256
+ 1-4 NB = 15.9904 1-4 EEL = -654.2657 VDWAALS = 2789.0835
+ EELEC = -21279.5631 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.4420
+ Density = 0.9901
+ DV/DL = -53.1917
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 303.22 PRESS = 0.0
+ Etot = -15466.5599 EKtot = 3597.9087 EPtot = -19064.4686
+ BOND = 21.5014 ANGLE = 25.9593 DIHED = 16.8256
+ 1-4 NB = 15.9904 1-4 EEL = -654.2657 VDWAALS = 2789.0835
+ EELEC = -21279.5631 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.4420
+ Density = 0.9901
+ DV/DL = -53.1917
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 303.60 PRESS = 0.0
+ Etot = -15500.6007 EKtot = 3602.3428 EPtot = -19102.9435
+ BOND = 19.3827 ANGLE = 15.9594 DIHED = 17.7983
+ 1-4 NB = 16.8113 1-4 EEL = -659.4050 VDWAALS = 2762.0465
+ EELEC = -21275.5367 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59782.1709
+ Density = 0.9923
+ DV/DL = -55.3783
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 303.60 PRESS = 0.0
+ Etot = -15500.6007 EKtot = 3602.3428 EPtot = -19102.9435
+ BOND = 19.3827 ANGLE = 15.9594 DIHED = 17.7983
+ 1-4 NB = 16.8113 1-4 EEL = -659.4050 VDWAALS = 2762.0465
+ EELEC = -21275.5367 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59782.1709
+ Density = 0.9923
+ DV/DL = -55.3783
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 298.63 PRESS = 0.0
+ Etot = -15460.0521 EKtot = 3543.4058 EPtot = -19003.4579
+ BOND = 22.5024 ANGLE = 20.8422 DIHED = 24.0952
+ 1-4 NB = 15.8371 1-4 EEL = -652.0781 VDWAALS = 2710.9643
+ EELEC = -21145.6209 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59409.0462
+ Density = 0.9986
+ DV/DL = -50.3042
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 298.63 PRESS = 0.0
+ Etot = -15460.0521 EKtot = 3543.4058 EPtot = -19003.4579
+ BOND = 22.5024 ANGLE = 20.8422 DIHED = 24.0952
+ 1-4 NB = 15.8371 1-4 EEL = -652.0781 VDWAALS = 2710.9643
+ EELEC = -21145.6209 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59409.0462
+ Density = 0.9986
+ DV/DL = -50.3042
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 300.35 PRESS = 0.0
+ Etot = -15438.1988 EKtot = 3563.8584 EPtot = -19002.0572
+ BOND = 22.6116 ANGLE = 19.1487 DIHED = 21.5077
+ 1-4 NB = 14.8503 1-4 EEL = -653.9408 VDWAALS = 2704.9451
+ EELEC = -21131.1797 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.0113
+ Density = 0.9893
+ DV/DL = -57.5298
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 300.35 PRESS = 0.0
+ Etot = -15438.1988 EKtot = 3563.8584 EPtot = -19002.0572
+ BOND = 22.6116 ANGLE = 19.1487 DIHED = 21.5077
+ 1-4 NB = 14.8503 1-4 EEL = -653.9408 VDWAALS = 2704.9451
+ EELEC = -21131.1797 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.0113
+ Density = 0.9893
+ DV/DL = -57.5298
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 293.81 PRESS = 0.0
+ Etot = -15604.6741 EKtot = 3486.2295 EPtot = -19090.9036
+ BOND = 18.4056 ANGLE = 21.7369 DIHED = 25.8040
+ 1-4 NB = 15.5037 1-4 EEL = -647.3097 VDWAALS = 2787.6405
+ EELEC = -21312.6845 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59913.1486
+ Density = 0.9902
+ DV/DL = -57.1363
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 293.81 PRESS = 0.0
+ Etot = -15604.6741 EKtot = 3486.2295 EPtot = -19090.9036
+ BOND = 18.4056 ANGLE = 21.7369 DIHED = 25.8040
+ 1-4 NB = 15.5037 1-4 EEL = -647.3097 VDWAALS = 2787.6405
+ EELEC = -21312.6845 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59913.1486
+ Density = 0.9902
+ DV/DL = -57.1363
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 300.61 PRESS = 0.0
+ Etot = -15499.9561 EKtot = 3566.8352 EPtot = -19066.7913
+ BOND = 20.0041 ANGLE = 28.2934 DIHED = 23.5872
+ 1-4 NB = 14.9008 1-4 EEL = -652.7387 VDWAALS = 2777.8794
+ EELEC = -21278.7175 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.5096
+ Density = 0.9871
+ DV/DL = -48.1859
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 300.61 PRESS = 0.0
+ Etot = -15499.9561 EKtot = 3566.8352 EPtot = -19066.7913
+ BOND = 20.0041 ANGLE = 28.2934 DIHED = 23.5872
+ 1-4 NB = 14.9008 1-4 EEL = -652.7387 VDWAALS = 2777.8794
+ EELEC = -21278.7175 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.5096
+ Density = 0.9871
+ DV/DL = -48.1859
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 298.43 PRESS = 0.0
+ Etot = -15478.6839 EKtot = 3540.9956 EPtot = -19019.6795
+ BOND = 19.1929 ANGLE = 18.7703 DIHED = 23.0436
+ 1-4 NB = 19.4164 1-4 EEL = -654.5503 VDWAALS = 2873.7472
+ EELEC = -21319.2996 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.6596
+ Density = 0.9882
+ DV/DL = -49.7425
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 298.43 PRESS = 0.0
+ Etot = -15478.6839 EKtot = 3540.9956 EPtot = -19019.6795
+ BOND = 19.1929 ANGLE = 18.7703 DIHED = 23.0436
+ 1-4 NB = 19.4164 1-4 EEL = -654.5503 VDWAALS = 2873.7472
+ EELEC = -21319.2996 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.6596
+ Density = 0.9882
+ DV/DL = -49.7425
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 298.91 PRESS = 0.0
+ Etot = -15545.6505 EKtot = 3546.7158 EPtot = -19092.3664
+ BOND = 18.4251 ANGLE = 23.5741 DIHED = 25.4647
+ 1-4 NB = 17.2898 1-4 EEL = -654.3047 VDWAALS = 2778.0251
+ EELEC = -21300.8404 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59581.2995
+ Density = 0.9957
+ DV/DL = -49.5409
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 298.91 PRESS = 0.0
+ Etot = -15545.6505 EKtot = 3546.7158 EPtot = -19092.3664
+ BOND = 18.4251 ANGLE = 23.5741 DIHED = 25.4647
+ 1-4 NB = 17.2898 1-4 EEL = -654.3047 VDWAALS = 2778.0251
+ EELEC = -21300.8404 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59581.2995
+ Density = 0.9957
+ DV/DL = -49.5409
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 299.77 PRESS = 0.0
+ Etot = -15517.1191 EKtot = 3556.9656 EPtot = -19074.0846
+ BOND = 24.6994 ANGLE = 17.2132 DIHED = 24.8006
+ 1-4 NB = 15.0265 1-4 EEL = -661.2614 VDWAALS = 2745.3285
+ EELEC = -21239.8915 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59793.0131
+ Density = 0.9921
+ DV/DL = -55.0692
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 299.77 PRESS = 0.0
+ Etot = -15517.1191 EKtot = 3556.9656 EPtot = -19074.0846
+ BOND = 24.6994 ANGLE = 17.2132 DIHED = 24.8006
+ 1-4 NB = 15.0265 1-4 EEL = -661.2614 VDWAALS = 2745.3285
+ EELEC = -21239.8915 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59793.0131
+ Density = 0.9921
+ DV/DL = -55.0692
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 296.59 PRESS = 0.0
+ Etot = -15612.5380 EKtot = 3519.2158 EPtot = -19131.7538
+ BOND = 19.6468 ANGLE = 21.5176 DIHED = 22.0708
+ 1-4 NB = 16.2328 1-4 EEL = -658.4242 VDWAALS = 2775.9683
+ EELEC = -21328.7660 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59708.0408
+ Density = 0.9936
+ DV/DL = -53.3090
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 296.59 PRESS = 0.0
+ Etot = -15612.5380 EKtot = 3519.2158 EPtot = -19131.7538
+ BOND = 19.6468 ANGLE = 21.5176 DIHED = 22.0708
+ 1-4 NB = 16.2328 1-4 EEL = -658.4242 VDWAALS = 2775.9683
+ EELEC = -21328.7660 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59708.0408
+ Density = 0.9936
+ DV/DL = -53.3090
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 291.25 PRESS = 0.0
+ Etot = -15570.0199 EKtot = 3455.8411 EPtot = -19025.8610
+ BOND = 20.1512 ANGLE = 25.4925 DIHED = 24.5194
+ 1-4 NB = 16.4409 1-4 EEL = -659.8450 VDWAALS = 2738.1289
+ EELEC = -21190.7488 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.7067
+ Density = 0.9907
+ DV/DL = -50.7238
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 291.25 PRESS = 0.0
+ Etot = -15570.0199 EKtot = 3455.8411 EPtot = -19025.8610
+ BOND = 20.1512 ANGLE = 25.4925 DIHED = 24.5194
+ 1-4 NB = 16.4409 1-4 EEL = -659.8450 VDWAALS = 2738.1289
+ EELEC = -21190.7488 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.7067
+ Density = 0.9907
+ DV/DL = -50.7238
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 298.85 PRESS = 0.0
+ Etot = -15564.9792 EKtot = 3545.9573 EPtot = -19110.9365
+ BOND = 20.5730 ANGLE = 22.2792 DIHED = 27.3171
+ 1-4 NB = 16.4565 1-4 EEL = -653.3147 VDWAALS = 2740.7059
+ EELEC = -21284.9536 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59751.8539
+ Density = 0.9928
+ DV/DL = -51.4677
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 298.85 PRESS = 0.0
+ Etot = -15564.9792 EKtot = 3545.9573 EPtot = -19110.9365
+ BOND = 20.5730 ANGLE = 22.2792 DIHED = 27.3171
+ 1-4 NB = 16.4565 1-4 EEL = -653.3147 VDWAALS = 2740.7059
+ EELEC = -21284.9536 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59751.8539
+ Density = 0.9928
+ DV/DL = -51.4677
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 292.83 PRESS = 0.0
+ Etot = -15587.8544 EKtot = 3474.5896 EPtot = -19062.4440
+ BOND = 24.1865 ANGLE = 27.5876 DIHED = 23.6552
+ 1-4 NB = 14.8389 1-4 EEL = -651.4818 VDWAALS = 2766.6348
+ EELEC = -21267.8651 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.6703
+ Density = 0.9882
+ DV/DL = -53.9617
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 292.83 PRESS = 0.0
+ Etot = -15587.8544 EKtot = 3474.5896 EPtot = -19062.4440
+ BOND = 24.1865 ANGLE = 27.5876 DIHED = 23.6552
+ 1-4 NB = 14.8389 1-4 EEL = -651.4818 VDWAALS = 2766.6348
+ EELEC = -21267.8651 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.6703
+ Density = 0.9882
+ DV/DL = -53.9617
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 299.93 PRESS = 0.0
+ Etot = -15543.3951 EKtot = 3558.8276 EPtot = -19102.2227
+ BOND = 21.8278 ANGLE = 24.2964 DIHED = 23.1497
+ 1-4 NB = 15.6935 1-4 EEL = -647.1160 VDWAALS = 2790.9399
+ EELEC = -21331.0140 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.3794
+ Density = 0.9874
+ DV/DL = -54.4053
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 299.93 PRESS = 0.0
+ Etot = -15543.3951 EKtot = 3558.8276 EPtot = -19102.2227
+ BOND = 21.8278 ANGLE = 24.2964 DIHED = 23.1497
+ 1-4 NB = 15.6935 1-4 EEL = -647.1160 VDWAALS = 2790.9399
+ EELEC = -21331.0140 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.3794
+ Density = 0.9874
+ DV/DL = -54.4053
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 297.54 PRESS = 0.0
+ Etot = -15559.5609 EKtot = 3530.4531 EPtot = -19090.0140
+ BOND = 18.8479 ANGLE = 22.4689 DIHED = 20.4232
+ 1-4 NB = 16.2256 1-4 EEL = -656.2219 VDWAALS = 2859.4470
+ EELEC = -21371.2047 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.1545
+ Density = 0.9880
+ DV/DL = -51.3956
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 297.54 PRESS = 0.0
+ Etot = -15559.5609 EKtot = 3530.4531 EPtot = -19090.0140
+ BOND = 18.8479 ANGLE = 22.4689 DIHED = 20.4232
+ 1-4 NB = 16.2256 1-4 EEL = -656.2219 VDWAALS = 2859.4470
+ EELEC = -21371.2047 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.1545
+ Density = 0.9880
+ DV/DL = -51.3956
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 301.25 PRESS = 0.0
+ Etot = -15486.9120 EKtot = 3574.4763 EPtot = -19061.3883
+ BOND = 12.2921 ANGLE = 20.7454 DIHED = 23.9942
+ 1-4 NB = 18.8709 1-4 EEL = -656.4496 VDWAALS = 2807.5547
+ EELEC = -21288.3959 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.7658
+ Density = 0.9891
+ DV/DL = -53.0800
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 301.25 PRESS = 0.0
+ Etot = -15486.9120 EKtot = 3574.4763 EPtot = -19061.3883
+ BOND = 12.2921 ANGLE = 20.7454 DIHED = 23.9942
+ 1-4 NB = 18.8709 1-4 EEL = -656.4496 VDWAALS = 2807.5547
+ EELEC = -21288.3959 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59974.7658
+ Density = 0.9891
+ DV/DL = -53.0800
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 296.65 PRESS = 0.0
+ Etot = -15512.8228 EKtot = 3519.9434 EPtot = -19032.7662
+ BOND = 18.8287 ANGLE = 21.2090 DIHED = 20.6401
+ 1-4 NB = 17.5749 1-4 EEL = -656.3105 VDWAALS = 2856.4674
+ EELEC = -21311.1758 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.4706
+ Density = 0.9919
+ DV/DL = -51.9504
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 296.65 PRESS = 0.0
+ Etot = -15512.8228 EKtot = 3519.9434 EPtot = -19032.7662
+ BOND = 18.8287 ANGLE = 21.2090 DIHED = 20.6401
+ 1-4 NB = 17.5749 1-4 EEL = -656.3105 VDWAALS = 2856.4674
+ EELEC = -21311.1758 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.4706
+ Density = 0.9919
+ DV/DL = -51.9504
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 296.04 PRESS = 0.0
+ Etot = -15503.5969 EKtot = 3512.6755 EPtot = -19016.2724
+ BOND = 23.4652 ANGLE = 26.3030 DIHED = 23.0146
+ 1-4 NB = 16.1267 1-4 EEL = -655.5018 VDWAALS = 2846.4436
+ EELEC = -21296.1238 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58925.5700
+ Density = 1.0068
+ DV/DL = -55.2682
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 296.04 PRESS = 0.0
+ Etot = -15503.5969 EKtot = 3512.6755 EPtot = -19016.2724
+ BOND = 23.4652 ANGLE = 26.3030 DIHED = 23.0146
+ 1-4 NB = 16.1267 1-4 EEL = -655.5018 VDWAALS = 2846.4436
+ EELEC = -21296.1238 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58925.5700
+ Density = 1.0068
+ DV/DL = -55.2682
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 297.30 PRESS = 0.0
+ Etot = -15528.3239 EKtot = 3527.5840 EPtot = -19055.9079
+ BOND = 18.7723 ANGLE = 19.9378 DIHED = 20.7059
+ 1-4 NB = 14.0537 1-4 EEL = -656.2867 VDWAALS = 2732.8033
+ EELEC = -21205.8942 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59339.8681
+ Density = 0.9997
+ DV/DL = -52.7581
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 297.30 PRESS = 0.0
+ Etot = -15528.3239 EKtot = 3527.5840 EPtot = -19055.9079
+ BOND = 18.7723 ANGLE = 19.9378 DIHED = 20.7059
+ 1-4 NB = 14.0537 1-4 EEL = -656.2867 VDWAALS = 2732.8033
+ EELEC = -21205.8942 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59339.8681
+ Density = 0.9997
+ DV/DL = -52.7581
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 302.72 PRESS = 0.0
+ Etot = -15403.8817 EKtot = 3591.9668 EPtot = -18995.8485
+ BOND = 21.4189 ANGLE = 24.4121 DIHED = 24.0951
+ 1-4 NB = 13.9220 1-4 EEL = -654.4064 VDWAALS = 2883.2591
+ EELEC = -21308.5491 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58976.5836
+ Density = 1.0059
+ DV/DL = -66.3064
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 302.72 PRESS = 0.0
+ Etot = -15403.8817 EKtot = 3591.9668 EPtot = -18995.8485
+ BOND = 21.4189 ANGLE = 24.4121 DIHED = 24.0951
+ 1-4 NB = 13.9220 1-4 EEL = -654.4064 VDWAALS = 2883.2591
+ EELEC = -21308.5491 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58976.5836
+ Density = 1.0059
+ DV/DL = -66.3064
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 295.12 PRESS = 0.0
+ Etot = -15497.0578 EKtot = 3501.7139 EPtot = -18998.7716
+ BOND = 18.1639 ANGLE = 23.6419 DIHED = 21.1618
+ 1-4 NB = 16.0093 1-4 EEL = -653.5762 VDWAALS = 2745.3588
+ EELEC = -21169.5311 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59176.7366
+ Density = 1.0025
+ DV/DL = -60.2357
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 295.12 PRESS = 0.0
+ Etot = -15497.0578 EKtot = 3501.7139 EPtot = -18998.7716
+ BOND = 18.1639 ANGLE = 23.6419 DIHED = 21.1618
+ 1-4 NB = 16.0093 1-4 EEL = -653.5762 VDWAALS = 2745.3588
+ EELEC = -21169.5311 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59176.7366
+ Density = 1.0025
+ DV/DL = -60.2357
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 301.32 PRESS = 0.0
+ Etot = -15506.1475 EKtot = 3575.2832 EPtot = -19081.4307
+ BOND = 29.3052 ANGLE = 21.5062 DIHED = 20.4630
+ 1-4 NB = 17.3316 1-4 EEL = -658.3522 VDWAALS = 2922.4575
+ EELEC = -21434.1419 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59525.3267
+ Density = 0.9966
+ DV/DL = -49.2827
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 301.32 PRESS = 0.0
+ Etot = -15506.1475 EKtot = 3575.2832 EPtot = -19081.4307
+ BOND = 29.3052 ANGLE = 21.5062 DIHED = 20.4630
+ 1-4 NB = 17.3316 1-4 EEL = -658.3522 VDWAALS = 2922.4575
+ EELEC = -21434.1419 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59525.3267
+ Density = 0.9966
+ DV/DL = -49.2827
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 295.86 PRESS = 0.0
+ Etot = -15442.8669 EKtot = 3510.4780 EPtot = -18953.3450
+ BOND = 25.5247 ANGLE = 19.3839 DIHED = 19.7855
+ 1-4 NB = 14.6665 1-4 EEL = -651.4231 VDWAALS = 2751.5873
+ EELEC = -21132.8698 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59767.0660
+ Density = 0.9926
+ DV/DL = -52.7446
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 295.86 PRESS = 0.0
+ Etot = -15442.8669 EKtot = 3510.4780 EPtot = -18953.3450
+ BOND = 25.5247 ANGLE = 19.3839 DIHED = 19.7855
+ 1-4 NB = 14.6665 1-4 EEL = -651.4231 VDWAALS = 2751.5873
+ EELEC = -21132.8698 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59767.0660
+ Density = 0.9926
+ DV/DL = -52.7446
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 303.58 PRESS = 0.0
+ Etot = -15394.5601 EKtot = 3602.1284 EPtot = -18996.6885
+ BOND = 21.6377 ANGLE = 27.9416 DIHED = 26.4995
+ 1-4 NB = 15.6010 1-4 EEL = -652.0504 VDWAALS = 2766.5597
+ EELEC = -21202.8777 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60045.2750
+ Density = 0.9880
+ DV/DL = -52.8109
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 303.58 PRESS = 0.0
+ Etot = -15394.5601 EKtot = 3602.1284 EPtot = -18996.6885
+ BOND = 21.6377 ANGLE = 27.9416 DIHED = 26.4995
+ 1-4 NB = 15.6010 1-4 EEL = -652.0504 VDWAALS = 2766.5597
+ EELEC = -21202.8777 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60045.2750
+ Density = 0.9880
+ DV/DL = -52.8109
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 301.42 PRESS = 0.0
+ Etot = -15436.4677 EKtot = 3576.4912 EPtot = -19012.9589
+ BOND = 17.2337 ANGLE = 27.3895 DIHED = 15.8046
+ 1-4 NB = 13.2404 1-4 EEL = -650.7297 VDWAALS = 2748.2123
+ EELEC = -21184.1098 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60482.6732
+ Density = 0.9808
+ DV/DL = -52.5393
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 301.42 PRESS = 0.0
+ Etot = -15436.4677 EKtot = 3576.4912 EPtot = -19012.9589
+ BOND = 17.2337 ANGLE = 27.3895 DIHED = 15.8046
+ 1-4 NB = 13.2404 1-4 EEL = -650.7297 VDWAALS = 2748.2123
+ EELEC = -21184.1098 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60482.6732
+ Density = 0.9808
+ DV/DL = -52.5393
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 294.23 PRESS = 0.0
+ Etot = -15567.4822 EKtot = 3491.1904 EPtot = -19058.6726
+ BOND = 19.4034 ANGLE = 25.0779 DIHED = 18.8921
+ 1-4 NB = 16.1687 1-4 EEL = -659.3130 VDWAALS = 2800.1710
+ EELEC = -21279.0728 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60270.2255
+ Density = 0.9843
+ DV/DL = -57.8743
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 294.23 PRESS = 0.0
+ Etot = -15567.4822 EKtot = 3491.1904 EPtot = -19058.6726
+ BOND = 19.4034 ANGLE = 25.0779 DIHED = 18.8921
+ 1-4 NB = 16.1687 1-4 EEL = -659.3130 VDWAALS = 2800.1710
+ EELEC = -21279.0728 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60270.2255
+ Density = 0.9843
+ DV/DL = -57.8743
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 302.28 PRESS = 0.0
+ Etot = -15494.0246 EKtot = 3586.7646 EPtot = -19080.7892
+ BOND = 16.8851 ANGLE = 28.0720 DIHED = 22.0002
+ 1-4 NB = 16.6469 1-4 EEL = -656.2358 VDWAALS = 2791.7253
+ EELEC = -21299.8829 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60591.2073
+ Density = 0.9791
+ DV/DL = -55.6707
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 302.28 PRESS = 0.0
+ Etot = -15494.0246 EKtot = 3586.7646 EPtot = -19080.7892
+ BOND = 16.8851 ANGLE = 28.0720 DIHED = 22.0002
+ 1-4 NB = 16.6469 1-4 EEL = -656.2358 VDWAALS = 2791.7253
+ EELEC = -21299.8829 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60591.2073
+ Density = 0.9791
+ DV/DL = -55.6707
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 298.63 PRESS = 0.0
+ Etot = -15449.8899 EKtot = 3543.4272 EPtot = -18993.3171
+ BOND = 18.3657 ANGLE = 28.5569 DIHED = 17.3789
+ 1-4 NB = 13.8017 1-4 EEL = -646.6495 VDWAALS = 2815.1626
+ EELEC = -21239.9334 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60611.9927
+ Density = 0.9787
+ DV/DL = -58.1585
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 298.63 PRESS = 0.0
+ Etot = -15449.8899 EKtot = 3543.4272 EPtot = -18993.3171
+ BOND = 18.3657 ANGLE = 28.5569 DIHED = 17.3789
+ 1-4 NB = 13.8017 1-4 EEL = -646.6495 VDWAALS = 2815.1626
+ EELEC = -21239.9334 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60611.9927
+ Density = 0.9787
+ DV/DL = -58.1585
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 289.61 PRESS = 0.0
+ Etot = -15493.9482 EKtot = 3436.3152 EPtot = -18930.2633
+ BOND = 20.2281 ANGLE = 26.2377 DIHED = 28.7876
+ 1-4 NB = 15.5599 1-4 EEL = -648.2192 VDWAALS = 2867.6267
+ EELEC = -21240.4841 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60278.9882
+ Density = 0.9841
+ DV/DL = -58.0636
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 289.61 PRESS = 0.0
+ Etot = -15493.9482 EKtot = 3436.3152 EPtot = -18930.2633
+ BOND = 20.2281 ANGLE = 26.2377 DIHED = 28.7876
+ 1-4 NB = 15.5599 1-4 EEL = -648.2192 VDWAALS = 2867.6267
+ EELEC = -21240.4841 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60278.9882
+ Density = 0.9841
+ DV/DL = -58.0636
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 297.14 PRESS = 0.0
+ Etot = -15442.7837 EKtot = 3525.7803 EPtot = -18968.5640
+ BOND = 22.3929 ANGLE = 26.5207 DIHED = 16.5059
+ 1-4 NB = 13.1689 1-4 EEL = -652.3350 VDWAALS = 2748.4330
+ EELEC = -21143.2504 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.3049
+ Density = 0.9857
+ DV/DL = -54.4240
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 297.14 PRESS = 0.0
+ Etot = -15442.7837 EKtot = 3525.7803 EPtot = -18968.5640
+ BOND = 22.3929 ANGLE = 26.5207 DIHED = 16.5059
+ 1-4 NB = 13.1689 1-4 EEL = -652.3350 VDWAALS = 2748.4330
+ EELEC = -21143.2504 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.3049
+ Density = 0.9857
+ DV/DL = -54.4240
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 302.32 PRESS = 0.0
+ Etot = -15422.3416 EKtot = 3587.1321 EPtot = -19009.4737
+ BOND = 21.8135 ANGLE = 23.0902 DIHED = 21.6035
+ 1-4 NB = 16.1672 1-4 EEL = -650.8321 VDWAALS = 2645.4588
+ EELEC = -21086.7747 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.6223
+ Density = 0.9876
+ DV/DL = -64.2483
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 302.32 PRESS = 0.0
+ Etot = -15422.3416 EKtot = 3587.1321 EPtot = -19009.4737
+ BOND = 21.8135 ANGLE = 23.0902 DIHED = 21.6035
+ 1-4 NB = 16.1672 1-4 EEL = -650.8321 VDWAALS = 2645.4588
+ EELEC = -21086.7747 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.6223
+ Density = 0.9876
+ DV/DL = -64.2483
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 298.67 PRESS = 0.0
+ Etot = -15565.8406 EKtot = 3543.8940 EPtot = -19109.7346
+ BOND = 20.9116 ANGLE = 30.9419 DIHED = 16.5189
+ 1-4 NB = 15.0367 1-4 EEL = -655.7573 VDWAALS = 2722.5155
+ EELEC = -21259.9019 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.5259
+ Density = 0.9881
+ DV/DL = -53.8190
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 298.67 PRESS = 0.0
+ Etot = -15565.8406 EKtot = 3543.8940 EPtot = -19109.7346
+ BOND = 20.9116 ANGLE = 30.9419 DIHED = 16.5189
+ 1-4 NB = 15.0367 1-4 EEL = -655.7573 VDWAALS = 2722.5155
+ EELEC = -21259.9019 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.5259
+ Density = 0.9881
+ DV/DL = -53.8190
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 295.38 PRESS = 0.0
+ Etot = -15506.0778 EKtot = 3504.8433 EPtot = -19010.9210
+ BOND = 18.5218 ANGLE = 25.7061 DIHED = 25.5593
+ 1-4 NB = 16.3617 1-4 EEL = -656.3623 VDWAALS = 2869.4951
+ EELEC = -21310.2027 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.6240
+ Density = 0.9850
+ DV/DL = -53.0397
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 295.38 PRESS = 0.0
+ Etot = -15506.0778 EKtot = 3504.8433 EPtot = -19010.9210
+ BOND = 18.5218 ANGLE = 25.7061 DIHED = 25.5593
+ 1-4 NB = 16.3617 1-4 EEL = -656.3623 VDWAALS = 2869.4951
+ EELEC = -21310.2027 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.6240
+ Density = 0.9850
+ DV/DL = -53.0397
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 299.49 PRESS = 0.0
+ Etot = -15409.4347 EKtot = 3553.6440 EPtot = -18963.0788
+ BOND = 20.7193 ANGLE = 33.3295 DIHED = 17.5914
+ 1-4 NB = 15.7759 1-4 EEL = -658.8845 VDWAALS = 2783.5391
+ EELEC = -21175.1496 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60438.7022
+ Density = 0.9815
+ DV/DL = -56.7026
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 299.49 PRESS = 0.0
+ Etot = -15409.4347 EKtot = 3553.6440 EPtot = -18963.0788
+ BOND = 20.7193 ANGLE = 33.3295 DIHED = 17.5914
+ 1-4 NB = 15.7759 1-4 EEL = -658.8845 VDWAALS = 2783.5391
+ EELEC = -21175.1496 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60438.7022
+ Density = 0.9815
+ DV/DL = -56.7026
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 296.82 PRESS = 0.0
+ Etot = -15500.7285 EKtot = 3521.9507 EPtot = -19022.6792
+ BOND = 22.4521 ANGLE = 27.1172 DIHED = 22.1173
+ 1-4 NB = 13.8740 1-4 EEL = -656.2646 VDWAALS = 2786.4518
+ EELEC = -21238.4271 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.0075
+ Density = 0.9848
+ DV/DL = -49.6310
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 296.82 PRESS = 0.0
+ Etot = -15500.7285 EKtot = 3521.9507 EPtot = -19022.6792
+ BOND = 22.4521 ANGLE = 27.1172 DIHED = 22.1173
+ 1-4 NB = 13.8740 1-4 EEL = -656.2646 VDWAALS = 2786.4518
+ EELEC = -21238.4271 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.0075
+ Density = 0.9848
+ DV/DL = -49.6310
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 296.31 PRESS = 0.0
+ Etot = -15431.0344 EKtot = 3515.8169 EPtot = -18946.8513
+ BOND = 22.8984 ANGLE = 22.3731 DIHED = 25.8010
+ 1-4 NB = 14.9545 1-4 EEL = -650.4309 VDWAALS = 2655.5014
+ EELEC = -21037.9487 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60381.6241
+ Density = 0.9825
+ DV/DL = -60.2335
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 296.31 PRESS = 0.0
+ Etot = -15431.0344 EKtot = 3515.8169 EPtot = -18946.8513
+ BOND = 22.8984 ANGLE = 22.3731 DIHED = 25.8010
+ 1-4 NB = 14.9545 1-4 EEL = -650.4309 VDWAALS = 2655.5014
+ EELEC = -21037.9487 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60381.6241
+ Density = 0.9825
+ DV/DL = -60.2335
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 290.77 PRESS = 0.0
+ Etot = -15533.1521 EKtot = 3450.1101 EPtot = -18983.2622
+ BOND = 17.7420 ANGLE = 29.4251 DIHED = 24.1750
+ 1-4 NB = 16.3181 1-4 EEL = -654.6549 VDWAALS = 2767.4251
+ EELEC = -21183.6925 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60352.9419
+ Density = 0.9829
+ DV/DL = -51.0669
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 290.77 PRESS = 0.0
+ Etot = -15533.1521 EKtot = 3450.1101 EPtot = -18983.2622
+ BOND = 17.7420 ANGLE = 29.4251 DIHED = 24.1750
+ 1-4 NB = 16.3181 1-4 EEL = -654.6549 VDWAALS = 2767.4251
+ EELEC = -21183.6925 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60352.9419
+ Density = 0.9829
+ DV/DL = -51.0669
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 293.74 PRESS = 0.0
+ Etot = -15575.8579 EKtot = 3485.3970 EPtot = -19061.2549
+ BOND = 17.9800 ANGLE = 24.7530 DIHED = 22.7321
+ 1-4 NB = 16.1287 1-4 EEL = -660.7852 VDWAALS = 2734.6631
+ EELEC = -21216.7265 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59767.1469
+ Density = 0.9926
+ DV/DL = -52.5007
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 293.74 PRESS = 0.0
+ Etot = -15575.8579 EKtot = 3485.3970 EPtot = -19061.2549
+ BOND = 17.9800 ANGLE = 24.7530 DIHED = 22.7321
+ 1-4 NB = 16.1287 1-4 EEL = -660.7852 VDWAALS = 2734.6631
+ EELEC = -21216.7265 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59767.1469
+ Density = 0.9926
+ DV/DL = -52.5007
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.52 PRESS = 0.0
+ Etot = -15500.2871 EKtot = 3530.2671 EPtot = -19030.5542
+ BOND = 21.1337 ANGLE = 23.5923 DIHED = 22.7501
+ 1-4 NB = 15.6528 1-4 EEL = -653.0249 VDWAALS = 2784.9130
+ EELEC = -21245.5710 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.4483
+ Density = 0.9890
+ DV/DL = -53.3761
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.73 PRESS = 0.0
+ Etot = 72.5543 EKtot = 44.2127 EPtot = 62.0758
+ BOND = 3.9562 ANGLE = 3.7770 DIHED = 3.9481
+ 1-4 NB = 1.4498 1-4 EEL = 4.2635 VDWAALS = 68.4933
+ EELEC = 103.9886 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 379.7690
+ Density = 0.0063
+ DV/DL = 3.5144
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.52 PRESS = 0.0
+ Etot = -15500.2871 EKtot = 3530.2671 EPtot = -19030.5542
+ BOND = 21.1337 ANGLE = 23.5923 DIHED = 22.7501
+ 1-4 NB = 15.6528 1-4 EEL = -653.0249 VDWAALS = 2784.9130
+ EELEC = -21245.5710 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.4483
+ Density = 0.9890
+ DV/DL = -53.3761
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.73 PRESS = 0.0
+ Etot = 72.5543 EKtot = 44.2127 EPtot = 62.0758
+ BOND = 3.9562 ANGLE = 3.7770 DIHED = 3.9481
+ 1-4 NB = 1.4498 1-4 EEL = 4.2635 VDWAALS = 68.4933
+ EELEC = 103.9886 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 379.7690
+ Density = 0.0063
+ DV/DL = 3.5144
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.73 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -52.8418
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -52.8418
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 299.35 PRESS = 0.0
+ Etot = -15496.8793 EKtot = 3551.9888 EPtot = -19048.8681
+ BOND = 19.1534 ANGLE = 20.5539 DIHED = 24.3618
+ 1-4 NB = 16.1539 1-4 EEL = -654.9254 VDWAALS = 2969.8190
+ EELEC = -21443.9847 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60282.8286
+ Density = 0.9841
+ DV/DL = -49.7836
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 299.35 PRESS = 0.0
+ Etot = -15496.8793 EKtot = 3551.9888 EPtot = -19048.8681
+ BOND = 19.1534 ANGLE = 20.5539 DIHED = 24.3618
+ 1-4 NB = 16.1539 1-4 EEL = -654.9254 VDWAALS = 2969.8190
+ EELEC = -21443.9847 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60282.8286
+ Density = 0.9841
+ DV/DL = -49.7836
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 297.67 PRESS = 0.0
+ Etot = -15498.3921 EKtot = 3532.0557 EPtot = -19030.4477
+ BOND = 18.5099 ANGLE = 18.8142 DIHED = 17.2574
+ 1-4 NB = 16.5953 1-4 EEL = -653.4597 VDWAALS = 2831.3835
+ EELEC = -21279.5482 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59786.9258
+ Density = 0.9922
+ DV/DL = -49.1448
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 297.67 PRESS = 0.0
+ Etot = -15498.3921 EKtot = 3532.0557 EPtot = -19030.4477
+ BOND = 18.5099 ANGLE = 18.8142 DIHED = 17.2574
+ 1-4 NB = 16.5953 1-4 EEL = -653.4597 VDWAALS = 2831.3835
+ EELEC = -21279.5482 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59786.9258
+ Density = 0.9922
+ DV/DL = -49.1448
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 298.41 PRESS = 0.0
+ Etot = -15350.6093 EKtot = 3540.7729 EPtot = -18891.3822
+ BOND = 19.4634 ANGLE = 22.9971 DIHED = 23.1239
+ 1-4 NB = 13.5878 1-4 EEL = -647.9266 VDWAALS = 2799.9342
+ EELEC = -21122.5620 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.8063
+ Density = 0.9825
+ DV/DL = -58.7249
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 298.41 PRESS = 0.0
+ Etot = -15350.6093 EKtot = 3540.7729 EPtot = -18891.3822
+ BOND = 19.4634 ANGLE = 22.9971 DIHED = 23.1239
+ 1-4 NB = 13.5878 1-4 EEL = -647.9266 VDWAALS = 2799.9342
+ EELEC = -21122.5620 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.8063
+ Density = 0.9825
+ DV/DL = -58.7249
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 299.64 PRESS = 0.0
+ Etot = -15452.8899 EKtot = 3555.3940 EPtot = -19008.2839
+ BOND = 19.5174 ANGLE = 21.1579 DIHED = 22.8150
+ 1-4 NB = 14.1391 1-4 EEL = -650.0058 VDWAALS = 2826.6424
+ EELEC = -21262.5500 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.3817
+ Density = 0.9855
+ DV/DL = -51.8275
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 299.64 PRESS = 0.0
+ Etot = -15452.8899 EKtot = 3555.3940 EPtot = -19008.2839
+ BOND = 19.5174 ANGLE = 21.1579 DIHED = 22.8150
+ 1-4 NB = 14.1391 1-4 EEL = -650.0058 VDWAALS = 2826.6424
+ EELEC = -21262.5500 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.3817
+ Density = 0.9855
+ DV/DL = -51.8275
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 299.22 PRESS = 0.0
+ Etot = -15445.6422 EKtot = 3550.3818 EPtot = -18996.0240
+ BOND = 24.2498 ANGLE = 23.7369 DIHED = 21.2723
+ 1-4 NB = 17.5577 1-4 EEL = -658.8571 VDWAALS = 2674.4008
+ EELEC = -21098.3845 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60659.1536
+ Density = 0.9780
+ DV/DL = -47.3613
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 299.22 PRESS = 0.0
+ Etot = -15445.6422 EKtot = 3550.3818 EPtot = -18996.0240
+ BOND = 24.2498 ANGLE = 23.7369 DIHED = 21.2723
+ 1-4 NB = 17.5577 1-4 EEL = -658.8571 VDWAALS = 2674.4008
+ EELEC = -21098.3845 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60659.1536
+ Density = 0.9780
+ DV/DL = -47.3613
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 289.81 PRESS = 0.0
+ Etot = -15534.1906 EKtot = 3438.7798 EPtot = -18972.9703
+ BOND = 15.4465 ANGLE = 25.3113 DIHED = 26.8733
+ 1-4 NB = 16.6819 1-4 EEL = -654.4595 VDWAALS = 2706.2242
+ EELEC = -21109.0479 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60470.7623
+ Density = 0.9810
+ DV/DL = -57.7690
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 289.81 PRESS = 0.0
+ Etot = -15534.1906 EKtot = 3438.7798 EPtot = -18972.9703
+ BOND = 15.4465 ANGLE = 25.3113 DIHED = 26.8733
+ 1-4 NB = 16.6819 1-4 EEL = -654.4595 VDWAALS = 2706.2242
+ EELEC = -21109.0479 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60470.7623
+ Density = 0.9810
+ DV/DL = -57.7690
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 292.50 PRESS = 0.0
+ Etot = -15567.1047 EKtot = 3470.7207 EPtot = -19037.8254
+ BOND = 21.5798 ANGLE = 18.8800 DIHED = 17.6677
+ 1-4 NB = 18.5348 1-4 EEL = -656.8904 VDWAALS = 2760.5952
+ EELEC = -21218.1925 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.8307
+ Density = 0.9882
+ DV/DL = -54.9559
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 292.50 PRESS = 0.0
+ Etot = -15567.1047 EKtot = 3470.7207 EPtot = -19037.8254
+ BOND = 21.5798 ANGLE = 18.8800 DIHED = 17.6677
+ 1-4 NB = 18.5348 1-4 EEL = -656.8904 VDWAALS = 2760.5952
+ EELEC = -21218.1925 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.8307
+ Density = 0.9882
+ DV/DL = -54.9559
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 298.81 PRESS = 0.0
+ Etot = -15543.1360 EKtot = 3545.5271 EPtot = -19088.6631
+ BOND = 22.6971 ANGLE = 15.7593 DIHED = 21.2878
+ 1-4 NB = 15.2595 1-4 EEL = -651.0837 VDWAALS = 2686.1625
+ EELEC = -21198.7456 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60358.3908
+ Density = 0.9829
+ DV/DL = -54.0647
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 298.81 PRESS = 0.0
+ Etot = -15543.1360 EKtot = 3545.5271 EPtot = -19088.6631
+ BOND = 22.6971 ANGLE = 15.7593 DIHED = 21.2878
+ 1-4 NB = 15.2595 1-4 EEL = -651.0837 VDWAALS = 2686.1625
+ EELEC = -21198.7456 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60358.3908
+ Density = 0.9829
+ DV/DL = -54.0647
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 305.92 PRESS = 0.0
+ Etot = -15478.8146 EKtot = 3629.8533 EPtot = -19108.6679
+ BOND = 22.8569 ANGLE = 29.8125 DIHED = 22.7140
+ 1-4 NB = 20.7080 1-4 EEL = -668.7090 VDWAALS = 2820.5800
+ EELEC = -21356.6303 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60463.4653
+ Density = 0.9811
+ DV/DL = -52.5614
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 305.92 PRESS = 0.0
+ Etot = -15478.8146 EKtot = 3629.8533 EPtot = -19108.6679
+ BOND = 22.8569 ANGLE = 29.8125 DIHED = 22.7140
+ 1-4 NB = 20.7080 1-4 EEL = -668.7090 VDWAALS = 2820.5800
+ EELEC = -21356.6303 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60463.4653
+ Density = 0.9811
+ DV/DL = -52.5614
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 291.99 PRESS = 0.0
+ Etot = -15573.0015 EKtot = 3464.6128 EPtot = -19037.6143
+ BOND = 19.9525 ANGLE = 23.4207 DIHED = 16.6074
+ 1-4 NB = 15.2523 1-4 EEL = -652.9447 VDWAALS = 2735.0806
+ EELEC = -21194.9830 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60421.5585
+ Density = 0.9818
+ DV/DL = -57.7458
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 291.99 PRESS = 0.0
+ Etot = -15573.0015 EKtot = 3464.6128 EPtot = -19037.6143
+ BOND = 19.9525 ANGLE = 23.4207 DIHED = 16.6074
+ 1-4 NB = 15.2523 1-4 EEL = -652.9447 VDWAALS = 2735.0806
+ EELEC = -21194.9830 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60421.5585
+ Density = 0.9818
+ DV/DL = -57.7458
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 294.00 PRESS = 0.0
+ Etot = -15631.2977 EKtot = 3488.4341 EPtot = -19119.7318
+ BOND = 24.0421 ANGLE = 17.1969 DIHED = 18.6450
+ 1-4 NB = 14.0085 1-4 EEL = -647.1027 VDWAALS = 2672.4605
+ EELEC = -21218.9821 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60705.2465
+ Density = 0.9772
+ DV/DL = -53.8230
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 294.00 PRESS = 0.0
+ Etot = -15631.2977 EKtot = 3488.4341 EPtot = -19119.7318
+ BOND = 24.0421 ANGLE = 17.1969 DIHED = 18.6450
+ 1-4 NB = 14.0085 1-4 EEL = -647.1027 VDWAALS = 2672.4605
+ EELEC = -21218.9821 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60705.2465
+ Density = 0.9772
+ DV/DL = -53.8230
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 294.84 PRESS = 0.0
+ Etot = -15436.5203 EKtot = 3498.4214 EPtot = -18934.9417
+ BOND = 19.8101 ANGLE = 29.5134 DIHED = 20.4773
+ 1-4 NB = 16.4177 1-4 EEL = -655.4111 VDWAALS = 2820.7967
+ EELEC = -21186.5458 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.5071
+ Density = 0.9866
+ DV/DL = -51.4003
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 294.84 PRESS = 0.0
+ Etot = -15436.5203 EKtot = 3498.4214 EPtot = -18934.9417
+ BOND = 19.8101 ANGLE = 29.5134 DIHED = 20.4773
+ 1-4 NB = 16.4177 1-4 EEL = -655.4111 VDWAALS = 2820.7967
+ EELEC = -21186.5458 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.5071
+ Density = 0.9866
+ DV/DL = -51.4003
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 295.97 PRESS = 0.0
+ Etot = -15533.4586 EKtot = 3511.8042 EPtot = -19045.2628
+ BOND = 23.5043 ANGLE = 23.1469 DIHED = 20.4159
+ 1-4 NB = 17.2872 1-4 EEL = -655.6840 VDWAALS = 2773.9957
+ EELEC = -21247.9288 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60179.3502
+ Density = 0.9858
+ DV/DL = -53.5947
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 295.97 PRESS = 0.0
+ Etot = -15533.4586 EKtot = 3511.8042 EPtot = -19045.2628
+ BOND = 23.5043 ANGLE = 23.1469 DIHED = 20.4159
+ 1-4 NB = 17.2872 1-4 EEL = -655.6840 VDWAALS = 2773.9957
+ EELEC = -21247.9288 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60179.3502
+ Density = 0.9858
+ DV/DL = -53.5947
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 293.76 PRESS = 0.0
+ Etot = -15608.2618 EKtot = 3485.6328 EPtot = -19093.8946
+ BOND = 21.3504 ANGLE = 27.2001 DIHED = 17.9142
+ 1-4 NB = 15.2256 1-4 EEL = -657.6252 VDWAALS = 2904.1761
+ EELEC = -21422.1359 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60094.1428
+ Density = 0.9872
+ DV/DL = -51.4181
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 293.76 PRESS = 0.0
+ Etot = -15608.2618 EKtot = 3485.6328 EPtot = -19093.8946
+ BOND = 21.3504 ANGLE = 27.2001 DIHED = 17.9142
+ 1-4 NB = 15.2256 1-4 EEL = -657.6252 VDWAALS = 2904.1761
+ EELEC = -21422.1359 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60094.1428
+ Density = 0.9872
+ DV/DL = -51.4181
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 293.88 PRESS = 0.0
+ Etot = -15444.6074 EKtot = 3487.0828 EPtot = -18931.6902
+ BOND = 27.2054 ANGLE = 24.7978 DIHED = 21.4451
+ 1-4 NB = 14.2289 1-4 EEL = -652.2825 VDWAALS = 2695.1437
+ EELEC = -21062.2285 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60350.2747
+ Density = 0.9830
+ DV/DL = -53.0822
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 293.88 PRESS = 0.0
+ Etot = -15444.6074 EKtot = 3487.0828 EPtot = -18931.6902
+ BOND = 27.2054 ANGLE = 24.7978 DIHED = 21.4451
+ 1-4 NB = 14.2289 1-4 EEL = -652.2825 VDWAALS = 2695.1437
+ EELEC = -21062.2285 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60350.2747
+ Density = 0.9830
+ DV/DL = -53.0822
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 293.55 PRESS = 0.0
+ Etot = -15524.0782 EKtot = 3483.0786 EPtot = -19007.1568
+ BOND = 17.7946 ANGLE = 20.9328 DIHED = 24.9127
+ 1-4 NB = 14.8190 1-4 EEL = -645.9356 VDWAALS = 2819.8144
+ EELEC = -21259.4948 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59570.1744
+ Density = 0.9959
+ DV/DL = -53.5734
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 293.55 PRESS = 0.0
+ Etot = -15524.0782 EKtot = 3483.0786 EPtot = -19007.1568
+ BOND = 17.7946 ANGLE = 20.9328 DIHED = 24.9127
+ 1-4 NB = 14.8190 1-4 EEL = -645.9356 VDWAALS = 2819.8144
+ EELEC = -21259.4948 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59570.1744
+ Density = 0.9959
+ DV/DL = -53.5734
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 293.15 PRESS = 0.0
+ Etot = -15629.7892 EKtot = 3478.4324 EPtot = -19108.2216
+ BOND = 18.2388 ANGLE = 25.4667 DIHED = 21.7029
+ 1-4 NB = 13.7304 1-4 EEL = -650.0771 VDWAALS = 2774.7287
+ EELEC = -21312.0119 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59398.2669
+ Density = 0.9987
+ DV/DL = -56.8448
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 293.15 PRESS = 0.0
+ Etot = -15629.7892 EKtot = 3478.4324 EPtot = -19108.2216
+ BOND = 18.2388 ANGLE = 25.4667 DIHED = 21.7029
+ 1-4 NB = 13.7304 1-4 EEL = -650.0771 VDWAALS = 2774.7287
+ EELEC = -21312.0119 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59398.2669
+ Density = 0.9987
+ DV/DL = -56.8448
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 294.49 PRESS = 0.0
+ Etot = -15553.6890 EKtot = 3494.2195 EPtot = -19047.9085
+ BOND = 22.4010 ANGLE = 18.4445 DIHED = 21.2146
+ 1-4 NB = 17.1817 1-4 EEL = -647.2558 VDWAALS = 2873.2389
+ EELEC = -21353.1335 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59273.4539
+ Density = 1.0008
+ DV/DL = -56.2888
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 294.49 PRESS = 0.0
+ Etot = -15553.6890 EKtot = 3494.2195 EPtot = -19047.9085
+ BOND = 22.4010 ANGLE = 18.4445 DIHED = 21.2146
+ 1-4 NB = 17.1817 1-4 EEL = -647.2558 VDWAALS = 2873.2389
+ EELEC = -21353.1335 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59273.4539
+ Density = 1.0008
+ DV/DL = -56.2888
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 298.97 PRESS = 0.0
+ Etot = -15431.7513 EKtot = 3547.3918 EPtot = -18979.1431
+ BOND = 24.4389 ANGLE = 19.2019 DIHED = 25.4527
+ 1-4 NB = 13.6652 1-4 EEL = -647.0610 VDWAALS = 2758.1562
+ EELEC = -21172.9970 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60151.4283
+ Density = 0.9862
+ DV/DL = -50.9599
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 298.97 PRESS = 0.0
+ Etot = -15431.7513 EKtot = 3547.3918 EPtot = -18979.1431
+ BOND = 24.4389 ANGLE = 19.2019 DIHED = 25.4527
+ 1-4 NB = 13.6652 1-4 EEL = -647.0610 VDWAALS = 2758.1562
+ EELEC = -21172.9970 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60151.4283
+ Density = 0.9862
+ DV/DL = -50.9599
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 295.91 PRESS = 0.0
+ Etot = -15469.1393 EKtot = 3511.1338 EPtot = -18980.2731
+ BOND = 22.9810 ANGLE = 21.2017 DIHED = 26.6278
+ 1-4 NB = 15.6797 1-4 EEL = -642.0474 VDWAALS = 2759.1469
+ EELEC = -21183.8628 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.6471
+ Density = 0.9848
+ DV/DL = -52.9679
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 295.91 PRESS = 0.0
+ Etot = -15469.1391 EKtot = 3511.1340 EPtot = -18980.2731
+ BOND = 22.9810 ANGLE = 21.2017 DIHED = 26.6278
+ 1-4 NB = 15.6797 1-4 EEL = -642.0474 VDWAALS = 2759.1469
+ EELEC = -21183.8628 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60239.6471
+ Density = 0.9848
+ DV/DL = -52.9679
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 290.80 PRESS = 0.0
+ Etot = -15636.1298 EKtot = 3450.4473 EPtot = -19086.5771
+ BOND = 19.8119 ANGLE = 22.5677 DIHED = 23.0949
+ 1-4 NB = 15.7501 1-4 EEL = -654.1192 VDWAALS = 2874.2683
+ EELEC = -21387.9508 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.2753
+ Density = 0.9851
+ DV/DL = -57.6450
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 290.80 PRESS = 0.0
+ Etot = -15636.1296 EKtot = 3450.4475 EPtot = -19086.5771
+ BOND = 19.8119 ANGLE = 22.5677 DIHED = 23.0949
+ 1-4 NB = 15.7501 1-4 EEL = -654.1192 VDWAALS = 2874.2683
+ EELEC = -21387.9508 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.2753
+ Density = 0.9851
+ DV/DL = -57.6450
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 297.02 PRESS = 0.0
+ Etot = -15376.9767 EKtot = 3524.3525 EPtot = -18901.3292
+ BOND = 30.8153 ANGLE = 29.2122 DIHED = 17.5812
+ 1-4 NB = 13.4802 1-4 EEL = -651.7692 VDWAALS = 2874.8948
+ EELEC = -21215.5436 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.2424
+ Density = 0.9896
+ DV/DL = -53.8553
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 297.02 PRESS = 0.0
+ Etot = -15376.9767 EKtot = 3524.3525 EPtot = -18901.3292
+ BOND = 30.8153 ANGLE = 29.2122 DIHED = 17.5812
+ 1-4 NB = 13.4802 1-4 EEL = -651.7692 VDWAALS = 2874.8948
+ EELEC = -21215.5436 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.2424
+ Density = 0.9896
+ DV/DL = -53.8553
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 301.23 PRESS = 0.0
+ Etot = -15400.8934 EKtot = 3574.2332 EPtot = -18975.1265
+ BOND = 21.7666 ANGLE = 31.7192 DIHED = 19.5448
+ 1-4 NB = 16.8799 1-4 EEL = -654.3471 VDWAALS = 2773.5455
+ EELEC = -21184.2354 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60586.6578
+ Density = 0.9791
+ DV/DL = -51.3166
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 301.23 PRESS = 0.0
+ Etot = -15400.8934 EKtot = 3574.2332 EPtot = -18975.1265
+ BOND = 21.7666 ANGLE = 31.7192 DIHED = 19.5448
+ 1-4 NB = 16.8799 1-4 EEL = -654.3471 VDWAALS = 2773.5455
+ EELEC = -21184.2354 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60586.6578
+ Density = 0.9791
+ DV/DL = -51.3166
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 298.00 PRESS = 0.0
+ Etot = -15411.8419 EKtot = 3535.9346 EPtot = -18947.7765
+ BOND = 26.7260 ANGLE = 21.0964 DIHED = 28.4279
+ 1-4 NB = 13.4143 1-4 EEL = -650.1456 VDWAALS = 2792.2570
+ EELEC = -21179.5525 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60578.5053
+ Density = 0.9793
+ DV/DL = -64.1153
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 298.00 PRESS = 0.0
+ Etot = -15411.8419 EKtot = 3535.9346 EPtot = -18947.7765
+ BOND = 26.7260 ANGLE = 21.0964 DIHED = 28.4279
+ 1-4 NB = 13.4143 1-4 EEL = -650.1456 VDWAALS = 2792.2570
+ EELEC = -21179.5525 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60578.5053
+ Density = 0.9793
+ DV/DL = -64.1153
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 294.28 PRESS = 0.0
+ Etot = -15485.4696 EKtot = 3491.8237 EPtot = -18977.2933
+ BOND = 17.9634 ANGLE = 21.9114 DIHED = 26.9557
+ 1-4 NB = 16.4372 1-4 EEL = -653.1647 VDWAALS = 2832.2873
+ EELEC = -21239.6836 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60577.3305
+ Density = 0.9793
+ DV/DL = -52.7950
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 294.28 PRESS = 0.0
+ Etot = -15485.4696 EKtot = 3491.8237 EPtot = -18977.2933
+ BOND = 17.9634 ANGLE = 21.9114 DIHED = 26.9557
+ 1-4 NB = 16.4372 1-4 EEL = -653.1647 VDWAALS = 2832.2873
+ EELEC = -21239.6836 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60577.3305
+ Density = 0.9793
+ DV/DL = -52.7950
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 294.54 PRESS = 0.0
+ Etot = -15577.6159 EKtot = 3494.8198 EPtot = -19072.4357
+ BOND = 11.6094 ANGLE = 22.2560 DIHED = 23.6724
+ 1-4 NB = 17.4424 1-4 EEL = -651.0924 VDWAALS = 2669.3404
+ EELEC = -21165.6640 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60119.1426
+ Density = 0.9868
+ DV/DL = -52.9305
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 294.54 PRESS = 0.0
+ Etot = -15577.6159 EKtot = 3494.8198 EPtot = -19072.4357
+ BOND = 11.6094 ANGLE = 22.2560 DIHED = 23.6724
+ 1-4 NB = 17.4424 1-4 EEL = -651.0924 VDWAALS = 2669.3404
+ EELEC = -21165.6640 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60119.1426
+ Density = 0.9868
+ DV/DL = -52.9305
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 301.91 PRESS = 0.0
+ Etot = -15486.1041 EKtot = 3582.3416 EPtot = -19068.4457
+ BOND = 17.2351 ANGLE = 23.1950 DIHED = 21.9497
+ 1-4 NB = 12.9180 1-4 EEL = -640.1465 VDWAALS = 2720.8325
+ EELEC = -21224.4294 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.6577
+ Density = 0.9888
+ DV/DL = -52.8899
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 301.91 PRESS = 0.0
+ Etot = -15486.1041 EKtot = 3582.3416 EPtot = -19068.4457
+ BOND = 17.2351 ANGLE = 23.1950 DIHED = 21.9497
+ 1-4 NB = 12.9180 1-4 EEL = -640.1465 VDWAALS = 2720.8325
+ EELEC = -21224.4294 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59992.6577
+ Density = 0.9888
+ DV/DL = -52.8899
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 293.67 PRESS = 0.0
+ Etot = -15521.8833 EKtot = 3484.4915 EPtot = -19006.3748
+ BOND = 22.7771 ANGLE = 26.9168 DIHED = 23.4559
+ 1-4 NB = 17.5214 1-4 EEL = -652.0163 VDWAALS = 2795.9443
+ EELEC = -21240.9740 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.8197
+ Density = 0.9851
+ DV/DL = -56.5903
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 293.67 PRESS = 0.0
+ Etot = -15521.8836 EKtot = 3484.4912 EPtot = -19006.3748
+ BOND = 22.7771 ANGLE = 26.9168 DIHED = 23.4559
+ 1-4 NB = 17.5214 1-4 EEL = -652.0163 VDWAALS = 2795.9443
+ EELEC = -21240.9740 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.8197
+ Density = 0.9851
+ DV/DL = -56.5903
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 295.50 PRESS = 0.0
+ Etot = -15485.0819 EKtot = 3506.2754 EPtot = -18991.3573
+ BOND = 25.7382 ANGLE = 21.8438 DIHED = 24.1616
+ 1-4 NB = 16.1852 1-4 EEL = -657.2146 VDWAALS = 2667.5977
+ EELEC = -21089.6691 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60272.4433
+ Density = 0.9843
+ DV/DL = -57.2920
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 295.50 PRESS = 0.0
+ Etot = -15485.0819 EKtot = 3506.2754 EPtot = -18991.3573
+ BOND = 25.7382 ANGLE = 21.8438 DIHED = 24.1616
+ 1-4 NB = 16.1852 1-4 EEL = -657.2146 VDWAALS = 2667.5977
+ EELEC = -21089.6691 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60272.4433
+ Density = 0.9843
+ DV/DL = -57.2920
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 298.78 PRESS = 0.0
+ Etot = -15495.1878 EKtot = 3545.1340 EPtot = -19040.3219
+ BOND = 14.9492 ANGLE = 22.9794 DIHED = 22.7756
+ 1-4 NB = 12.2295 1-4 EEL = -648.6001 VDWAALS = 2866.7154
+ EELEC = -21331.3709 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.3368
+ Density = 0.9900
+ DV/DL = -51.9840
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 298.78 PRESS = 0.0
+ Etot = -15495.1878 EKtot = 3545.1340 EPtot = -19040.3219
+ BOND = 14.9492 ANGLE = 22.9794 DIHED = 22.7756
+ 1-4 NB = 12.2295 1-4 EEL = -648.6001 VDWAALS = 2866.7154
+ EELEC = -21331.3709 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.3368
+ Density = 0.9900
+ DV/DL = -51.9840
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 298.42 PRESS = 0.0
+ Etot = -15484.0913 EKtot = 3540.8765 EPtot = -19024.9677
+ BOND = 14.6006 ANGLE = 24.4464 DIHED = 13.2312
+ 1-4 NB = 18.0587 1-4 EEL = -656.6540 VDWAALS = 2715.3075
+ EELEC = -21153.9582 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60540.5165
+ Density = 0.9799
+ DV/DL = -58.8166
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 298.42 PRESS = 0.0
+ Etot = -15484.0913 EKtot = 3540.8765 EPtot = -19024.9677
+ BOND = 14.6006 ANGLE = 24.4464 DIHED = 13.2312
+ 1-4 NB = 18.0587 1-4 EEL = -656.6540 VDWAALS = 2715.3075
+ EELEC = -21153.9582 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60540.5165
+ Density = 0.9799
+ DV/DL = -58.8166
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 304.71 PRESS = 0.0
+ Etot = -15424.3676 EKtot = 3615.5542 EPtot = -19039.9218
+ BOND = 23.9938 ANGLE = 26.8304 DIHED = 23.1586
+ 1-4 NB = 17.0332 1-4 EEL = -647.7517 VDWAALS = 2835.4748
+ EELEC = -21318.6611 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60630.1164
+ Density = 0.9784
+ DV/DL = -57.7162
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 304.71 PRESS = 0.0
+ Etot = -15424.3676 EKtot = 3615.5542 EPtot = -19039.9218
+ BOND = 23.9938 ANGLE = 26.8304 DIHED = 23.1586
+ 1-4 NB = 17.0332 1-4 EEL = -647.7517 VDWAALS = 2835.4748
+ EELEC = -21318.6611 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60630.1164
+ Density = 0.9784
+ DV/DL = -57.7162
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 298.83 PRESS = 0.0
+ Etot = -15393.3080 EKtot = 3545.7537 EPtot = -18939.0617
+ BOND = 25.0000 ANGLE = 33.1505 DIHED = 21.9694
+ 1-4 NB = 14.9017 1-4 EEL = -652.6984 VDWAALS = 2852.2412
+ EELEC = -21233.6260 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59804.7757
+ Density = 0.9920
+ DV/DL = -61.9046
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 298.83 PRESS = 0.0
+ Etot = -15393.3080 EKtot = 3545.7537 EPtot = -18939.0617
+ BOND = 25.0000 ANGLE = 33.1505 DIHED = 21.9694
+ 1-4 NB = 14.9017 1-4 EEL = -652.6984 VDWAALS = 2852.2412
+ EELEC = -21233.6260 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59804.7757
+ Density = 0.9920
+ DV/DL = -61.9046
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 298.06 PRESS = 0.0
+ Etot = -15402.4873 EKtot = 3536.6541 EPtot = -18939.1413
+ BOND = 24.2992 ANGLE = 27.1307 DIHED = 27.5558
+ 1-4 NB = 13.3598 1-4 EEL = -655.0655 VDWAALS = 2668.4037
+ EELEC = -21044.8250 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60008.4308
+ Density = 0.9886
+ DV/DL = -52.0089
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 298.06 PRESS = 0.0
+ Etot = -15402.4873 EKtot = 3536.6541 EPtot = -18939.1413
+ BOND = 24.2992 ANGLE = 27.1307 DIHED = 27.5558
+ 1-4 NB = 13.3598 1-4 EEL = -655.0655 VDWAALS = 2668.4037
+ EELEC = -21044.8250 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60008.4308
+ Density = 0.9886
+ DV/DL = -52.0089
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 297.16 PRESS = 0.0
+ Etot = -15438.5411 EKtot = 3525.9438 EPtot = -18964.4849
+ BOND = 18.9521 ANGLE = 25.4825 DIHED = 18.4304
+ 1-4 NB = 17.1194 1-4 EEL = -656.2923 VDWAALS = 2787.7214
+ EELEC = -21175.8984 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.0066
+ Density = 0.9902
+ DV/DL = -57.3533
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 297.16 PRESS = 0.0
+ Etot = -15438.5411 EKtot = 3525.9438 EPtot = -18964.4849
+ BOND = 18.9521 ANGLE = 25.4825 DIHED = 18.4304
+ 1-4 NB = 17.1194 1-4 EEL = -656.2923 VDWAALS = 2787.7214
+ EELEC = -21175.8984 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59910.0066
+ Density = 0.9902
+ DV/DL = -57.3533
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 302.67 PRESS = 0.0
+ Etot = -15308.4123 EKtot = 3591.3066 EPtot = -18899.7190
+ BOND = 23.5072 ANGLE = 22.8365 DIHED = 17.1117
+ 1-4 NB = 16.3022 1-4 EEL = -652.3065 VDWAALS = 2804.9272
+ EELEC = -21132.0973 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59681.8583
+ Density = 0.9940
+ DV/DL = -48.5280
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 302.67 PRESS = 0.0
+ Etot = -15308.4123 EKtot = 3591.3066 EPtot = -18899.7190
+ BOND = 23.5072 ANGLE = 22.8365 DIHED = 17.1117
+ 1-4 NB = 16.3022 1-4 EEL = -652.3065 VDWAALS = 2804.9272
+ EELEC = -21132.0973 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59681.8583
+ Density = 0.9940
+ DV/DL = -48.5280
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 304.81 PRESS = 0.0
+ Etot = -15476.8668 EKtot = 3616.7131 EPtot = -19093.5800
+ BOND = 18.3479 ANGLE = 32.3844 DIHED = 19.8170
+ 1-4 NB = 14.5316 1-4 EEL = -654.0482 VDWAALS = 2824.6208
+ EELEC = -21349.2334 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.7111
+ Density = 0.9882
+ DV/DL = -50.0720
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 304.81 PRESS = 0.0
+ Etot = -15476.8668 EKtot = 3616.7131 EPtot = -19093.5800
+ BOND = 18.3479 ANGLE = 32.3844 DIHED = 19.8170
+ 1-4 NB = 14.5316 1-4 EEL = -654.0482 VDWAALS = 2824.6208
+ EELEC = -21349.2334 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.7111
+ Density = 0.9882
+ DV/DL = -50.0720
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 296.21 PRESS = 0.0
+ Etot = -15474.1204 EKtot = 3514.6597 EPtot = -18988.7800
+ BOND = 20.1527 ANGLE = 24.6976 DIHED = 24.1896
+ 1-4 NB = 16.3532 1-4 EEL = -654.1351 VDWAALS = 2665.8798
+ EELEC = -21085.9178 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59775.3612
+ Density = 0.9924
+ DV/DL = -60.6433
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 296.21 PRESS = 0.0
+ Etot = -15474.1204 EKtot = 3514.6597 EPtot = -18988.7800
+ BOND = 20.1527 ANGLE = 24.6976 DIHED = 24.1896
+ 1-4 NB = 16.3532 1-4 EEL = -654.1351 VDWAALS = 2665.8798
+ EELEC = -21085.9178 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59775.3612
+ Density = 0.9924
+ DV/DL = -60.6433
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 294.35 PRESS = 0.0
+ Etot = -15460.7882 EKtot = 3492.6453 EPtot = -18953.4334
+ BOND = 25.4567 ANGLE = 17.0459 DIHED = 23.2978
+ 1-4 NB = 14.8005 1-4 EEL = -649.6798 VDWAALS = 2637.4750
+ EELEC = -21021.8295 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.4621
+ Density = 0.9846
+ DV/DL = -53.5625
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 294.35 PRESS = 0.0
+ Etot = -15460.7882 EKtot = 3492.6453 EPtot = -18953.4334
+ BOND = 25.4567 ANGLE = 17.0459 DIHED = 23.2978
+ 1-4 NB = 14.8005 1-4 EEL = -649.6798 VDWAALS = 2637.4750
+ EELEC = -21021.8295 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.4621
+ Density = 0.9846
+ DV/DL = -53.5625
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 293.03 PRESS = 0.0
+ Etot = -15469.6089 EKtot = 3477.0107 EPtot = -18946.6196
+ BOND = 17.0759 ANGLE = 22.7057 DIHED = 24.9507
+ 1-4 NB = 15.5563 1-4 EEL = -652.2149 VDWAALS = 2742.9799
+ EELEC = -21117.6734 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60119.7734
+ Density = 0.9868
+ DV/DL = -55.4618
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 293.03 PRESS = 0.0
+ Etot = -15469.6089 EKtot = 3477.0107 EPtot = -18946.6196
+ BOND = 17.0759 ANGLE = 22.7057 DIHED = 24.9507
+ 1-4 NB = 15.5563 1-4 EEL = -652.2149 VDWAALS = 2742.9799
+ EELEC = -21117.6734 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60119.7734
+ Density = 0.9868
+ DV/DL = -55.4618
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 295.43 PRESS = 0.0
+ Etot = -15390.2405 EKtot = 3505.3862 EPtot = -18895.6267
+ BOND = 22.0239 ANGLE = 20.1543 DIHED = 26.0575
+ 1-4 NB = 13.5334 1-4 EEL = -650.7972 VDWAALS = 2649.5245
+ EELEC = -20976.1231 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60555.5489
+ Density = 0.9797
+ DV/DL = -54.0679
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 295.43 PRESS = 0.0
+ Etot = -15390.2405 EKtot = 3505.3862 EPtot = -18895.6267
+ BOND = 22.0239 ANGLE = 20.1543 DIHED = 26.0575
+ 1-4 NB = 13.5334 1-4 EEL = -650.7972 VDWAALS = 2649.5245
+ EELEC = -20976.1231 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60555.5489
+ Density = 0.9797
+ DV/DL = -54.0679
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 301.90 PRESS = 0.0
+ Etot = -15480.7430 EKtot = 3582.2405 EPtot = -19062.9834
+ BOND = 18.2032 ANGLE = 28.8009 DIHED = 22.9919
+ 1-4 NB = 15.1680 1-4 EEL = -654.8179 VDWAALS = 2808.5796
+ EELEC = -21301.9092 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.9498
+ Density = 0.9876
+ DV/DL = -47.3440
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 301.90 PRESS = 0.0
+ Etot = -15480.7430 EKtot = 3582.2405 EPtot = -19062.9834
+ BOND = 18.2032 ANGLE = 28.8009 DIHED = 22.9919
+ 1-4 NB = 15.1680 1-4 EEL = -654.8179 VDWAALS = 2808.5796
+ EELEC = -21301.9092 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.9498
+ Density = 0.9876
+ DV/DL = -47.3440
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 293.55 PRESS = 0.0
+ Etot = -15517.7218 EKtot = 3483.0723 EPtot = -19000.7941
+ BOND = 19.7349 ANGLE = 28.4188 DIHED = 19.7121
+ 1-4 NB = 18.0328 1-4 EEL = -654.9357 VDWAALS = 2802.6660
+ EELEC = -21234.4231 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59760.0056
+ Density = 0.9927
+ DV/DL = -47.0192
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 293.55 PRESS = 0.0
+ Etot = -15517.7218 EKtot = 3483.0723 EPtot = -19000.7941
+ BOND = 19.7349 ANGLE = 28.4188 DIHED = 19.7121
+ 1-4 NB = 18.0328 1-4 EEL = -654.9357 VDWAALS = 2802.6660
+ EELEC = -21234.4231 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59760.0056
+ Density = 0.9927
+ DV/DL = -47.0192
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 295.72 PRESS = 0.0
+ Etot = -15468.7640 EKtot = 3508.8435 EPtot = -18977.6075
+ BOND = 26.7816 ANGLE = 21.1070 DIHED = 24.9798
+ 1-4 NB = 13.5556 1-4 EEL = -648.1957 VDWAALS = 2730.0506
+ EELEC = -21145.8865 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59354.4573
+ Density = 0.9995
+ DV/DL = -53.7947
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 295.72 PRESS = 0.0
+ Etot = -15468.7635 EKtot = 3508.8440 EPtot = -18977.6075
+ BOND = 26.7816 ANGLE = 21.1070 DIHED = 24.9798
+ 1-4 NB = 13.5556 1-4 EEL = -648.1957 VDWAALS = 2730.0506
+ EELEC = -21145.8865 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59354.4573
+ Density = 0.9995
+ DV/DL = -53.7947
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 295.92 PRESS = 0.0
+ Etot = -15514.0865 EKtot = 3511.2981 EPtot = -19025.3846
+ BOND = 18.1234 ANGLE = 23.4099 DIHED = 25.8778
+ 1-4 NB = 14.1128 1-4 EEL = -650.9010 VDWAALS = 2736.1996
+ EELEC = -21192.2072 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59477.5337
+ Density = 0.9974
+ DV/DL = -47.9244
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 295.92 PRESS = 0.0
+ Etot = -15514.0865 EKtot = 3511.2981 EPtot = -19025.3846
+ BOND = 18.1234 ANGLE = 23.4099 DIHED = 25.8778
+ 1-4 NB = 14.1128 1-4 EEL = -650.9010 VDWAALS = 2736.1996
+ EELEC = -21192.2072 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59477.5337
+ Density = 0.9974
+ DV/DL = -47.9244
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 299.19 PRESS = 0.0
+ Etot = -15394.8899 EKtot = 3550.0332 EPtot = -18944.9231
+ BOND = 20.8335 ANGLE = 21.3127 DIHED = 32.3588
+ 1-4 NB = 15.8860 1-4 EEL = -650.8337 VDWAALS = 2763.8832
+ EELEC = -21148.3637 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59662.5272
+ Density = 0.9943
+ DV/DL = -56.3482
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 299.19 PRESS = 0.0
+ Etot = -15394.8899 EKtot = 3550.0332 EPtot = -18944.9231
+ BOND = 20.8335 ANGLE = 21.3127 DIHED = 32.3588
+ 1-4 NB = 15.8860 1-4 EEL = -650.8337 VDWAALS = 2763.8832
+ EELEC = -21148.3637 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59662.5272
+ Density = 0.9943
+ DV/DL = -56.3482
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 298.19 PRESS = 0.0
+ Etot = -15442.2352 EKtot = 3538.2346 EPtot = -18980.4698
+ BOND = 46.1703 ANGLE = 20.5607 DIHED = 15.9890
+ 1-4 NB = 15.7679 1-4 EEL = -653.2209 VDWAALS = 2813.2364
+ EELEC = -21238.9733 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59397.6456
+ Density = 0.9988
+ DV/DL = -53.4020
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 298.19 PRESS = 0.0
+ Etot = -15442.2352 EKtot = 3538.2346 EPtot = -18980.4698
+ BOND = 46.1703 ANGLE = 20.5607 DIHED = 15.9890
+ 1-4 NB = 15.7679 1-4 EEL = -653.2209 VDWAALS = 2813.2364
+ EELEC = -21238.9733 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59397.6456
+ Density = 0.9988
+ DV/DL = -53.4020
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 296.90 PRESS = 0.0
+ Etot = -15419.5943 EKtot = 3522.8298 EPtot = -18942.4241
+ BOND = 22.1912 ANGLE = 25.1770 DIHED = 12.8574
+ 1-4 NB = 13.1992 1-4 EEL = -650.1445 VDWAALS = 2872.3474
+ EELEC = -21238.0520 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59789.3580
+ Density = 0.9922
+ DV/DL = -54.4765
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 296.90 PRESS = 0.0
+ Etot = -15419.5943 EKtot = 3522.8298 EPtot = -18942.4241
+ BOND = 22.1912 ANGLE = 25.1770 DIHED = 12.8574
+ 1-4 NB = 13.1992 1-4 EEL = -650.1445 VDWAALS = 2872.3474
+ EELEC = -21238.0520 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59789.3580
+ Density = 0.9922
+ DV/DL = -54.4765
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 295.26 PRESS = 0.0
+ Etot = -15434.3933 EKtot = 3503.3999 EPtot = -18937.7932
+ BOND = 19.8792 ANGLE = 19.8581 DIHED = 16.4865
+ 1-4 NB = 13.5939 1-4 EEL = -650.2200 VDWAALS = 2828.4847
+ EELEC = -21185.8757 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.5872
+ Density = 0.9869
+ DV/DL = -55.3514
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 295.26 PRESS = 0.0
+ Etot = -15434.3933 EKtot = 3503.3999 EPtot = -18937.7932
+ BOND = 19.8792 ANGLE = 19.8581 DIHED = 16.4865
+ 1-4 NB = 13.5939 1-4 EEL = -650.2200 VDWAALS = 2828.4847
+ EELEC = -21185.8757 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.5872
+ Density = 0.9869
+ DV/DL = -55.3514
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 296.46 PRESS = 0.0
+ Etot = -15494.4401 EKtot = 3517.7017 EPtot = -19012.1417
+ BOND = 24.9828 ANGLE = 22.9268 DIHED = 16.5381
+ 1-4 NB = 16.3338 1-4 EEL = -651.9707 VDWAALS = 2783.3166
+ EELEC = -21224.2691 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.8692
+ Density = 0.9889
+ DV/DL = -57.9614
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 296.46 PRESS = 0.0
+ Etot = -15494.4401 EKtot = 3517.7017 EPtot = -19012.1417
+ BOND = 24.9828 ANGLE = 22.9268 DIHED = 16.5381
+ 1-4 NB = 16.3338 1-4 EEL = -651.9707 VDWAALS = 2783.3166
+ EELEC = -21224.2691 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.8692
+ Density = 0.9889
+ DV/DL = -57.9614
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.01 PRESS = 0.0
+ Etot = -15471.0816 EKtot = 3536.0937 EPtot = -19007.1753
+ BOND = 21.6303 ANGLE = 23.7489 DIHED = 22.3753
+ 1-4 NB = 15.4725 1-4 EEL = -652.5840 VDWAALS = 2767.8110
+ EELEC = -21205.6295 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.7451
+ Density = 0.9873
+ DV/DL = -53.6463
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.95 PRESS = 0.0
+ Etot = 79.5358 EKtot = 46.9003 EPtot = 65.3766
+ BOND = 4.2908 ANGLE = 3.9664 DIHED = 3.5800
+ 1-4 NB = 1.4476 1-4 EEL = 4.2774 VDWAALS = 68.3239
+ EELEC = 107.7549 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 378.1594
+ Density = 0.0062
+ DV/DL = 3.4527
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.01 PRESS = 0.0
+ Etot = -15471.0816 EKtot = 3536.0937 EPtot = -19007.1753
+ BOND = 21.6303 ANGLE = 23.7489 DIHED = 22.3753
+ 1-4 NB = 15.4725 1-4 EEL = -652.5840 VDWAALS = 2767.8110
+ EELEC = -21205.6295 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.7451
+ Density = 0.9873
+ DV/DL = -53.6463
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.95 PRESS = 0.0
+ Etot = 79.5358 EKtot = 46.9003 EPtot = 65.3766
+ BOND = 4.2908 ANGLE = 3.9664 DIHED = 3.5800
+ 1-4 NB = 1.4476 1-4 EEL = 4.2774 VDWAALS = 68.3239
+ EELEC = 107.7549 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 378.1594
+ Density = 0.0062
+ DV/DL = 3.4527
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.95 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -53.1095
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -53.1095
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 500000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.49 PRESS = 0.0
+ Etot = -15499.1044 EKtot = 3529.8209 EPtot = -19028.9253
+ BOND = 21.4187 ANGLE = 23.8789 DIHED = 22.6868
+ 1-4 NB = 15.5753 1-4 EEL = -652.7615 VDWAALS = 2780.4634
+ EELEC = -21240.1869 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60064.0083
+ Density = 0.9877
+ DV/DL = -53.7034
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.87 PRESS = 0.0
+ Etot = 147.9097 EKtot = 57.8097 EPtot = 111.2259
+ BOND = 4.1643 ANGLE = 3.9362 DIHED = 3.8812
+ 1-4 NB = 1.4630 1-4 EEL = 4.2911 VDWAALS = 79.7166
+ EELEC = 168.8714 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 361.2052
+ Density = 0.0059
+ DV/DL = 3.4499
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 500000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.49 PRESS = 0.0
+ Etot = -15499.1044 EKtot = 3529.8209 EPtot = -19028.9253
+ BOND = 21.4187 ANGLE = 23.8789 DIHED = 22.6868
+ 1-4 NB = 15.5753 1-4 EEL = -652.7615 VDWAALS = 2780.4634
+ EELEC = -21240.1869 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60064.0083
+ Density = 0.9877
+ DV/DL = -53.7034
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.87 PRESS = 0.0
+ Etot = 147.9097 EKtot = 57.8097 EPtot = 111.2259
+ BOND = 4.1643 ANGLE = 3.9362 DIHED = 3.8812
+ 1-4 NB = 1.4630 1-4 EEL = 4.2911 VDWAALS = 79.7166
+ EELEC = 168.8714 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 361.2052
+ Density = 0.0059
+ DV/DL = 3.4499
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 500000 STEPS
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.87 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -53.1665
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -53.1665
+ ------------------------------------------------------------------------------
+
+| MC Barostat: 5000 volume changes attempted.
+| MC Barostat: 2071 changes successful ( 41.42%)
+ ------------------------------------------------------------------------------
+
+--------------------------------------------------------------------------------
+ 5. TIMINGS
+--------------------------------------------------------------------------------
+
+| NonSetup CPU Time in Major Routines:
+|
+| Routine Sec %
+| ------------------------------
+| Nonbond 205.54 80.24
+| Bond 0.00 0.00
+| Angle 0.00 0.00
+| Dihedral 0.00 0.00
+| Shake 4.73 1.85
+| RunMD 43.95 17.16
+| Other 1.92 0.75
+| ------------------------------
+| Total 256.14
+
+| PME Nonbond Pairlist CPU Time:
+|
+| Routine Sec %
+| ---------------------------------
+| Set Up Cit 0.00 0.00
+| Build List 0.00 0.00
+| ---------------------------------
+| Total 0.00 0.00
+
+| PME Direct Force CPU Time:
+|
+| Routine Sec %
+| ---------------------------------
+| NonBonded Calc 0.00 0.00
+| Exclude Masked 0.00 0.00
+| Other 0.40 0.15
+| ---------------------------------
+| Total 0.40 0.15
+
+| PME Reciprocal Force CPU Time:
+|
+| Routine Sec %
+| ---------------------------------
+| 1D bspline 0.00 0.00
+| Grid Charges 0.00 0.00
+| Scalar Sum 0.00 0.00
+| Gradient Sum 0.00 0.00
+| FFT 0.00 0.00
+| ---------------------------------
+| Total 0.00 0.00
+
+| Final Performance Info:
+| -----------------------------------------------------
+| Average timings for last 34000 steps:
+| Elapsed(s) = 17.77 Per Step(ms) = 0.52
+| ns/day = 330.59 seconds/ns = 261.35
+|
+| Average timings for all steps:
+| Elapsed(s) = 258.27 Per Step(ms) = 0.52
+| ns/day = 334.54 seconds/ns = 258.27
+| -----------------------------------------------------
+
+| Setup CPU time: 1.17 seconds
+| NonSetup CPU time: 256.14 seconds
+| Total CPU time: 257.30 seconds 0.07 hours
+
+| Setup wall time: 1 seconds
+| NonSetup wall time: 258 seconds
+| Total wall time: 259 seconds 0.07 hours
diff --git a/src/alchemtest/amber/simplesolvated/charge/0.50/ti-0.50.out b/src/alchemtest/amber/simplesolvated/charge/0.50/ti-0.50.out
new file mode 100644
index 0000000..2456946
--- /dev/null
+++ b/src/alchemtest/amber/simplesolvated/charge/0.50/ti-0.50.out
@@ -0,0 +1,15263 @@
+
+ -------------------------------------------------------
+ Amber 16 PMEMD 2016
+ -------------------------------------------------------
+
+| PMEMD implementation of SANDER, Release 16
+
+| Run on 09/25/2017 at 15:28:02
+
+| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda
+| Working directory: /free_energy/17124-1~18637-1/solvated/charge/0.50
+| Hostname: stxcompute011
+
+ [-O]verwriting output
+
+File Assignments:
+| MDIN: ti.in
+| MDOUT: ti-0.50.out
+| INPCRD: heat-0.50.rst7
+| PARM: ti.parm7
+| RESTRT: ti-0.50.rst7
+| REFC: heat-0.50.rst7
+| MDVEL: mdvel
+| MDEN: ti-0.50.en
+| MDCRD: ti-0.50.nc
+| MDINFO: ti-0.50.info
+| MDFRC: mdfrc
+
+
+ Here is the input file:
+
+TI/FEP, NpT, charge transformation
+ &cntrl
+ ! please adjust namelist parameters to your needs!
+
+ ! parameters for general MD
+ imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002,
+ ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1,
+ ntb = 2,
+ ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0,
+ ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000,
+ ioutfm = 1, iwrap = 1, ntxo = 2,
+
+ ! parameters for alchemical free energy simulation
+ ntc = 2, ntf = 1,
+ noshakemask = ':1,2',
+
+ icfe = 1, ifsc = 0, clambda = 0.50, scalpha = 0.5, scbeta = 12.0,
+ ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0,
+ bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool
+
+ timask1=':1', timask2=':2',
+scmask1='',
+scmask2='',
+ crgmask = '',
+ /
+ &ewald
+ /
+
+
+Note: ig = -1. Setting random seed to 772725 based on wallclock time in
+ microseconds.
+| irandom = 1, using AMBER's internal random number generator (default).
+
+|--------------------- INFORMATION ----------------------
+| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
+| Version 16.0.0
+|
+| 02/25/2016
+|
+| Implementation by:
+| Ross C. Walker (SDSC)
+| Scott Le Grand (nVIDIA)
+|
+| Precision model in use:
+| [SPFP] - Single Precision Forces, 64-bit Fixed Point
+| Accumulation. (Default)
+|
+|--------------------------------------------------------
+
+|----------------- CITATION INFORMATION -----------------
+|
+| When publishing work that utilized the CUDA version
+| of AMBER, please cite the following in addition to
+| the regular AMBER citations:
+|
+| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan
+| Poole; Scott Le Grand; Ross C. Walker "Routine
+| microsecond molecular dynamics simulations with
+| AMBER - Part II: Particle Mesh Ewald", J. Chem.
+| Theory Comput., 2013, 9 (9), pp3878-3888,
+| DOI: 10.1021/ct400314y.
+|
+| - Andreas W. Goetz; Mark J. Williamson; Dong Xu;
+| Duncan Poole; Scott Le Grand; Ross C. Walker
+| "Routine microsecond molecular dynamics simulations
+| with AMBER - Part I: Generalized Born", J. Chem.
+| Theory Comput., 2012, 8 (5), pp1542-1555.
+|
+| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker
+| "SPFP: Speed without compromise - a mixed precision
+| model for GPU accelerated molecular dynamics
+| simulations.", Comp. Phys. Comm., 2013, 184
+| pp374-380, DOI: 10.1016/j.cpc.2012.09.022
+|
+|--------------------------------------------------------
+
+|------------------- GPU DEVICE INFO --------------------
+|
+| CUDA_VISIBLE_DEVICES: 1
+| CUDA Capable Devices Detected: 1
+| CUDA Device ID in use: 0
+| CUDA Device Name: GeForce GTX 1080 Ti
+| CUDA Device Global Mem Size: 11172 MB
+| CUDA Device Num Multiprocessors: 28
+| CUDA Device Core Freq: 1.58 GHz
+|
+|--------------------------------------------------------
+
+
+| Conditional Compilation Defines Used:
+| PUBFFT
+| BINTRAJ
+| CUDA
+| EMIL
+
+| Largest sphere to fit in unit cell has radius = 17.062
+
+| New format PARM file being parsed.
+| Version = 1.000 Date = 09/25/17 Time = 14:56:00
+
+| Note: 1-4 EEL scale factors are being read from the topology file.
+
+| Note: 1-4 VDW scale factors are being read from the topology file.
+| Duplicated 0 dihedrals
+
+| Duplicated 0 dihedrals
+
+--------------------------------------------------------------------------------
+ 1. RESOURCE USE:
+--------------------------------------------------------------------------------
+
+ getting box info from netcdf restart file
+ NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62
+ NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130
+ NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962
+ NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20
+ NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1
+ IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0
+ NCOPY = 0
+
+| Coordinate Index Table dimensions: 9 9 7
+| Direct force subcell size = 4.5418 4.7790 4.8749
+
+ BOX TYPE: RECTILINEAR
+
+--------------------------------------------------------------------------------
+ 2. CONTROL DATA FOR THE RUN
+--------------------------------------------------------------------------------
+
+INT
+
+General flags:
+ imin = 0, nmropt = 0
+
+Nature and format of input:
+ ntx = 5, irest = 1, ntrx = 1
+
+Nature and format of output:
+ ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000
+ iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000
+ ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
+
+Potential function:
+ ntf = 1, ntb = 2, igb = 0, nsnb = 25
+ ipol = 0, gbsa = 0, iesp = 0
+ dielc = 1.00000, cut = 8.00000, intdiel = 1.00000
+
+Frozen or restrained atoms:
+ ibelly = 0, ntr = 0
+
+Molecular dynamics:
+ nstlim = 500000, nscm = 1000, nrespa = 1
+ t = 0.00000, dt = 0.00200, vlimit = -1.00000
+
+Langevin dynamics temperature regulation:
+ ig = 772725
+ temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000
+
+Pressure regulation:
+ ntp = 1
+ pres0 = 1.01325, comp = 44.60000, taup = 2.00000
+ Monte-Carlo Barostat:
+ mcbarint = 100
+
+SHAKE:
+ ntc = 2, jfastw = 0
+ tol = 0.00001
+
+Free energy options:
+ icfe = 1, ifsc = 0, klambda = 1
+ clambda = 0.5000, scalpha = 0.5000, scbeta = 12.0000
+ sceeorder = 2
+ dynlmb = 0.0000 logdvdl = 0
+
+| Intermolecular bonds treatment:
+| no_intermolecular_bonds = 1
+
+| Energy averages sample interval:
+| ene_avg_sampling = 1
+
+Ewald parameters:
+ verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
+ vdwmeth = 1, eedmeth = 1, netfrc = 1
+ Box X = 40.877 Box Y = 43.011 Box Z = 34.124
+ Alpha = 90.000 Beta = 90.000 Gamma = 90.000
+ NFFT1 = 48 NFFT2 = 48 NFFT3 = 36
+ Cutoff= 8.000 Tol =0.100E-04
+ Ewald Coefficient = 0.34864
+ Interpolation order = 4
+ TI Mask 1 :1; matches 53 atoms
+ TI Mask 2 :2; matches 53 atoms
+ TI region 1: 5933 atoms
+ TI region 2: 5933 atoms
+ Checking for mismatched coordinates.
+ Noshake mask :1,2; matches 106 atoms.
+| MONTE CARLO BAROSTAT IMPORTANT NOTE:
+| The Monte-Carlo barostat does not require the virial to adjust the system volume.
+| Since it is an expensive calculation, it is skipped for efficiency. A side-effect
+| is that the reported pressure is always 0 because it is not calculated.
+
+--------------------------------------------------------------------------------
+ 3. ATOMIC COORDINATES AND VELOCITIES
+--------------------------------------------------------------------------------
+
+INT
+ begin time read from input coords = 20.000 ps
+
+
+ Number of triangulated 3-point waters found: 1960
+ Removing shake constraints from C30 INT 1 -- H52 INT 1
+ Removing shake constraints from C30 INT 1 -- H53 INT 1
+ Removing shake constraints from C30 INT 1 -- H51 INT 1
+ Removing shake constraints from C26 INT 1 -- H47 INT 1
+ Removing shake constraints from C26 INT 1 -- H48 INT 1
+ Removing shake constraints from C26 INT 1 -- H49 INT 1
+ Removing shake constraints from C24 INT 1 -- H46 INT 1
+ Removing shake constraints from N27 INT 1 -- H50 INT 1
+ Removing shake constraints from C21 INT 1 -- H45 INT 1
+ Removing shake constraints from C20 INT 1 -- H42 INT 1
+ Removing shake constraints from C20 INT 1 -- H43 INT 1
+ Removing shake constraints from C20 INT 1 -- H44 INT 1
+ Removing shake constraints from C16 INT 1 -- H40 INT 1
+ Removing shake constraints from C16 INT 1 -- H41 INT 1
+ Removing shake constraints from N13 INT 1 -- H39 INT 1
+ Removing shake constraints from N9 INT 1 -- H38 INT 1
+ Removing shake constraints from N9 INT 1 -- H37 INT 1
+ Removing shake constraints from C7 INT 1 -- H36 INT 1
+ Removing shake constraints from C2 INT 1 -- H34 INT 1
+ Removing shake constraints from C2 INT 1 -- H35 INT 1
+ Removing shake constraints from C1 INT 1 -- H31 INT 1
+ Removing shake constraints from C1 INT 1 -- H32 INT 1
+ Removing shake constraints from C1 INT 1 -- H33 INT 1
+ Removing shake constraints from C30 L1 2 -- H52 L1 2
+ Removing shake constraints from C30 L1 2 -- H53 L1 2
+ Removing shake constraints from C30 L1 2 -- H51 L1 2
+ Removing shake constraints from C26 L1 2 -- H47 L1 2
+ Removing shake constraints from C26 L1 2 -- H48 L1 2
+ Removing shake constraints from C26 L1 2 -- H49 L1 2
+ Removing shake constraints from C24 L1 2 -- H46 L1 2
+ Removing shake constraints from N27 L1 2 -- H50 L1 2
+ Removing shake constraints from C21 L1 2 -- H45 L1 2
+ Removing shake constraints from C20 L1 2 -- H42 L1 2
+ Removing shake constraints from C20 L1 2 -- H43 L1 2
+ Removing shake constraints from C20 L1 2 -- H44 L1 2
+ Removing shake constraints from C16 L1 2 -- H40 L1 2
+ Removing shake constraints from C16 L1 2 -- H41 L1 2
+ Removing shake constraints from N13 L1 2 -- H39 L1 2
+ Removing shake constraints from N9 L1 2 -- H38 L1 2
+ Removing shake constraints from N9 L1 2 -- H37 L1 2
+ Removing shake constraints from C7 L1 2 -- H36 L1 2
+ Removing shake constraints from C2 L1 2 -- H34 L1 2
+ Removing shake constraints from C2 L1 2 -- H35 L1 2
+ Removing shake constraints from C1 L1 2 -- H31 L1 2
+ Removing shake constraints from C1 L1 2 -- H32 L1 2
+ Removing shake constraints from C1 L1 2 -- H33 L1 2
+ Number of shake restraints removed: 46
+
+ Sum of charges for TI region 1 = 0.00001100
+ Forcing neutrality...
+
+
+ Sum of charges for TI region 2 = -0.00001000
+ Forcing neutrality...
+
+| Dynamic Memory, Types Used:
+| Reals 428736
+| Integers 234688
+
+| Nonbonded Pairs Initial Allocation: 999811
+
+| GPU memory information (estimate):
+| KB of GPU memory in use: 34113
+| KB of CPU memory in use: 8001
+
+--------------------------------------------------------------------------------
+ 4. RESULTS
+--------------------------------------------------------------------------------
+
+ ---------------------------------------------------
+ APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
+ using 5000.0 points per unit in tabled values
+ TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
+| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
+| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960
+ ---------------------------------------------------
+|---------------------------------------------------
+| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
+| with 50.0 points per unit in tabled values
+| Relative Error Limit not exceeded for r .gt. 2.47
+| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
+| with 50.0 points per unit in tabled values
+| Relative Error Limit not exceeded for r .gt. 2.89
+|---------------------------------------------------
+
+| TI region 1
+
+
+ NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 281.44 PRESS = 0.0
+ Etot = -16348.4045 EKtot = 3339.3904 EPtot = -19687.7949
+ BOND = 21.6589 ANGLE = 29.5066 DIHED = 25.9600
+ 1-4 NB = 15.6649 1-4 EEL = -667.7913 VDWAALS = 3103.0169
+ EELEC = -22215.8109 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61449.2170
+ Density = 0.9654
+ DV/DL = -60.8724
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 281.44 PRESS = 0.0
+ Etot = -16348.4045 EKtot = 3339.3904 EPtot = -19687.7949
+ BOND = 21.6589 ANGLE = 29.5066 DIHED = 25.9600
+ 1-4 NB = 15.6649 1-4 EEL = -667.7913 VDWAALS = 3103.0169
+ EELEC = -22215.8109 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61449.2170
+ Density = 0.9654
+ DV/DL = -60.8724
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 297.46 PRESS = 0.0
+ Etot = -15558.7740 EKtot = 3529.4932 EPtot = -19088.2672
+ BOND = 23.2051 ANGLE = 20.5396 DIHED = 18.5967
+ 1-4 NB = 14.1329 1-4 EEL = -660.4439 VDWAALS = 2770.7073
+ EELEC = -21275.0050 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61025.6895
+ Density = 0.9721
+ DV/DL = -58.1060
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 297.46 PRESS = 0.0
+ Etot = -15558.7740 EKtot = 3529.4932 EPtot = -19088.2672
+ BOND = 23.2051 ANGLE = 20.5396 DIHED = 18.5967
+ 1-4 NB = 14.1329 1-4 EEL = -660.4439 VDWAALS = 2770.7073
+ EELEC = -21275.0050 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61025.6895
+ Density = 0.9721
+ DV/DL = -58.1060
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 293.67 PRESS = 0.0
+ Etot = -15522.4697 EKtot = 3484.5786 EPtot = -19007.0483
+ BOND = 24.1744 ANGLE = 27.7227 DIHED = 24.2993
+ 1-4 NB = 17.1671 1-4 EEL = -664.6713 VDWAALS = 2780.2337
+ EELEC = -21215.9742 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60283.1552
+ Density = 0.9841
+ DV/DL = -57.4414
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 293.67 PRESS = 0.0
+ Etot = -15522.4697 EKtot = 3484.5786 EPtot = -19007.0483
+ BOND = 24.1744 ANGLE = 27.7227 DIHED = 24.2993
+ 1-4 NB = 17.1671 1-4 EEL = -664.6713 VDWAALS = 2780.2337
+ EELEC = -21215.9742 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60283.1552
+ Density = 0.9841
+ DV/DL = -57.4414
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 293.17 PRESS = 0.0
+ Etot = -15563.5254 EKtot = 3478.6118 EPtot = -19042.1372
+ BOND = 28.1605 ANGLE = 23.2165 DIHED = 22.3022
+ 1-4 NB = 17.1623 1-4 EEL = -662.5933 VDWAALS = 2751.7172
+ EELEC = -21222.1025 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.9303
+ Density = 0.9922
+ DV/DL = -57.3206
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 293.17 PRESS = 0.0
+ Etot = -15563.5254 EKtot = 3478.6118 EPtot = -19042.1372
+ BOND = 28.1605 ANGLE = 23.2165 DIHED = 22.3022
+ 1-4 NB = 17.1623 1-4 EEL = -662.5933 VDWAALS = 2751.7172
+ EELEC = -21222.1025 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.9303
+ Density = 0.9922
+ DV/DL = -57.3206
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 299.78 PRESS = 0.0
+ Etot = -15649.0402 EKtot = 3557.0884 EPtot = -19206.1286
+ BOND = 18.7306 ANGLE = 26.2727 DIHED = 20.4338
+ 1-4 NB = 19.6168 1-4 EEL = -671.2617 VDWAALS = 2851.4089
+ EELEC = -21471.3296 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59317.0494
+ Density = 1.0001
+ DV/DL = -57.7390
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 299.78 PRESS = 0.0
+ Etot = -15649.0402 EKtot = 3557.0884 EPtot = -19206.1286
+ BOND = 18.7306 ANGLE = 26.2727 DIHED = 20.4338
+ 1-4 NB = 19.6168 1-4 EEL = -671.2617 VDWAALS = 2851.4089
+ EELEC = -21471.3296 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59317.0494
+ Density = 1.0001
+ DV/DL = -57.7390
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 297.83 PRESS = 0.0
+ Etot = -15655.6014 EKtot = 3533.9612 EPtot = -19189.5626
+ BOND = 26.7580 ANGLE = 16.9801 DIHED = 21.8794
+ 1-4 NB = 18.6037 1-4 EEL = -667.4679 VDWAALS = 2900.0741
+ EELEC = -21506.3899 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59373.0713
+ Density = 0.9992
+ DV/DL = -55.3451
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 297.83 PRESS = 0.0
+ Etot = -15655.6014 EKtot = 3533.9612 EPtot = -19189.5626
+ BOND = 26.7580 ANGLE = 16.9801 DIHED = 21.8794
+ 1-4 NB = 18.6037 1-4 EEL = -667.4679 VDWAALS = 2900.0741
+ EELEC = -21506.3899 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59373.0713
+ Density = 0.9992
+ DV/DL = -55.3451
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 303.48 PRESS = 0.0
+ Etot = -15440.1022 EKtot = 3600.9111 EPtot = -19041.0133
+ BOND = 26.3872 ANGLE = 19.1081 DIHED = 25.8073
+ 1-4 NB = 15.3132 1-4 EEL = -664.9658 VDWAALS = 2798.9941
+ EELEC = -21261.6573 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60126.4303
+ Density = 0.9866
+ DV/DL = -59.1814
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 303.48 PRESS = 0.0
+ Etot = -15440.1022 EKtot = 3600.9111 EPtot = -19041.0133
+ BOND = 26.3872 ANGLE = 19.1081 DIHED = 25.8073
+ 1-4 NB = 15.3132 1-4 EEL = -664.9658 VDWAALS = 2798.9941
+ EELEC = -21261.6573 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60126.4303
+ Density = 0.9866
+ DV/DL = -59.1814
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 296.07 PRESS = 0.0
+ Etot = -15502.4467 EKtot = 3513.0698 EPtot = -19015.5166
+ BOND = 19.4120 ANGLE = 27.9586 DIHED = 25.3680
+ 1-4 NB = 15.4147 1-4 EEL = -668.3664 VDWAALS = 2798.1906
+ EELEC = -21233.4940 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60456.8358
+ Density = 0.9813
+ DV/DL = -58.5041
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 296.07 PRESS = 0.0
+ Etot = -15502.4467 EKtot = 3513.0698 EPtot = -19015.5166
+ BOND = 19.4120 ANGLE = 27.9586 DIHED = 25.3680
+ 1-4 NB = 15.4147 1-4 EEL = -668.3664 VDWAALS = 2798.1906
+ EELEC = -21233.4940 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60456.8358
+ Density = 0.9813
+ DV/DL = -58.5041
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 296.61 PRESS = 0.0
+ Etot = -15505.2004 EKtot = 3519.4539 EPtot = -19024.6542
+ BOND = 16.1059 ANGLE = 25.9799 DIHED = 16.5198
+ 1-4 NB = 16.3742 1-4 EEL = -664.0073 VDWAALS = 2859.1282
+ EELEC = -21294.7550 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.0545
+ Density = 0.9813
+ DV/DL = -62.0777
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 296.61 PRESS = 0.0
+ Etot = -15505.2004 EKtot = 3519.4539 EPtot = -19024.6542
+ BOND = 16.1059 ANGLE = 25.9799 DIHED = 16.5198
+ 1-4 NB = 16.3742 1-4 EEL = -664.0073 VDWAALS = 2859.1282
+ EELEC = -21294.7550 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.0545
+ Density = 0.9813
+ DV/DL = -62.0777
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 296.98 PRESS = 0.0
+ Etot = -15569.1682 EKtot = 3523.7944 EPtot = -19092.9627
+ BOND = 20.1738 ANGLE = 19.3496 DIHED = 23.5572
+ 1-4 NB = 16.0744 1-4 EEL = -667.3952 VDWAALS = 2861.8822
+ EELEC = -21366.6046 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59518.8350
+ Density = 0.9967
+ DV/DL = -60.4337
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 296.98 PRESS = 0.0
+ Etot = -15569.1682 EKtot = 3523.7944 EPtot = -19092.9627
+ BOND = 20.1738 ANGLE = 19.3496 DIHED = 23.5572
+ 1-4 NB = 16.0744 1-4 EEL = -667.3952 VDWAALS = 2861.8822
+ EELEC = -21366.6046 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59518.8350
+ Density = 0.9967
+ DV/DL = -60.4337
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 293.66 PRESS = 0.0
+ Etot = -15533.8972 EKtot = 3484.4573 EPtot = -19018.3545
+ BOND = 23.8239 ANGLE = 28.1957 DIHED = 16.5796
+ 1-4 NB = 16.8418 1-4 EEL = -665.3078 VDWAALS = 2737.3594
+ EELEC = -21175.8471 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59955.9827
+ Density = 0.9894
+ DV/DL = -57.3092
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 293.66 PRESS = 0.0
+ Etot = -15533.8972 EKtot = 3484.4573 EPtot = -19018.3545
+ BOND = 23.8239 ANGLE = 28.1957 DIHED = 16.5796
+ 1-4 NB = 16.8418 1-4 EEL = -665.3078 VDWAALS = 2737.3594
+ EELEC = -21175.8471 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59955.9827
+ Density = 0.9894
+ DV/DL = -57.3092
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 301.13 PRESS = 0.0
+ Etot = -15435.2448 EKtot = 3573.0840 EPtot = -19008.3287
+ BOND = 18.9702 ANGLE = 29.8466 DIHED = 13.9431
+ 1-4 NB = 15.1160 1-4 EEL = -664.3600 VDWAALS = 2737.1513
+ EELEC = -21158.9959 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.0060
+ Density = 0.9870
+ DV/DL = -59.8308
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 301.13 PRESS = 0.0
+ Etot = -15435.2448 EKtot = 3573.0840 EPtot = -19008.3287
+ BOND = 18.9702 ANGLE = 29.8466 DIHED = 13.9431
+ 1-4 NB = 15.1160 1-4 EEL = -664.3600 VDWAALS = 2737.1513
+ EELEC = -21158.9959 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.0060
+ Density = 0.9870
+ DV/DL = -59.8308
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 301.19 PRESS = 0.0
+ Etot = -15604.4053 EKtot = 3573.7649 EPtot = -19178.1702
+ BOND = 18.1677 ANGLE = 23.8356 DIHED = 17.0624
+ 1-4 NB = 14.7173 1-4 EEL = -663.1147 VDWAALS = 2960.0821
+ EELEC = -21548.9207 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59341.3741
+ Density = 0.9997
+ DV/DL = -63.2553
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 301.19 PRESS = 0.0
+ Etot = -15604.4053 EKtot = 3573.7649 EPtot = -19178.1702
+ BOND = 18.1677 ANGLE = 23.8356 DIHED = 17.0624
+ 1-4 NB = 14.7173 1-4 EEL = -663.1147 VDWAALS = 2960.0821
+ EELEC = -21548.9207 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59341.3741
+ Density = 0.9997
+ DV/DL = -63.2553
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 300.73 PRESS = 0.0
+ Etot = -15615.5459 EKtot = 3568.3340 EPtot = -19183.8799
+ BOND = 25.8611 ANGLE = 25.4135 DIHED = 20.5364
+ 1-4 NB = 14.8062 1-4 EEL = -664.6836 VDWAALS = 2911.4155
+ EELEC = -21517.2289 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59032.6914
+ Density = 1.0049
+ DV/DL = -60.9850
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 300.73 PRESS = 0.0
+ Etot = -15615.5459 EKtot = 3568.3340 EPtot = -19183.8799
+ BOND = 25.8611 ANGLE = 25.4135 DIHED = 20.5364
+ 1-4 NB = 14.8062 1-4 EEL = -664.6836 VDWAALS = 2911.4155
+ EELEC = -21517.2289 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59032.6914
+ Density = 1.0049
+ DV/DL = -60.9850
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 300.20 PRESS = 0.0
+ Etot = -15394.4474 EKtot = 3562.0757 EPtot = -18956.5230
+ BOND = 18.9709 ANGLE = 27.8257 DIHED = 23.7311
+ 1-4 NB = 14.3845 1-4 EEL = -655.7242 VDWAALS = 2776.3060
+ EELEC = -21162.0171 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59556.8099
+ Density = 0.9961
+ DV/DL = -61.5188
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 300.20 PRESS = 0.0
+ Etot = -15394.4474 EKtot = 3562.0757 EPtot = -18956.5230
+ BOND = 18.9709 ANGLE = 27.8257 DIHED = 23.7311
+ 1-4 NB = 14.3845 1-4 EEL = -655.7242 VDWAALS = 2776.3060
+ EELEC = -21162.0171 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59556.8099
+ Density = 0.9961
+ DV/DL = -61.5188
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 296.64 PRESS = 0.0
+ Etot = -15448.2840 EKtot = 3519.7495 EPtot = -18968.0335
+ BOND = 21.5855 ANGLE = 23.9379 DIHED = 19.4980
+ 1-4 NB = 15.4698 1-4 EEL = -663.9500 VDWAALS = 2811.5515
+ EELEC = -21196.1262 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59076.5198
+ Density = 1.0042
+ DV/DL = -64.0190
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 296.64 PRESS = 0.0
+ Etot = -15448.2840 EKtot = 3519.7495 EPtot = -18968.0335
+ BOND = 21.5855 ANGLE = 23.9379 DIHED = 19.4980
+ 1-4 NB = 15.4698 1-4 EEL = -663.9500 VDWAALS = 2811.5515
+ EELEC = -21196.1262 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59076.5198
+ Density = 1.0042
+ DV/DL = -64.0190
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 297.74 PRESS = 0.0
+ Etot = -15500.5206 EKtot = 3532.8179 EPtot = -19033.3385
+ BOND = 18.6898 ANGLE = 26.8628 DIHED = 19.0779
+ 1-4 NB = 13.0070 1-4 EEL = -659.0628 VDWAALS = 2773.0807
+ EELEC = -21224.9938 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59611.5651
+ Density = 0.9952
+ DV/DL = -54.1852
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 297.74 PRESS = 0.0
+ Etot = -15500.5206 EKtot = 3532.8179 EPtot = -19033.3385
+ BOND = 18.6898 ANGLE = 26.8628 DIHED = 19.0779
+ 1-4 NB = 13.0070 1-4 EEL = -659.0628 VDWAALS = 2773.0807
+ EELEC = -21224.9938 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59611.5651
+ Density = 0.9952
+ DV/DL = -54.1852
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 295.26 PRESS = 0.0
+ Etot = -15521.7805 EKtot = 3503.3667 EPtot = -19025.1472
+ BOND = 27.8115 ANGLE = 21.5135 DIHED = 26.7985
+ 1-4 NB = 18.2841 1-4 EEL = -673.4386 VDWAALS = 2722.4611
+ EELEC = -21168.5772 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60294.0305
+ Density = 0.9839
+ DV/DL = -58.3111
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 295.26 PRESS = 0.0
+ Etot = -15521.7805 EKtot = 3503.3667 EPtot = -19025.1472
+ BOND = 27.8115 ANGLE = 21.5135 DIHED = 26.7985
+ 1-4 NB = 18.2841 1-4 EEL = -673.4386 VDWAALS = 2722.4611
+ EELEC = -21168.5772 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60294.0305
+ Density = 0.9839
+ DV/DL = -58.3111
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 294.50 PRESS = 0.0
+ Etot = -15457.4245 EKtot = 3494.3523 EPtot = -18951.7768
+ BOND = 21.4523 ANGLE = 28.9195 DIHED = 14.2716
+ 1-4 NB = 14.0391 1-4 EEL = -654.4924 VDWAALS = 2805.3142
+ EELEC = -21181.2812 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.6977
+ Density = 0.9854
+ DV/DL = -60.3873
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 294.50 PRESS = 0.0
+ Etot = -15457.4245 EKtot = 3494.3523 EPtot = -18951.7768
+ BOND = 21.4523 ANGLE = 28.9195 DIHED = 14.2716
+ 1-4 NB = 14.0391 1-4 EEL = -654.4924 VDWAALS = 2805.3142
+ EELEC = -21181.2812 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.6977
+ Density = 0.9854
+ DV/DL = -60.3873
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 297.97 PRESS = 0.0
+ Etot = -15488.8457 EKtot = 3535.5374 EPtot = -19024.3830
+ BOND = 22.1019 ANGLE = 22.5142 DIHED = 26.4395
+ 1-4 NB = 14.2420 1-4 EEL = -661.1343 VDWAALS = 2760.1602
+ EELEC = -21208.7065 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59755.8598
+ Density = 0.9928
+ DV/DL = -59.1147
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 297.97 PRESS = 0.0
+ Etot = -15488.8457 EKtot = 3535.5374 EPtot = -19024.3830
+ BOND = 22.1019 ANGLE = 22.5142 DIHED = 26.4395
+ 1-4 NB = 14.2420 1-4 EEL = -661.1343 VDWAALS = 2760.1602
+ EELEC = -21208.7065 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59755.8598
+ Density = 0.9928
+ DV/DL = -59.1147
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 296.32 PRESS = 0.0
+ Etot = -15534.9999 EKtot = 3516.0042 EPtot = -19051.0040
+ BOND = 23.1802 ANGLE = 21.1851 DIHED = 28.0711
+ 1-4 NB = 14.4905 1-4 EEL = -662.1423 VDWAALS = 2858.0725
+ EELEC = -21333.8610 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59572.7617
+ Density = 0.9958
+ DV/DL = -62.6848
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 296.32 PRESS = 0.0
+ Etot = -15534.9999 EKtot = 3516.0042 EPtot = -19051.0040
+ BOND = 23.1802 ANGLE = 21.1851 DIHED = 28.0711
+ 1-4 NB = 14.4905 1-4 EEL = -662.1423 VDWAALS = 2858.0725
+ EELEC = -21333.8610 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59572.7617
+ Density = 0.9958
+ DV/DL = -62.6848
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 297.79 PRESS = 0.0
+ Etot = -15478.1867 EKtot = 3533.4663 EPtot = -19011.6530
+ BOND = 25.7763 ANGLE = 21.9483 DIHED = 25.7335
+ 1-4 NB = 15.1193 1-4 EEL = -663.7917 VDWAALS = 2720.3672
+ EELEC = -21156.8057 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60603.7901
+ Density = 0.9789
+ DV/DL = -53.3755
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 297.79 PRESS = 0.0
+ Etot = -15478.1867 EKtot = 3533.4663 EPtot = -19011.6530
+ BOND = 25.7763 ANGLE = 21.9483 DIHED = 25.7335
+ 1-4 NB = 15.1193 1-4 EEL = -663.7917 VDWAALS = 2720.3672
+ EELEC = -21156.8057 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60603.7901
+ Density = 0.9789
+ DV/DL = -53.3755
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 299.51 PRESS = 0.0
+ Etot = -15499.3678 EKtot = 3553.8938 EPtot = -19053.2616
+ BOND = 19.1542 ANGLE = 22.8800 DIHED = 24.4013
+ 1-4 NB = 15.6956 1-4 EEL = -664.6564 VDWAALS = 2817.2281
+ EELEC = -21287.9644 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60707.4133
+ Density = 0.9772
+ DV/DL = -53.8694
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 299.51 PRESS = 0.0
+ Etot = -15499.3678 EKtot = 3553.8938 EPtot = -19053.2616
+ BOND = 19.1542 ANGLE = 22.8800 DIHED = 24.4013
+ 1-4 NB = 15.6956 1-4 EEL = -664.6564 VDWAALS = 2817.2281
+ EELEC = -21287.9644 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60707.4133
+ Density = 0.9772
+ DV/DL = -53.8694
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 294.95 PRESS = 0.0
+ Etot = -15637.6522 EKtot = 3499.7363 EPtot = -19137.3885
+ BOND = 18.5827 ANGLE = 24.1800 DIHED = 18.3963
+ 1-4 NB = 15.9053 1-4 EEL = -654.9101 VDWAALS = 2872.7744
+ EELEC = -21432.3172 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.1858
+ Density = 0.9888
+ DV/DL = -61.5650
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 294.95 PRESS = 0.0
+ Etot = -15637.6522 EKtot = 3499.7363 EPtot = -19137.3885
+ BOND = 18.5827 ANGLE = 24.1800 DIHED = 18.3963
+ 1-4 NB = 15.9053 1-4 EEL = -654.9101 VDWAALS = 2872.7744
+ EELEC = -21432.3172 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.1858
+ Density = 0.9888
+ DV/DL = -61.5650
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 297.82 PRESS = 0.0
+ Etot = -15511.9248 EKtot = 3533.8130 EPtot = -19045.7378
+ BOND = 31.1066 ANGLE = 30.5443 DIHED = 19.4471
+ 1-4 NB = 16.2811 1-4 EEL = -666.4313 VDWAALS = 2777.6214
+ EELEC = -21254.3070 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60143.9521
+ Density = 0.9864
+ DV/DL = -57.6908
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 297.82 PRESS = 0.0
+ Etot = -15511.9248 EKtot = 3533.8130 EPtot = -19045.7378
+ BOND = 31.1066 ANGLE = 30.5443 DIHED = 19.4471
+ 1-4 NB = 16.2811 1-4 EEL = -666.4313 VDWAALS = 2777.6214
+ EELEC = -21254.3070 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60143.9521
+ Density = 0.9864
+ DV/DL = -57.6908
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 295.73 PRESS = 0.0
+ Etot = -15563.5521 EKtot = 3508.9370 EPtot = -19072.4891
+ BOND = 16.0001 ANGLE = 22.7907 DIHED = 21.5362
+ 1-4 NB = 15.3592 1-4 EEL = -671.5553 VDWAALS = 2797.6537
+ EELEC = -21274.2738 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.9966
+ Density = 0.9855
+ DV/DL = -62.5870
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 295.73 PRESS = 0.0
+ Etot = -15563.5521 EKtot = 3508.9370 EPtot = -19072.4891
+ BOND = 16.0001 ANGLE = 22.7907 DIHED = 21.5362
+ 1-4 NB = 15.3592 1-4 EEL = -671.5553 VDWAALS = 2797.6537
+ EELEC = -21274.2738 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.9966
+ Density = 0.9855
+ DV/DL = -62.5870
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 297.93 PRESS = 0.0
+ Etot = -15517.3427 EKtot = 3535.1216 EPtot = -19052.4643
+ BOND = 16.4387 ANGLE = 31.7066 DIHED = 19.6260
+ 1-4 NB = 15.8952 1-4 EEL = -662.8031 VDWAALS = 2796.1827
+ EELEC = -21269.5103 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60046.9463
+ Density = 0.9880
+ DV/DL = -57.4808
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 297.93 PRESS = 0.0
+ Etot = -15517.3427 EKtot = 3535.1216 EPtot = -19052.4643
+ BOND = 16.4387 ANGLE = 31.7066 DIHED = 19.6260
+ 1-4 NB = 15.8952 1-4 EEL = -662.8031 VDWAALS = 2796.1827
+ EELEC = -21269.5103 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60046.9463
+ Density = 0.9880
+ DV/DL = -57.4808
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 296.95 PRESS = 0.0
+ Etot = -15573.2313 EKtot = 3523.4302 EPtot = -19096.6615
+ BOND = 23.7188 ANGLE = 19.6858 DIHED = 20.4892
+ 1-4 NB = 15.0440 1-4 EEL = -660.2786 VDWAALS = 2883.0659
+ EELEC = -21398.3866 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.2805
+ Density = 0.9905
+ DV/DL = -61.2284
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 296.95 PRESS = 0.0
+ Etot = -15573.2313 EKtot = 3523.4302 EPtot = -19096.6615
+ BOND = 23.7188 ANGLE = 19.6858 DIHED = 20.4892
+ 1-4 NB = 15.0440 1-4 EEL = -660.2786 VDWAALS = 2883.0659
+ EELEC = -21398.3866 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.2805
+ Density = 0.9905
+ DV/DL = -61.2284
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 295.93 PRESS = 0.0
+ Etot = -15575.4962 EKtot = 3511.3245 EPtot = -19086.8207
+ BOND = 22.3879 ANGLE = 23.7262 DIHED = 18.7965
+ 1-4 NB = 13.4116 1-4 EEL = -661.7733 VDWAALS = 2756.3778
+ EELEC = -21259.7474 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59968.4749
+ Density = 0.9892
+ DV/DL = -56.7392
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 295.93 PRESS = 0.0
+ Etot = -15575.4962 EKtot = 3511.3245 EPtot = -19086.8207
+ BOND = 22.3879 ANGLE = 23.7262 DIHED = 18.7965
+ 1-4 NB = 13.4116 1-4 EEL = -661.7733 VDWAALS = 2756.3778
+ EELEC = -21259.7474 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59968.4749
+ Density = 0.9892
+ DV/DL = -56.7392
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 293.99 PRESS = 0.0
+ Etot = -15607.2918 EKtot = 3488.3228 EPtot = -19095.6146
+ BOND = 26.8153 ANGLE = 23.9247 DIHED = 20.5662
+ 1-4 NB = 14.7816 1-4 EEL = -661.3965 VDWAALS = 2796.5047
+ EELEC = -21316.8106 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59769.1971
+ Density = 0.9925
+ DV/DL = -59.9767
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 293.99 PRESS = 0.0
+ Etot = -15607.2918 EKtot = 3488.3228 EPtot = -19095.6146
+ BOND = 26.8153 ANGLE = 23.9247 DIHED = 20.5662
+ 1-4 NB = 14.7816 1-4 EEL = -661.3965 VDWAALS = 2796.5047
+ EELEC = -21316.8106 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59769.1971
+ Density = 0.9925
+ DV/DL = -59.9767
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 296.91 PRESS = 0.0
+ Etot = -15596.5717 EKtot = 3523.0474 EPtot = -19119.6190
+ BOND = 21.9520 ANGLE = 28.7896 DIHED = 22.9059
+ 1-4 NB = 17.8946 1-4 EEL = -666.9760 VDWAALS = 2784.0352
+ EELEC = -21328.2203 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59400.0300
+ Density = 0.9987
+ DV/DL = -56.4705
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 296.91 PRESS = 0.0
+ Etot = -15596.5717 EKtot = 3523.0474 EPtot = -19119.6190
+ BOND = 21.9520 ANGLE = 28.7896 DIHED = 22.9059
+ 1-4 NB = 17.8946 1-4 EEL = -666.9760 VDWAALS = 2784.0352
+ EELEC = -21328.2203 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59400.0300
+ Density = 0.9987
+ DV/DL = -56.4705
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 301.52 PRESS = 0.0
+ Etot = -15389.6259 EKtot = 3577.7346 EPtot = -18967.3605
+ BOND = 22.2088 ANGLE = 23.9535 DIHED = 23.7056
+ 1-4 NB = 14.6398 1-4 EEL = -662.3538 VDWAALS = 2783.6234
+ EELEC = -21173.1379 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59640.8063
+ Density = 0.9947
+ DV/DL = -61.0472
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 301.52 PRESS = 0.0
+ Etot = -15389.6259 EKtot = 3577.7346 EPtot = -18967.3605
+ BOND = 22.2088 ANGLE = 23.9535 DIHED = 23.7056
+ 1-4 NB = 14.6398 1-4 EEL = -662.3538 VDWAALS = 2783.6234
+ EELEC = -21173.1379 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59640.8063
+ Density = 0.9947
+ DV/DL = -61.0472
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 302.46 PRESS = 0.0
+ Etot = -15589.9425 EKtot = 3588.8123 EPtot = -19178.7547
+ BOND = 22.0316 ANGLE = 24.4119 DIHED = 30.0953
+ 1-4 NB = 15.9419 1-4 EEL = -668.3964 VDWAALS = 2854.0531
+ EELEC = -21456.8921 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59379.5808
+ Density = 0.9991
+ DV/DL = -53.2625
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 302.46 PRESS = 0.0
+ Etot = -15589.9425 EKtot = 3588.8123 EPtot = -19178.7547
+ BOND = 22.0316 ANGLE = 24.4119 DIHED = 30.0953
+ 1-4 NB = 15.9419 1-4 EEL = -668.3964 VDWAALS = 2854.0531
+ EELEC = -21456.8921 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59379.5808
+ Density = 0.9991
+ DV/DL = -53.2625
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 294.45 PRESS = 0.0
+ Etot = -15656.8546 EKtot = 3493.8105 EPtot = -19150.6652
+ BOND = 21.6997 ANGLE = 21.0459 DIHED = 22.1669
+ 1-4 NB = 16.9134 1-4 EEL = -671.2595 VDWAALS = 2829.7281
+ EELEC = -21390.9597 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59448.9816
+ Density = 0.9979
+ DV/DL = -57.9270
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 294.45 PRESS = 0.0
+ Etot = -15656.8546 EKtot = 3493.8105 EPtot = -19150.6652
+ BOND = 21.6997 ANGLE = 21.0459 DIHED = 22.1669
+ 1-4 NB = 16.9134 1-4 EEL = -671.2595 VDWAALS = 2829.7281
+ EELEC = -21390.9597 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59448.9816
+ Density = 0.9979
+ DV/DL = -57.9270
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 295.18 PRESS = 0.0
+ Etot = -15495.1656 EKtot = 3502.4717 EPtot = -18997.6373
+ BOND = 18.1424 ANGLE = 27.2858 DIHED = 21.2384
+ 1-4 NB = 18.6072 1-4 EEL = -664.0046 VDWAALS = 2790.1081
+ EELEC = -21209.0145 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59693.3543
+ Density = 0.9938
+ DV/DL = -61.5913
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 295.18 PRESS = 0.0
+ Etot = -15495.1656 EKtot = 3502.4717 EPtot = -18997.6373
+ BOND = 18.1424 ANGLE = 27.2858 DIHED = 21.2384
+ 1-4 NB = 18.6072 1-4 EEL = -664.0046 VDWAALS = 2790.1081
+ EELEC = -21209.0145 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59693.3543
+ Density = 0.9938
+ DV/DL = -61.5913
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 296.53 PRESS = 0.0
+ Etot = -15493.7375 EKtot = 3518.4773 EPtot = -19012.2147
+ BOND = 22.6351 ANGLE = 27.1130 DIHED = 15.6352
+ 1-4 NB = 14.6683 1-4 EEL = -666.7803 VDWAALS = 2686.8219
+ EELEC = -21112.3079 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59796.1117
+ Density = 0.9921
+ DV/DL = -60.4084
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 296.53 PRESS = 0.0
+ Etot = -15493.7372 EKtot = 3518.4775 EPtot = -19012.2147
+ BOND = 22.6351 ANGLE = 27.1130 DIHED = 15.6352
+ 1-4 NB = 14.6683 1-4 EEL = -666.7803 VDWAALS = 2686.8219
+ EELEC = -21112.3079 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59796.1117
+ Density = 0.9921
+ DV/DL = -60.4084
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 293.01 PRESS = 0.0
+ Etot = -15563.4914 EKtot = 3476.7092 EPtot = -19040.2006
+ BOND = 26.4805 ANGLE = 26.2171 DIHED = 16.7301
+ 1-4 NB = 15.4459 1-4 EEL = -658.7804 VDWAALS = 2870.6653
+ EELEC = -21336.9592 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60128.5412
+ Density = 0.9866
+ DV/DL = -60.3307
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 293.01 PRESS = 0.0
+ Etot = -15563.4914 EKtot = 3476.7092 EPtot = -19040.2006
+ BOND = 26.4805 ANGLE = 26.2171 DIHED = 16.7301
+ 1-4 NB = 15.4459 1-4 EEL = -658.7804 VDWAALS = 2870.6653
+ EELEC = -21336.9592 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60128.5412
+ Density = 0.9866
+ DV/DL = -60.3307
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 304.49 PRESS = 0.0
+ Etot = -15402.7387 EKtot = 3612.9087 EPtot = -19015.6474
+ BOND = 23.5962 ANGLE = 21.7382 DIHED = 17.2001
+ 1-4 NB = 12.1322 1-4 EEL = -657.4716 VDWAALS = 2878.4517
+ EELEC = -21311.2941 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.4992
+ Density = 0.9847
+ DV/DL = -59.5814
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 304.49 PRESS = 0.0
+ Etot = -15402.7387 EKtot = 3612.9087 EPtot = -19015.6474
+ BOND = 23.5962 ANGLE = 21.7382 DIHED = 17.2001
+ 1-4 NB = 12.1322 1-4 EEL = -657.4716 VDWAALS = 2878.4517
+ EELEC = -21311.2941 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.4992
+ Density = 0.9847
+ DV/DL = -59.5814
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 294.96 PRESS = 0.0
+ Etot = -15457.7526 EKtot = 3499.9114 EPtot = -18957.6640
+ BOND = 16.4837 ANGLE = 25.7742 DIHED = 21.6306
+ 1-4 NB = 15.9433 1-4 EEL = -671.4705 VDWAALS = 2749.2454
+ EELEC = -21115.2707 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.1228
+ Density = 0.9921
+ DV/DL = -58.6116
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 294.96 PRESS = 0.0
+ Etot = -15457.7526 EKtot = 3499.9114 EPtot = -18957.6640
+ BOND = 16.4837 ANGLE = 25.7742 DIHED = 21.6306
+ 1-4 NB = 15.9433 1-4 EEL = -671.4705 VDWAALS = 2749.2454
+ EELEC = -21115.2707 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.1228
+ Density = 0.9921
+ DV/DL = -58.6116
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 301.03 PRESS = 0.0
+ Etot = -15473.3763 EKtot = 3571.8564 EPtot = -19045.2327
+ BOND = 22.5433 ANGLE = 20.9307 DIHED = 22.4146
+ 1-4 NB = 16.3203 1-4 EEL = -666.5664 VDWAALS = 2830.8704
+ EELEC = -21291.7455 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.0692
+ Density = 0.9959
+ DV/DL = -60.8811
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 301.03 PRESS = 0.0
+ Etot = -15473.3763 EKtot = 3571.8564 EPtot = -19045.2327
+ BOND = 22.5433 ANGLE = 20.9307 DIHED = 22.4146
+ 1-4 NB = 16.3203 1-4 EEL = -666.5664 VDWAALS = 2830.8704
+ EELEC = -21291.7455 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.0692
+ Density = 0.9959
+ DV/DL = -60.8811
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 298.87 PRESS = 0.0
+ Etot = -15430.3713 EKtot = 3546.2732 EPtot = -18976.6445
+ BOND = 19.8582 ANGLE = 17.6799 DIHED = 24.0185
+ 1-4 NB = 19.4966 1-4 EEL = -668.5174 VDWAALS = 2845.3608
+ EELEC = -21234.5412 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59558.3479
+ Density = 0.9961
+ DV/DL = -64.6245
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 298.87 PRESS = 0.0
+ Etot = -15430.3711 EKtot = 3546.2734 EPtot = -18976.6445
+ BOND = 19.8582 ANGLE = 17.6799 DIHED = 24.0185
+ 1-4 NB = 19.4966 1-4 EEL = -668.5174 VDWAALS = 2845.3608
+ EELEC = -21234.5412 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59558.3479
+ Density = 0.9961
+ DV/DL = -64.6245
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 299.36 PRESS = 0.0
+ Etot = -15511.6514 EKtot = 3552.0518 EPtot = -19063.7031
+ BOND = 20.9674 ANGLE = 23.9973 DIHED = 17.5564
+ 1-4 NB = 16.1219 1-4 EEL = -664.8309 VDWAALS = 2740.1339
+ EELEC = -21217.6493 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59817.7166
+ Density = 0.9917
+ DV/DL = -63.9546
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 299.36 PRESS = 0.0
+ Etot = -15511.6514 EKtot = 3552.0518 EPtot = -19063.7031
+ BOND = 20.9674 ANGLE = 23.9973 DIHED = 17.5564
+ 1-4 NB = 16.1219 1-4 EEL = -664.8309 VDWAALS = 2740.1339
+ EELEC = -21217.6493 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59817.7166
+ Density = 0.9917
+ DV/DL = -63.9546
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 297.70 PRESS = 0.0
+ Etot = -15572.5935 EKtot = 3532.3679 EPtot = -19104.9614
+ BOND = 16.5347 ANGLE = 26.6481 DIHED = 18.0181
+ 1-4 NB = 15.6187 1-4 EEL = -662.6871 VDWAALS = 2896.1894
+ EELEC = -21415.2832 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.4754
+ Density = 0.9892
+ DV/DL = -56.5110
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 297.70 PRESS = 0.0
+ Etot = -15572.5935 EKtot = 3532.3679 EPtot = -19104.9614
+ BOND = 16.5347 ANGLE = 26.6481 DIHED = 18.0181
+ 1-4 NB = 15.6187 1-4 EEL = -662.6871 VDWAALS = 2896.1894
+ EELEC = -21415.2832 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.4754
+ Density = 0.9892
+ DV/DL = -56.5110
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 293.98 PRESS = 0.0
+ Etot = -15649.9505 EKtot = 3488.1848 EPtot = -19138.1353
+ BOND = 23.4821 ANGLE = 19.0690 DIHED = 20.0197
+ 1-4 NB = 15.4238 1-4 EEL = -667.4737 VDWAALS = 2854.8391
+ EELEC = -21403.4954 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59276.1795
+ Density = 1.0008
+ DV/DL = -57.9727
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 293.98 PRESS = 0.0
+ Etot = -15649.9505 EKtot = 3488.1848 EPtot = -19138.1353
+ BOND = 23.4821 ANGLE = 19.0690 DIHED = 20.0197
+ 1-4 NB = 15.4238 1-4 EEL = -667.4737 VDWAALS = 2854.8391
+ EELEC = -21403.4954 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59276.1795
+ Density = 1.0008
+ DV/DL = -57.9727
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 295.96 PRESS = 0.0
+ Etot = -15636.5507 EKtot = 3511.7612 EPtot = -19148.3119
+ BOND = 31.3084 ANGLE = 20.8572 DIHED = 16.8671
+ 1-4 NB = 16.3668 1-4 EEL = -664.1738 VDWAALS = 2846.6854
+ EELEC = -21416.2232 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.3647
+ Density = 0.9904
+ DV/DL = -67.7658
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 295.96 PRESS = 0.0
+ Etot = -15636.5507 EKtot = 3511.7612 EPtot = -19148.3119
+ BOND = 31.3084 ANGLE = 20.8572 DIHED = 16.8671
+ 1-4 NB = 16.3668 1-4 EEL = -664.1738 VDWAALS = 2846.6854
+ EELEC = -21416.2232 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.3647
+ Density = 0.9904
+ DV/DL = -67.7658
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 294.37 PRESS = 0.0
+ Etot = -15599.6299 EKtot = 3492.8313 EPtot = -19092.4612
+ BOND = 18.3241 ANGLE = 29.3671 DIHED = 19.1816
+ 1-4 NB = 16.7282 1-4 EEL = -662.7116 VDWAALS = 2763.1521
+ EELEC = -21276.5026 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60118.8996
+ Density = 0.9868
+ DV/DL = -53.5679
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 294.37 PRESS = 0.0
+ Etot = -15599.6299 EKtot = 3492.8313 EPtot = -19092.4612
+ BOND = 18.3241 ANGLE = 29.3671 DIHED = 19.1816
+ 1-4 NB = 16.7282 1-4 EEL = -662.7116 VDWAALS = 2763.1521
+ EELEC = -21276.5026 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60118.8996
+ Density = 0.9868
+ DV/DL = -53.5679
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 297.38 PRESS = 0.0
+ Etot = -15530.6965 EKtot = 3528.6052 EPtot = -19059.3017
+ BOND = 24.9697 ANGLE = 29.3876 DIHED = 25.5241
+ 1-4 NB = 15.8023 1-4 EEL = -659.0552 VDWAALS = 2854.9156
+ EELEC = -21350.8457 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.7453
+ Density = 0.9880
+ DV/DL = -57.3503
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 297.38 PRESS = 0.0
+ Etot = -15530.6965 EKtot = 3528.6052 EPtot = -19059.3017
+ BOND = 24.9697 ANGLE = 29.3876 DIHED = 25.5241
+ 1-4 NB = 15.8023 1-4 EEL = -659.0552 VDWAALS = 2854.9156
+ EELEC = -21350.8457 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60043.7453
+ Density = 0.9880
+ DV/DL = -57.3503
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 296.45 PRESS = 0.0
+ Etot = -15663.2667 EKtot = 3517.5662 EPtot = -19180.8328
+ BOND = 28.0526 ANGLE = 24.3624 DIHED = 26.2236
+ 1-4 NB = 14.1531 1-4 EEL = -661.9446 VDWAALS = 2881.2545
+ EELEC = -21492.9344 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59676.0214
+ Density = 0.9941
+ DV/DL = -58.6564
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 296.45 PRESS = 0.0
+ Etot = -15663.2667 EKtot = 3517.5662 EPtot = -19180.8328
+ BOND = 28.0526 ANGLE = 24.3624 DIHED = 26.2236
+ 1-4 NB = 14.1531 1-4 EEL = -661.9446 VDWAALS = 2881.2545
+ EELEC = -21492.9344 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59676.0214
+ Density = 0.9941
+ DV/DL = -58.6564
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 300.32 PRESS = 0.0
+ Etot = -15534.1393 EKtot = 3563.4678 EPtot = -19097.6071
+ BOND = 21.0800 ANGLE = 24.9454 DIHED = 20.6622
+ 1-4 NB = 15.9991 1-4 EEL = -662.6329 VDWAALS = 2867.8027
+ EELEC = -21385.4636 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.1356
+ Density = 0.9905
+ DV/DL = -64.6254
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 300.32 PRESS = 0.0
+ Etot = -15534.1393 EKtot = 3563.4678 EPtot = -19097.6071
+ BOND = 21.0800 ANGLE = 24.9454 DIHED = 20.6622
+ 1-4 NB = 15.9991 1-4 EEL = -662.6329 VDWAALS = 2867.8027
+ EELEC = -21385.4636 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.1356
+ Density = 0.9905
+ DV/DL = -64.6254
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 305.01 PRESS = 0.0
+ Etot = -15472.1550 EKtot = 3619.0559 EPtot = -19091.2109
+ BOND = 21.2605 ANGLE = 26.5118 DIHED = 19.8564
+ 1-4 NB = 15.3365 1-4 EEL = -667.2625 VDWAALS = 2652.1942
+ EELEC = -21159.1078 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.0877
+ Density = 0.9869
+ DV/DL = -58.4284
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 305.01 PRESS = 0.0
+ Etot = -15472.1550 EKtot = 3619.0559 EPtot = -19091.2109
+ BOND = 21.2605 ANGLE = 26.5118 DIHED = 19.8564
+ 1-4 NB = 15.3365 1-4 EEL = -667.2625 VDWAALS = 2652.1942
+ EELEC = -21159.1078 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60108.0877
+ Density = 0.9869
+ DV/DL = -58.4284
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 296.36 PRESS = 0.0
+ Etot = -15578.6999 EKtot = 3516.4100 EPtot = -19095.1100
+ BOND = 21.8164 ANGLE = 24.5540 DIHED = 21.3103
+ 1-4 NB = 15.5496 1-4 EEL = -665.2145 VDWAALS = 2805.8501
+ EELEC = -21318.9760 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59941.1532
+ Density = 0.9898
+ DV/DL = -59.1121
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.10 PRESS = 0.0
+ Etot = 395.6903 EKtot = 119.8387 EPtot = 286.3479
+ BOND = 4.2381 ANGLE = 3.9900 DIHED = 3.5556
+ 1-4 NB = 1.4664 1-4 EEL = 4.3098 VDWAALS = 142.7114
+ EELEC = 415.6843 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 461.2757
+ Density = 0.0076
+ DV/DL = 3.7573
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 296.36 PRESS = 0.0
+ Etot = -15578.6999 EKtot = 3516.4100 EPtot = -19095.1100
+ BOND = 21.8164 ANGLE = 24.5540 DIHED = 21.3103
+ 1-4 NB = 15.5496 1-4 EEL = -665.2145 VDWAALS = 2805.8501
+ EELEC = -21318.9760 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59941.1532
+ Density = 0.9898
+ DV/DL = -59.1121
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.10 PRESS = 0.0
+ Etot = 395.6903 EKtot = 119.8387 EPtot = 286.3479
+ BOND = 4.2381 ANGLE = 3.9900 DIHED = 3.5556
+ 1-4 NB = 1.4664 1-4 EEL = 4.3098 VDWAALS = 142.7114
+ EELEC = 415.6843 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 461.2757
+ Density = 0.0076
+ DV/DL = 3.7573
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.10 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -58.5216
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -58.5216
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 296.14 PRESS = 0.0
+ Etot = -15534.8120 EKtot = 3513.8086 EPtot = -19048.6206
+ BOND = 18.5029 ANGLE = 19.7876 DIHED = 20.9530
+ 1-4 NB = 18.7583 1-4 EEL = -667.2686 VDWAALS = 2879.6507
+ EELEC = -21339.0046 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.0338
+ Density = 0.9869
+ DV/DL = -56.9737
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 296.14 PRESS = 0.0
+ Etot = -15534.8120 EKtot = 3513.8086 EPtot = -19048.6206
+ BOND = 18.5029 ANGLE = 19.7876 DIHED = 20.9530
+ 1-4 NB = 18.7583 1-4 EEL = -667.2686 VDWAALS = 2879.6507
+ EELEC = -21339.0046 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60113.0338
+ Density = 0.9869
+ DV/DL = -56.9737
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 299.32 PRESS = 0.0
+ Etot = -15468.9467 EKtot = 3551.5933 EPtot = -19020.5399
+ BOND = 17.7366 ANGLE = 29.9790 DIHED = 25.1073
+ 1-4 NB = 15.5312 1-4 EEL = -662.5678 VDWAALS = 2766.9635
+ EELEC = -21213.2896 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59706.8804
+ Density = 0.9936
+ DV/DL = -62.3475
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 299.32 PRESS = 0.0
+ Etot = -15468.9467 EKtot = 3551.5933 EPtot = -19020.5399
+ BOND = 17.7366 ANGLE = 29.9790 DIHED = 25.1073
+ 1-4 NB = 15.5312 1-4 EEL = -662.5678 VDWAALS = 2766.9635
+ EELEC = -21213.2896 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59706.8804
+ Density = 0.9936
+ DV/DL = -62.3475
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 302.53 PRESS = 0.0
+ Etot = -15439.6149 EKtot = 3589.6953 EPtot = -19029.3102
+ BOND = 25.4231 ANGLE = 26.3041 DIHED = 31.6226
+ 1-4 NB = 13.9811 1-4 EEL = -665.8484 VDWAALS = 2886.6371
+ EELEC = -21347.4298 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.6653
+ Density = 0.9885
+ DV/DL = -56.9225
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 302.53 PRESS = 0.0
+ Etot = -15439.6149 EKtot = 3589.6953 EPtot = -19029.3102
+ BOND = 25.4231 ANGLE = 26.3041 DIHED = 31.6226
+ 1-4 NB = 13.9811 1-4 EEL = -665.8484 VDWAALS = 2886.6371
+ EELEC = -21347.4298 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60015.6653
+ Density = 0.9885
+ DV/DL = -56.9225
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 292.98 PRESS = 0.0
+ Etot = -15697.0982 EKtot = 3476.3286 EPtot = -19173.4268
+ BOND = 18.5487 ANGLE = 18.9601 DIHED = 25.9665
+ 1-4 NB = 16.0587 1-4 EEL = -661.9091 VDWAALS = 2872.6452
+ EELEC = -21463.6969 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59354.3314
+ Density = 0.9995
+ DV/DL = -58.7037
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 292.98 PRESS = 0.0
+ Etot = -15697.0982 EKtot = 3476.3286 EPtot = -19173.4268
+ BOND = 18.5487 ANGLE = 18.9601 DIHED = 25.9665
+ 1-4 NB = 16.0587 1-4 EEL = -661.9091 VDWAALS = 2872.6452
+ EELEC = -21463.6969 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59354.3314
+ Density = 0.9995
+ DV/DL = -58.7037
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 298.32 PRESS = 0.0
+ Etot = -15522.7512 EKtot = 3539.6851 EPtot = -19062.4363
+ BOND = 22.6818 ANGLE = 15.7464 DIHED = 19.7461
+ 1-4 NB = 15.8293 1-4 EEL = -669.5109 VDWAALS = 2799.8677
+ EELEC = -21266.7968 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.6854
+ Density = 0.9878
+ DV/DL = -55.5320
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 298.32 PRESS = 0.0
+ Etot = -15522.7512 EKtot = 3539.6851 EPtot = -19062.4363
+ BOND = 22.6818 ANGLE = 15.7464 DIHED = 19.7461
+ 1-4 NB = 15.8293 1-4 EEL = -669.5109 VDWAALS = 2799.8677
+ EELEC = -21266.7968 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.6854
+ Density = 0.9878
+ DV/DL = -55.5320
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 298.51 PRESS = 0.0
+ Etot = -15451.7324 EKtot = 3541.9934 EPtot = -18993.7259
+ BOND = 22.1853 ANGLE = 21.9171 DIHED = 24.4652
+ 1-4 NB = 16.5798 1-4 EEL = -666.1595 VDWAALS = 2678.2722
+ EELEC = -21090.9859 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59635.5510
+ Density = 0.9948
+ DV/DL = -55.4603
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 298.51 PRESS = 0.0
+ Etot = -15451.7324 EKtot = 3541.9934 EPtot = -18993.7259
+ BOND = 22.1853 ANGLE = 21.9171 DIHED = 24.4652
+ 1-4 NB = 16.5798 1-4 EEL = -666.1595 VDWAALS = 2678.2722
+ EELEC = -21090.9859 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59635.5510
+ Density = 0.9948
+ DV/DL = -55.4603
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 299.61 PRESS = 0.0
+ Etot = -15489.5800 EKtot = 3555.0090 EPtot = -19044.5891
+ BOND = 19.2255 ANGLE = 31.1044 DIHED = 28.0840
+ 1-4 NB = 14.7121 1-4 EEL = -664.9106 VDWAALS = 2716.7667
+ EELEC = -21189.5711 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59748.9085
+ Density = 0.9929
+ DV/DL = -62.3283
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 299.61 PRESS = 0.0
+ Etot = -15489.5800 EKtot = 3555.0090 EPtot = -19044.5891
+ BOND = 19.2255 ANGLE = 31.1044 DIHED = 28.0840
+ 1-4 NB = 14.7121 1-4 EEL = -664.9106 VDWAALS = 2716.7667
+ EELEC = -21189.5711 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59748.9085
+ Density = 0.9929
+ DV/DL = -62.3283
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 302.98 PRESS = 0.0
+ Etot = -15380.1198 EKtot = 3595.0571 EPtot = -18975.1769
+ BOND = 25.1644 ANGLE = 22.6652 DIHED = 24.9590
+ 1-4 NB = 18.0234 1-4 EEL = -664.7018 VDWAALS = 2830.1076
+ EELEC = -21231.3948 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60115.5921
+ Density = 0.9868
+ DV/DL = -55.0821
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 302.98 PRESS = 0.0
+ Etot = -15380.1196 EKtot = 3595.0574 EPtot = -18975.1769
+ BOND = 25.1644 ANGLE = 22.6652 DIHED = 24.9590
+ 1-4 NB = 18.0234 1-4 EEL = -664.7018 VDWAALS = 2830.1076
+ EELEC = -21231.3948 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60115.5921
+ Density = 0.9868
+ DV/DL = -55.0821
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 292.34 PRESS = 0.0
+ Etot = -15523.0548 EKtot = 3468.7803 EPtot = -18991.8351
+ BOND = 23.6024 ANGLE = 27.8740 DIHED = 26.3852
+ 1-4 NB = 16.6344 1-4 EEL = -665.6311 VDWAALS = 2713.2327
+ EELEC = -21133.9326 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.9973
+ Density = 0.9853
+ DV/DL = -61.0231
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 292.34 PRESS = 0.0
+ Etot = -15523.0548 EKtot = 3468.7803 EPtot = -18991.8351
+ BOND = 23.6024 ANGLE = 27.8740 DIHED = 26.3852
+ 1-4 NB = 16.6344 1-4 EEL = -665.6311 VDWAALS = 2713.2327
+ EELEC = -21133.9326 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.9973
+ Density = 0.9853
+ DV/DL = -61.0231
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 297.89 PRESS = 0.0
+ Etot = -15516.7744 EKtot = 3534.6235 EPtot = -19051.3980
+ BOND = 16.1248 ANGLE = 28.6301 DIHED = 20.2810
+ 1-4 NB = 16.3225 1-4 EEL = -666.4329 VDWAALS = 2793.4759
+ EELEC = -21259.7993 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.5957
+ Density = 0.9898
+ DV/DL = -65.2053
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 297.89 PRESS = 0.0
+ Etot = -15516.7744 EKtot = 3534.6235 EPtot = -19051.3980
+ BOND = 16.1248 ANGLE = 28.6301 DIHED = 20.2810
+ 1-4 NB = 16.3225 1-4 EEL = -666.4329 VDWAALS = 2793.4759
+ EELEC = -21259.7993 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.5957
+ Density = 0.9898
+ DV/DL = -65.2053
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 293.33 PRESS = 0.0
+ Etot = -15589.3620 EKtot = 3480.4844 EPtot = -19069.8464
+ BOND = 26.7767 ANGLE = 29.6212 DIHED = 24.1909
+ 1-4 NB = 13.9611 1-4 EEL = -670.7535 VDWAALS = 2820.9539
+ EELEC = -21314.5968 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.0493
+ Density = 0.9911
+ DV/DL = -60.3496
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 293.33 PRESS = 0.0
+ Etot = -15589.3620 EKtot = 3480.4844 EPtot = -19069.8464
+ BOND = 26.7767 ANGLE = 29.6212 DIHED = 24.1909
+ 1-4 NB = 13.9611 1-4 EEL = -670.7535 VDWAALS = 2820.9539
+ EELEC = -21314.5968 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.0493
+ Density = 0.9911
+ DV/DL = -60.3496
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 299.35 PRESS = 0.0
+ Etot = -15598.0927 EKtot = 3552.0020 EPtot = -19150.0946
+ BOND = 24.6179 ANGLE = 20.2393 DIHED = 28.3124
+ 1-4 NB = 14.6555 1-4 EEL = -665.9262 VDWAALS = 2770.3843
+ EELEC = -21342.3779 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.2057
+ Density = 0.9898
+ DV/DL = -62.7174
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 299.35 PRESS = 0.0
+ Etot = -15598.0927 EKtot = 3552.0020 EPtot = -19150.0946
+ BOND = 24.6179 ANGLE = 20.2393 DIHED = 28.3124
+ 1-4 NB = 14.6555 1-4 EEL = -665.9262 VDWAALS = 2770.3843
+ EELEC = -21342.3779 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.2057
+ Density = 0.9898
+ DV/DL = -62.7174
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 302.08 PRESS = 0.0
+ Etot = -15486.8329 EKtot = 3584.3032 EPtot = -19071.1361
+ BOND = 18.7283 ANGLE = 23.2631 DIHED = 28.4484
+ 1-4 NB = 12.9524 1-4 EEL = -660.3842 VDWAALS = 2735.9488
+ EELEC = -21230.0928 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60095.1442
+ Density = 0.9872
+ DV/DL = -60.6693
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 302.08 PRESS = 0.0
+ Etot = -15486.8329 EKtot = 3584.3032 EPtot = -19071.1361
+ BOND = 18.7283 ANGLE = 23.2631 DIHED = 28.4484
+ 1-4 NB = 12.9524 1-4 EEL = -660.3842 VDWAALS = 2735.9488
+ EELEC = -21230.0928 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60095.1442
+ Density = 0.9872
+ DV/DL = -60.6693
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 294.67 PRESS = 0.0
+ Etot = -15482.6367 EKtot = 3496.3557 EPtot = -18978.9924
+ BOND = 17.8286 ANGLE = 30.4000 DIHED = 26.0423
+ 1-4 NB = 18.7269 1-4 EEL = -665.5017 VDWAALS = 2858.2786
+ EELEC = -21264.7671 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.7607
+ Density = 0.9904
+ DV/DL = -56.2064
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 294.67 PRESS = 0.0
+ Etot = -15482.6367 EKtot = 3496.3557 EPtot = -18978.9924
+ BOND = 17.8286 ANGLE = 30.4000 DIHED = 26.0423
+ 1-4 NB = 18.7269 1-4 EEL = -665.5017 VDWAALS = 2858.2786
+ EELEC = -21264.7671 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.7607
+ Density = 0.9904
+ DV/DL = -56.2064
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 294.92 PRESS = 0.0
+ Etot = -15520.7128 EKtot = 3499.4358 EPtot = -19020.1486
+ BOND = 17.1892 ANGLE = 23.9357 DIHED = 21.5523
+ 1-4 NB = 16.4089 1-4 EEL = -666.2831 VDWAALS = 2777.0096
+ EELEC = -21209.9611 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.5528
+ Density = 0.9911
+ DV/DL = -59.2005
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 294.92 PRESS = 0.0
+ Etot = -15520.7128 EKtot = 3499.4358 EPtot = -19020.1486
+ BOND = 17.1892 ANGLE = 23.9357 DIHED = 21.5523
+ 1-4 NB = 16.4089 1-4 EEL = -666.2831 VDWAALS = 2777.0096
+ EELEC = -21209.9611 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.5528
+ Density = 0.9911
+ DV/DL = -59.2005
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 297.54 PRESS = 0.0
+ Etot = -15507.8604 EKtot = 3530.4570 EPtot = -19038.3174
+ BOND = 27.0761 ANGLE = 22.9858 DIHED = 23.5115
+ 1-4 NB = 16.7546 1-4 EEL = -663.6812 VDWAALS = 2826.7705
+ EELEC = -21291.7346 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59539.7228
+ Density = 0.9964
+ DV/DL = -56.7482
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 297.54 PRESS = 0.0
+ Etot = -15507.8604 EKtot = 3530.4570 EPtot = -19038.3174
+ BOND = 27.0761 ANGLE = 22.9858 DIHED = 23.5115
+ 1-4 NB = 16.7546 1-4 EEL = -663.6812 VDWAALS = 2826.7705
+ EELEC = -21291.7346 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59539.7228
+ Density = 0.9964
+ DV/DL = -56.7482
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 290.34 PRESS = 0.0
+ Etot = -15699.7708 EKtot = 3445.0154 EPtot = -19144.7862
+ BOND = 21.7240 ANGLE = 24.6707 DIHED = 24.2253
+ 1-4 NB = 13.8353 1-4 EEL = -662.2207 VDWAALS = 2751.2677
+ EELEC = -21318.2884 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59657.5566
+ Density = 0.9944
+ DV/DL = -58.2532
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 290.34 PRESS = 0.0
+ Etot = -15699.7708 EKtot = 3445.0154 EPtot = -19144.7862
+ BOND = 21.7240 ANGLE = 24.6707 DIHED = 24.2253
+ 1-4 NB = 13.8353 1-4 EEL = -662.2207 VDWAALS = 2751.2677
+ EELEC = -21318.2884 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59657.5566
+ Density = 0.9944
+ DV/DL = -58.2532
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 298.82 PRESS = 0.0
+ Etot = -15494.4160 EKtot = 3545.7012 EPtot = -19040.1172
+ BOND = 14.8399 ANGLE = 25.2654 DIHED = 16.3145
+ 1-4 NB = 18.4808 1-4 EEL = -672.1181 VDWAALS = 2713.9383
+ EELEC = -21156.8380 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.7704
+ Density = 0.9898
+ DV/DL = -65.7839
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 298.82 PRESS = 0.0
+ Etot = -15494.4160 EKtot = 3545.7012 EPtot = -19040.1172
+ BOND = 14.8399 ANGLE = 25.2654 DIHED = 16.3145
+ 1-4 NB = 18.4808 1-4 EEL = -672.1181 VDWAALS = 2713.9383
+ EELEC = -21156.8380 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.7704
+ Density = 0.9898
+ DV/DL = -65.7839
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 293.58 PRESS = 0.0
+ Etot = -15512.0027 EKtot = 3483.4243 EPtot = -18995.4270
+ BOND = 23.0389 ANGLE = 21.6861 DIHED = 19.4873
+ 1-4 NB = 14.4942 1-4 EEL = -666.7628 VDWAALS = 2754.8490
+ EELEC = -21162.2197 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59650.6242
+ Density = 0.9945
+ DV/DL = -55.6812
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 293.58 PRESS = 0.0
+ Etot = -15512.0027 EKtot = 3483.4243 EPtot = -18995.4270
+ BOND = 23.0389 ANGLE = 21.6861 DIHED = 19.4873
+ 1-4 NB = 14.4942 1-4 EEL = -666.7628 VDWAALS = 2754.8490
+ EELEC = -21162.2197 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59650.6242
+ Density = 0.9945
+ DV/DL = -55.6812
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 303.78 PRESS = 0.0
+ Etot = -15442.9591 EKtot = 3604.4929 EPtot = -19047.4520
+ BOND = 20.9803 ANGLE = 22.9752 DIHED = 21.3254
+ 1-4 NB = 17.6930 1-4 EEL = -670.9021 VDWAALS = 2726.3422
+ EELEC = -21185.8659 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59485.0224
+ Density = 0.9973
+ DV/DL = -55.7153
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 303.78 PRESS = 0.0
+ Etot = -15442.9591 EKtot = 3604.4929 EPtot = -19047.4520
+ BOND = 20.9803 ANGLE = 22.9752 DIHED = 21.3254
+ 1-4 NB = 17.6930 1-4 EEL = -670.9021 VDWAALS = 2726.3422
+ EELEC = -21185.8659 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59485.0224
+ Density = 0.9973
+ DV/DL = -55.7153
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 300.43 PRESS = 0.0
+ Etot = -15495.3078 EKtot = 3564.7146 EPtot = -19060.0224
+ BOND = 25.2719 ANGLE = 24.7104 DIHED = 16.5399
+ 1-4 NB = 18.6769 1-4 EEL = -668.0972 VDWAALS = 2773.1874
+ EELEC = -21250.3117 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59668.8850
+ Density = 0.9942
+ DV/DL = -56.9402
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 300.43 PRESS = 0.0
+ Etot = -15495.3078 EKtot = 3564.7146 EPtot = -19060.0224
+ BOND = 25.2719 ANGLE = 24.7104 DIHED = 16.5399
+ 1-4 NB = 18.6769 1-4 EEL = -668.0972 VDWAALS = 2773.1874
+ EELEC = -21250.3117 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59668.8850
+ Density = 0.9942
+ DV/DL = -56.9402
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 301.07 PRESS = 0.0
+ Etot = -15615.4778 EKtot = 3572.4041 EPtot = -19187.8819
+ BOND = 18.9522 ANGLE = 20.0341 DIHED = 20.2043
+ 1-4 NB = 16.6115 1-4 EEL = -670.8613 VDWAALS = 2878.8687
+ EELEC = -21471.6912 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.2594
+ Density = 0.9921
+ DV/DL = -59.5976
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 301.07 PRESS = 0.0
+ Etot = -15615.4778 EKtot = 3572.4041 EPtot = -19187.8819
+ BOND = 18.9522 ANGLE = 20.0341 DIHED = 20.2043
+ 1-4 NB = 16.6115 1-4 EEL = -670.8613 VDWAALS = 2878.8687
+ EELEC = -21471.6912 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.2594
+ Density = 0.9921
+ DV/DL = -59.5976
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 300.67 PRESS = 0.0
+ Etot = -15507.7009 EKtot = 3567.5938 EPtot = -19075.2946
+ BOND = 18.4461 ANGLE = 23.2157 DIHED = 18.4809
+ 1-4 NB = 15.8794 1-4 EEL = -665.3072 VDWAALS = 2722.5296
+ EELEC = -21208.5392 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59473.5034
+ Density = 0.9975
+ DV/DL = -59.6137
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 300.67 PRESS = 0.0
+ Etot = -15507.7009 EKtot = 3567.5938 EPtot = -19075.2946
+ BOND = 18.4461 ANGLE = 23.2157 DIHED = 18.4809
+ 1-4 NB = 15.8794 1-4 EEL = -665.3072 VDWAALS = 2722.5296
+ EELEC = -21208.5392 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59473.5034
+ Density = 0.9975
+ DV/DL = -59.6137
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 302.60 PRESS = 0.0
+ Etot = -15440.1540 EKtot = 3590.4736 EPtot = -19030.6276
+ BOND = 20.8294 ANGLE = 20.5300 DIHED = 19.3972
+ 1-4 NB = 13.9359 1-4 EEL = -665.1935 VDWAALS = 2774.6073
+ EELEC = -21214.7338 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59362.8289
+ Density = 0.9993
+ DV/DL = -61.0577
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 302.60 PRESS = 0.0
+ Etot = -15440.1540 EKtot = 3590.4736 EPtot = -19030.6276
+ BOND = 20.8294 ANGLE = 20.5300 DIHED = 19.3972
+ 1-4 NB = 13.9359 1-4 EEL = -665.1935 VDWAALS = 2774.6073
+ EELEC = -21214.7338 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59362.8289
+ Density = 0.9993
+ DV/DL = -61.0577
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 295.49 PRESS = 0.0
+ Etot = -15608.9245 EKtot = 3506.1108 EPtot = -19115.0353
+ BOND = 18.2923 ANGLE = 20.2272 DIHED = 18.9401
+ 1-4 NB = 15.5038 1-4 EEL = -663.3196 VDWAALS = 2816.7247
+ EELEC = -21341.4039 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59553.0389
+ Density = 0.9961
+ DV/DL = -64.6299
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 295.49 PRESS = 0.0
+ Etot = -15608.9245 EKtot = 3506.1108 EPtot = -19115.0353
+ BOND = 18.2923 ANGLE = 20.2272 DIHED = 18.9401
+ 1-4 NB = 15.5038 1-4 EEL = -663.3196 VDWAALS = 2816.7247
+ EELEC = -21341.4039 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59553.0389
+ Density = 0.9961
+ DV/DL = -64.6299
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 293.20 PRESS = 0.0
+ Etot = -15714.6483 EKtot = 3478.9761 EPtot = -19193.6244
+ BOND = 30.6438 ANGLE = 24.1087 DIHED = 22.6328
+ 1-4 NB = 16.6643 1-4 EEL = -663.6800 VDWAALS = 2712.5630
+ EELEC = -21336.5570 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59377.4762
+ Density = 0.9991
+ DV/DL = -59.7499
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 293.20 PRESS = 0.0
+ Etot = -15714.6481 EKtot = 3478.9763 EPtot = -19193.6244
+ BOND = 30.6438 ANGLE = 24.1087 DIHED = 22.6328
+ 1-4 NB = 16.6643 1-4 EEL = -663.6800 VDWAALS = 2712.5630
+ EELEC = -21336.5570 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59377.4762
+ Density = 0.9991
+ DV/DL = -59.7499
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 298.87 PRESS = 0.0
+ Etot = -15507.0078 EKtot = 3546.2188 EPtot = -19053.2266
+ BOND = 18.9038 ANGLE = 27.8405 DIHED = 25.9433
+ 1-4 NB = 15.0713 1-4 EEL = -657.9398 VDWAALS = 2824.0677
+ EELEC = -21307.1133 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60272.3457
+ Density = 0.9843
+ DV/DL = -62.7493
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 298.87 PRESS = 0.0
+ Etot = -15507.0078 EKtot = 3546.2188 EPtot = -19053.2266
+ BOND = 18.9038 ANGLE = 27.8405 DIHED = 25.9433
+ 1-4 NB = 15.0713 1-4 EEL = -657.9398 VDWAALS = 2824.0677
+ EELEC = -21307.1133 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60272.3457
+ Density = 0.9843
+ DV/DL = -62.7493
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 297.48 PRESS = 0.0
+ Etot = -15443.8747 EKtot = 3529.7419 EPtot = -18973.6166
+ BOND = 24.5800 ANGLE = 26.2621 DIHED = 26.8736
+ 1-4 NB = 15.3499 1-4 EEL = -667.2555 VDWAALS = 2722.8566
+ EELEC = -21122.2833 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60045.7080
+ Density = 0.9880
+ DV/DL = -56.0842
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 297.48 PRESS = 0.0
+ Etot = -15443.8747 EKtot = 3529.7419 EPtot = -18973.6166
+ BOND = 24.5800 ANGLE = 26.2621 DIHED = 26.8736
+ 1-4 NB = 15.3499 1-4 EEL = -667.2555 VDWAALS = 2722.8566
+ EELEC = -21122.2833 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60045.7080
+ Density = 0.9880
+ DV/DL = -56.0842
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 296.78 PRESS = 0.0
+ Etot = -15555.8754 EKtot = 3521.4939 EPtot = -19077.3693
+ BOND = 19.0688 ANGLE = 21.3688 DIHED = 17.7837
+ 1-4 NB = 16.2710 1-4 EEL = -665.8881 VDWAALS = 2776.4396
+ EELEC = -21262.4130 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59482.1988
+ Density = 0.9973
+ DV/DL = -55.9151
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 296.78 PRESS = 0.0
+ Etot = -15555.8754 EKtot = 3521.4939 EPtot = -19077.3693
+ BOND = 19.0688 ANGLE = 21.3688 DIHED = 17.7837
+ 1-4 NB = 16.2710 1-4 EEL = -665.8881 VDWAALS = 2776.4396
+ EELEC = -21262.4130 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59482.1988
+ Density = 0.9973
+ DV/DL = -55.9151
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 299.99 PRESS = 0.0
+ Etot = -15490.2231 EKtot = 3559.4893 EPtot = -19049.7124
+ BOND = 23.0726 ANGLE = 22.0332 DIHED = 25.4968
+ 1-4 NB = 13.8402 1-4 EEL = -663.6114 VDWAALS = 2675.2515
+ EELEC = -21145.7953 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59446.1093
+ Density = 0.9979
+ DV/DL = -56.3463
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 299.99 PRESS = 0.0
+ Etot = -15490.2231 EKtot = 3559.4893 EPtot = -19049.7124
+ BOND = 23.0726 ANGLE = 22.0332 DIHED = 25.4968
+ 1-4 NB = 13.8402 1-4 EEL = -663.6114 VDWAALS = 2675.2515
+ EELEC = -21145.7953 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59446.1093
+ Density = 0.9979
+ DV/DL = -56.3463
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 301.00 PRESS = 0.0
+ Etot = -15456.6590 EKtot = 3571.5024 EPtot = -19028.1615
+ BOND = 19.3720 ANGLE = 25.6991 DIHED = 24.2351
+ 1-4 NB = 16.3900 1-4 EEL = -665.3479 VDWAALS = 2743.1852
+ EELEC = -21191.6950 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.9490
+ Density = 0.9962
+ DV/DL = -59.9956
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 301.00 PRESS = 0.0
+ Etot = -15456.6590 EKtot = 3571.5024 EPtot = -19028.1615
+ BOND = 19.3720 ANGLE = 25.6991 DIHED = 24.2351
+ 1-4 NB = 16.3900 1-4 EEL = -665.3479 VDWAALS = 2743.1852
+ EELEC = -21191.6950 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59547.9490
+ Density = 0.9962
+ DV/DL = -59.9956
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 301.47 PRESS = 0.0
+ Etot = -15512.4595 EKtot = 3577.1060 EPtot = -19089.5655
+ BOND = 30.2475 ANGLE = 25.0354 DIHED = 17.1575
+ 1-4 NB = 18.2465 1-4 EEL = -675.2654 VDWAALS = 2854.0496
+ EELEC = -21359.0366 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59720.2222
+ Density = 0.9934
+ DV/DL = -54.8497
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 301.47 PRESS = 0.0
+ Etot = -15512.4595 EKtot = 3577.1060 EPtot = -19089.5655
+ BOND = 30.2475 ANGLE = 25.0354 DIHED = 17.1575
+ 1-4 NB = 18.2465 1-4 EEL = -675.2654 VDWAALS = 2854.0496
+ EELEC = -21359.0366 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59720.2222
+ Density = 0.9934
+ DV/DL = -54.8497
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 303.36 PRESS = 0.0
+ Etot = -15480.9393 EKtot = 3599.5752 EPtot = -19080.5144
+ BOND = 24.8138 ANGLE = 23.8387 DIHED = 19.8982
+ 1-4 NB = 12.7541 1-4 EEL = -653.2568 VDWAALS = 2963.2517
+ EELEC = -21471.8141 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59601.9600
+ Density = 0.9953
+ DV/DL = -64.7000
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 303.36 PRESS = 0.0
+ Etot = -15480.9393 EKtot = 3599.5752 EPtot = -19080.5144
+ BOND = 24.8138 ANGLE = 23.8387 DIHED = 19.8982
+ 1-4 NB = 12.7541 1-4 EEL = -653.2568 VDWAALS = 2963.2517
+ EELEC = -21471.8141 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59601.9600
+ Density = 0.9953
+ DV/DL = -64.7000
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 299.20 PRESS = 0.0
+ Etot = -15526.8548 EKtot = 3550.1411 EPtot = -19076.9960
+ BOND = 20.2235 ANGLE = 23.3454 DIHED = 24.6226
+ 1-4 NB = 14.5675 1-4 EEL = -669.9740 VDWAALS = 2848.0580
+ EELEC = -21337.8390 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60079.8047
+ Density = 0.9874
+ DV/DL = -65.9451
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 299.20 PRESS = 0.0
+ Etot = -15526.8548 EKtot = 3550.1411 EPtot = -19076.9960
+ BOND = 20.2235 ANGLE = 23.3454 DIHED = 24.6226
+ 1-4 NB = 14.5675 1-4 EEL = -669.9740 VDWAALS = 2848.0580
+ EELEC = -21337.8390 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60079.8047
+ Density = 0.9874
+ DV/DL = -65.9451
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 302.46 PRESS = 0.0
+ Etot = -15415.6769 EKtot = 3588.8333 EPtot = -19004.5101
+ BOND = 19.2973 ANGLE = 27.8047 DIHED = 23.4936
+ 1-4 NB = 15.4151 1-4 EEL = -671.6625 VDWAALS = 2784.2284
+ EELEC = -21203.0867 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.2567
+ Density = 0.9882
+ DV/DL = -57.1974
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 302.46 PRESS = 0.0
+ Etot = -15415.6769 EKtot = 3588.8333 EPtot = -19004.5101
+ BOND = 19.2973 ANGLE = 27.8047 DIHED = 23.4936
+ 1-4 NB = 15.4151 1-4 EEL = -671.6625 VDWAALS = 2784.2284
+ EELEC = -21203.0867 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.2567
+ Density = 0.9882
+ DV/DL = -57.1974
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 295.92 PRESS = 0.0
+ Etot = -15501.1038 EKtot = 3511.2119 EPtot = -19012.3157
+ BOND = 26.4869 ANGLE = 28.6771 DIHED = 24.8314
+ 1-4 NB = 18.7896 1-4 EEL = -675.7750 VDWAALS = 2729.6762
+ EELEC = -21165.0019 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.6970
+ Density = 0.9906
+ DV/DL = -58.3942
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 295.92 PRESS = 0.0
+ Etot = -15501.1038 EKtot = 3511.2119 EPtot = -19012.3157
+ BOND = 26.4869 ANGLE = 28.6771 DIHED = 24.8314
+ 1-4 NB = 18.7896 1-4 EEL = -675.7750 VDWAALS = 2729.6762
+ EELEC = -21165.0019 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.6970
+ Density = 0.9906
+ DV/DL = -58.3942
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 295.92 PRESS = 0.0
+ Etot = -15542.2189 EKtot = 3511.2603 EPtot = -19053.4792
+ BOND = 29.8243 ANGLE = 17.9774 DIHED = 25.9579
+ 1-4 NB = 15.3976 1-4 EEL = -663.2800 VDWAALS = 2787.0107
+ EELEC = -21266.3671 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60437.3784
+ Density = 0.9816
+ DV/DL = -60.9691
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 295.92 PRESS = 0.0
+ Etot = -15542.2189 EKtot = 3511.2603 EPtot = -19053.4792
+ BOND = 29.8243 ANGLE = 17.9774 DIHED = 25.9579
+ 1-4 NB = 15.3976 1-4 EEL = -663.2800 VDWAALS = 2787.0107
+ EELEC = -21266.3671 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60437.3784
+ Density = 0.9816
+ DV/DL = -60.9691
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 305.08 PRESS = 0.0
+ Etot = -15393.3014 EKtot = 3619.9819 EPtot = -19013.2833
+ BOND = 25.6011 ANGLE = 25.0325 DIHED = 23.1662
+ 1-4 NB = 18.9231 1-4 EEL = -665.9908 VDWAALS = 2718.6063
+ EELEC = -21158.6216 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59597.2510
+ Density = 0.9954
+ DV/DL = -62.2062
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 305.08 PRESS = 0.0
+ Etot = -15393.3014 EKtot = 3619.9819 EPtot = -19013.2833
+ BOND = 25.6011 ANGLE = 25.0325 DIHED = 23.1662
+ 1-4 NB = 18.9231 1-4 EEL = -665.9908 VDWAALS = 2718.6063
+ EELEC = -21158.6216 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59597.2510
+ Density = 0.9954
+ DV/DL = -62.2062
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 294.77 PRESS = 0.0
+ Etot = -15575.6967 EKtot = 3497.6138 EPtot = -19073.3105
+ BOND = 19.9653 ANGLE = 29.9598 DIHED = 19.0578
+ 1-4 NB = 15.1107 1-4 EEL = -666.0958 VDWAALS = 2769.2141
+ EELEC = -21260.5224 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59753.6627
+ Density = 0.9928
+ DV/DL = -58.1288
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 294.77 PRESS = 0.0
+ Etot = -15575.6967 EKtot = 3497.6138 EPtot = -19073.3105
+ BOND = 19.9653 ANGLE = 29.9598 DIHED = 19.0578
+ 1-4 NB = 15.1107 1-4 EEL = -666.0958 VDWAALS = 2769.2141
+ EELEC = -21260.5224 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59753.6627
+ Density = 0.9928
+ DV/DL = -58.1288
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 304.92 PRESS = 0.0
+ Etot = -15474.6976 EKtot = 3618.0811 EPtot = -19092.7787
+ BOND = 17.8031 ANGLE = 31.0032 DIHED = 28.7130
+ 1-4 NB = 16.5939 1-4 EEL = -675.2374 VDWAALS = 2767.2156
+ EELEC = -21278.8702 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59181.5771
+ Density = 1.0024
+ DV/DL = -64.5130
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 304.92 PRESS = 0.0
+ Etot = -15474.6976 EKtot = 3618.0811 EPtot = -19092.7787
+ BOND = 17.8031 ANGLE = 31.0032 DIHED = 28.7130
+ 1-4 NB = 16.5939 1-4 EEL = -675.2374 VDWAALS = 2767.2156
+ EELEC = -21278.8702 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59181.5771
+ Density = 1.0024
+ DV/DL = -64.5130
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 292.90 PRESS = 0.0
+ Etot = -15563.6136 EKtot = 3475.4609 EPtot = -19039.0746
+ BOND = 19.9035 ANGLE = 23.3953 DIHED = 24.3465
+ 1-4 NB = 15.7848 1-4 EEL = -670.7615 VDWAALS = 2758.7532
+ EELEC = -21210.4964 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59567.7044
+ Density = 0.9959
+ DV/DL = -58.3988
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 292.90 PRESS = 0.0
+ Etot = -15563.6136 EKtot = 3475.4609 EPtot = -19039.0746
+ BOND = 19.9035 ANGLE = 23.3953 DIHED = 24.3465
+ 1-4 NB = 15.7848 1-4 EEL = -670.7615 VDWAALS = 2758.7532
+ EELEC = -21210.4964 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59567.7044
+ Density = 0.9959
+ DV/DL = -58.3988
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 296.06 PRESS = 0.0
+ Etot = -15626.7924 EKtot = 3512.9619 EPtot = -19139.7543
+ BOND = 20.8267 ANGLE = 31.2441 DIHED = 30.6626
+ 1-4 NB = 16.8617 1-4 EEL = -675.2009 VDWAALS = 2833.4994
+ EELEC = -21397.6479 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59860.0184
+ Density = 0.9910
+ DV/DL = -56.2607
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 296.06 PRESS = 0.0
+ Etot = -15626.7924 EKtot = 3512.9619 EPtot = -19139.7543
+ BOND = 20.8267 ANGLE = 31.2441 DIHED = 30.6626
+ 1-4 NB = 16.8617 1-4 EEL = -675.2009 VDWAALS = 2833.4994
+ EELEC = -21397.6479 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59860.0184
+ Density = 0.9910
+ DV/DL = -56.2607
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 296.21 PRESS = 0.0
+ Etot = -15623.3425 EKtot = 3514.7300 EPtot = -19138.0724
+ BOND = 12.6637 ANGLE = 19.6970 DIHED = 31.4557
+ 1-4 NB = 16.5759 1-4 EEL = -671.0461 VDWAALS = 2760.1402
+ EELEC = -21307.5587 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60099.8842
+ Density = 0.9871
+ DV/DL = -65.9520
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 296.21 PRESS = 0.0
+ Etot = -15623.3425 EKtot = 3514.7300 EPtot = -19138.0724
+ BOND = 12.6637 ANGLE = 19.6970 DIHED = 31.4557
+ 1-4 NB = 16.5759 1-4 EEL = -671.0461 VDWAALS = 2760.1402
+ EELEC = -21307.5587 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60099.8842
+ Density = 0.9871
+ DV/DL = -65.9520
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 293.16 PRESS = 0.0
+ Etot = -15756.9819 EKtot = 3478.4604 EPtot = -19235.4424
+ BOND = 21.8181 ANGLE = 16.4285 DIHED = 30.6911
+ 1-4 NB = 14.0354 1-4 EEL = -661.7787 VDWAALS = 2959.7240
+ EELEC = -21616.3608 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.4536
+ Density = 0.9926
+ DV/DL = -65.5143
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 293.16 PRESS = 0.0
+ Etot = -15756.9822 EKtot = 3478.4602 EPtot = -19235.4424
+ BOND = 21.8181 ANGLE = 16.4285 DIHED = 30.6911
+ 1-4 NB = 14.0354 1-4 EEL = -661.7787 VDWAALS = 2959.7240
+ EELEC = -21616.3608 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.4536
+ Density = 0.9926
+ DV/DL = -65.5143
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 297.48 PRESS = 0.0
+ Etot = -15526.6522 EKtot = 3529.7974 EPtot = -19056.4496
+ BOND = 27.0378 ANGLE = 20.3499 DIHED = 23.3024
+ 1-4 NB = 14.9406 1-4 EEL = -665.6615 VDWAALS = 2813.8585
+ EELEC = -21290.2773 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60232.0404
+ Density = 0.9849
+ DV/DL = -58.8190
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 297.48 PRESS = 0.0
+ Etot = -15526.6522 EKtot = 3529.7974 EPtot = -19056.4496
+ BOND = 27.0378 ANGLE = 20.3499 DIHED = 23.3024
+ 1-4 NB = 14.9406 1-4 EEL = -665.6615 VDWAALS = 2813.8585
+ EELEC = -21290.2773 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60232.0404
+ Density = 0.9849
+ DV/DL = -58.8190
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 294.17 PRESS = 0.0
+ Etot = -15564.6598 EKtot = 3490.5156 EPtot = -19055.1754
+ BOND = 25.2812 ANGLE = 18.7184 DIHED = 29.1568
+ 1-4 NB = 14.8914 1-4 EEL = -660.4997 VDWAALS = 2901.3961
+ EELEC = -21384.1197 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.3604
+ Density = 0.9892
+ DV/DL = -59.6191
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 294.17 PRESS = 0.0
+ Etot = -15564.6598 EKtot = 3490.5156 EPtot = -19055.1754
+ BOND = 25.2812 ANGLE = 18.7184 DIHED = 29.1568
+ 1-4 NB = 14.8914 1-4 EEL = -660.4997 VDWAALS = 2901.3961
+ EELEC = -21384.1197 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.3604
+ Density = 0.9892
+ DV/DL = -59.6191
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 296.35 PRESS = 0.0
+ Etot = -15560.7230 EKtot = 3516.2930 EPtot = -19077.0160
+ BOND = 19.7786 ANGLE = 22.4559 DIHED = 24.3656
+ 1-4 NB = 14.9189 1-4 EEL = -668.5289 VDWAALS = 2806.2725
+ EELEC = -21296.2785 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.3204
+ Density = 0.9855
+ DV/DL = -61.0832
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 296.35 PRESS = 0.0
+ Etot = -15560.7230 EKtot = 3516.2930 EPtot = -19077.0160
+ BOND = 19.7786 ANGLE = 22.4559 DIHED = 24.3656
+ 1-4 NB = 14.9189 1-4 EEL = -668.5289 VDWAALS = 2806.2725
+ EELEC = -21296.2785 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.3204
+ Density = 0.9855
+ DV/DL = -61.0832
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 296.55 PRESS = 0.0
+ Etot = -15491.6218 EKtot = 3518.7668 EPtot = -19010.3887
+ BOND = 16.7467 ANGLE = 24.3987 DIHED = 25.1288
+ 1-4 NB = 17.4025 1-4 EEL = -673.8542 VDWAALS = 2879.2060
+ EELEC = -21299.4173 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59823.1461
+ Density = 0.9916
+ DV/DL = -62.1051
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 296.55 PRESS = 0.0
+ Etot = -15491.6218 EKtot = 3518.7668 EPtot = -19010.3887
+ BOND = 16.7467 ANGLE = 24.3987 DIHED = 25.1288
+ 1-4 NB = 17.4025 1-4 EEL = -673.8542 VDWAALS = 2879.2060
+ EELEC = -21299.4173 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59823.1461
+ Density = 0.9916
+ DV/DL = -62.1051
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 294.83 PRESS = 0.0
+ Etot = -15502.7484 EKtot = 3498.3125 EPtot = -19001.0609
+ BOND = 23.6071 ANGLE = 17.4329 DIHED = 30.3539
+ 1-4 NB = 15.8439 1-4 EEL = -673.1689 VDWAALS = 2774.5955
+ EELEC = -21189.7252 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60298.9473
+ Density = 0.9838
+ DV/DL = -58.5115
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 294.83 PRESS = 0.0
+ Etot = -15502.7484 EKtot = 3498.3125 EPtot = -19001.0609
+ BOND = 23.6071 ANGLE = 17.4329 DIHED = 30.3539
+ 1-4 NB = 15.8439 1-4 EEL = -673.1689 VDWAALS = 2774.5955
+ EELEC = -21189.7252 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60298.9473
+ Density = 0.9838
+ DV/DL = -58.5115
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 299.23 PRESS = 0.0
+ Etot = -15454.3328 EKtot = 3550.5669 EPtot = -19004.8996
+ BOND = 14.9483 ANGLE = 15.8468 DIHED = 22.0653
+ 1-4 NB = 19.2587 1-4 EEL = -668.2322 VDWAALS = 2772.5105
+ EELEC = -21181.2969 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60096.8857
+ Density = 0.9871
+ DV/DL = -65.7398
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 299.23 PRESS = 0.0
+ Etot = -15454.3328 EKtot = 3550.5669 EPtot = -19004.8996
+ BOND = 14.9483 ANGLE = 15.8468 DIHED = 22.0653
+ 1-4 NB = 19.2587 1-4 EEL = -668.2322 VDWAALS = 2772.5105
+ EELEC = -21181.2969 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60096.8857
+ Density = 0.9871
+ DV/DL = -65.7398
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.50 PRESS = 0.0
+ Etot = -15529.8939 EKtot = 3530.0465 EPtot = -19059.9404
+ BOND = 21.5859 ANGLE = 23.9633 DIHED = 23.7518
+ 1-4 NB = 15.7786 1-4 EEL = -666.8084 VDWAALS = 2788.5848
+ EELEC = -21266.7965 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59856.2402
+ Density = 0.9911
+ DV/DL = -59.0174
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.72 PRESS = 0.0
+ Etot = 76.1851 EKtot = 44.0987 EPtot = 63.1037
+ BOND = 4.1527 ANGLE = 3.7685 DIHED = 3.8352
+ 1-4 NB = 1.4963 1-4 EEL = 4.6410 VDWAALS = 67.5122
+ EELEC = 104.9430 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 305.9351
+ Density = 0.0051
+ DV/DL = 3.6336
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.50 PRESS = 0.0
+ Etot = -15529.8939 EKtot = 3530.0465 EPtot = -19059.9404
+ BOND = 21.5859 ANGLE = 23.9633 DIHED = 23.7518
+ 1-4 NB = 15.7786 1-4 EEL = -666.8084 VDWAALS = 2788.5848
+ EELEC = -21266.7965 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59856.2402
+ Density = 0.9911
+ DV/DL = -59.0174
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.72 PRESS = 0.0
+ Etot = 76.1851 EKtot = 44.0987 EPtot = 63.1037
+ BOND = 4.1527 ANGLE = 3.7685 DIHED = 3.8352
+ 1-4 NB = 1.4963 1-4 EEL = 4.6410 VDWAALS = 67.5122
+ EELEC = 104.9430 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 305.9351
+ Density = 0.0051
+ DV/DL = 3.6336
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.72 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -58.4280
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -58.4280
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 301.49 PRESS = 0.0
+ Etot = -15496.4583 EKtot = 3577.3054 EPtot = -19073.7637
+ BOND = 23.9505 ANGLE = 28.1399 DIHED = 24.1422
+ 1-4 NB = 16.2374 1-4 EEL = -676.4925 VDWAALS = 2748.5620
+ EELEC = -21238.3033 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.8303
+ Density = 0.9843
+ DV/DL = -59.8418
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 301.49 PRESS = 0.0
+ Etot = -15496.4583 EKtot = 3577.3054 EPtot = -19073.7637
+ BOND = 23.9505 ANGLE = 28.1399 DIHED = 24.1422
+ 1-4 NB = 16.2374 1-4 EEL = -676.4925 VDWAALS = 2748.5620
+ EELEC = -21238.3033 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.8303
+ Density = 0.9843
+ DV/DL = -59.8418
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 298.40 PRESS = 0.0
+ Etot = -15473.0594 EKtot = 3540.6316 EPtot = -19013.6910
+ BOND = 20.5993 ANGLE = 28.0351 DIHED = 21.4577
+ 1-4 NB = 13.0090 1-4 EEL = -666.3127 VDWAALS = 2732.9958
+ EELEC = -21163.4752 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60398.7969
+ Density = 0.9822
+ DV/DL = -55.8460
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 298.40 PRESS = 0.0
+ Etot = -15473.0594 EKtot = 3540.6316 EPtot = -19013.6910
+ BOND = 20.5993 ANGLE = 28.0351 DIHED = 21.4577
+ 1-4 NB = 13.0090 1-4 EEL = -666.3127 VDWAALS = 2732.9958
+ EELEC = -21163.4752 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60398.7969
+ Density = 0.9822
+ DV/DL = -55.8460
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 299.32 PRESS = 0.0
+ Etot = -15404.0237 EKtot = 3551.5952 EPtot = -18955.6189
+ BOND = 18.5272 ANGLE = 15.4345 DIHED = 23.5808
+ 1-4 NB = 17.7492 1-4 EEL = -666.3100 VDWAALS = 2796.6331
+ EELEC = -21161.2337 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60000.7494
+ Density = 0.9887
+ DV/DL = -60.8379
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 299.32 PRESS = 0.0
+ Etot = -15404.0237 EKtot = 3551.5952 EPtot = -18955.6189
+ BOND = 18.5272 ANGLE = 15.4345 DIHED = 23.5808
+ 1-4 NB = 17.7492 1-4 EEL = -666.3100 VDWAALS = 2796.6331
+ EELEC = -21161.2337 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60000.7494
+ Density = 0.9887
+ DV/DL = -60.8379
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 294.45 PRESS = 0.0
+ Etot = -15612.2126 EKtot = 3493.7871 EPtot = -19105.9997
+ BOND = 21.9649 ANGLE = 23.5529 DIHED = 27.1453
+ 1-4 NB = 13.3397 1-4 EEL = -663.7549 VDWAALS = 2738.7601
+ EELEC = -21267.0077 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.3117
+ Density = 0.9881
+ DV/DL = -62.3699
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 294.45 PRESS = 0.0
+ Etot = -15612.2126 EKtot = 3493.7871 EPtot = -19105.9997
+ BOND = 21.9649 ANGLE = 23.5529 DIHED = 27.1453
+ 1-4 NB = 13.3397 1-4 EEL = -663.7549 VDWAALS = 2738.7601
+ EELEC = -21267.0077 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.3117
+ Density = 0.9881
+ DV/DL = -62.3699
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 299.14 PRESS = 0.0
+ Etot = -15454.4752 EKtot = 3549.5073 EPtot = -19003.9826
+ BOND = 20.5277 ANGLE = 16.1689 DIHED = 22.4547
+ 1-4 NB = 14.4752 1-4 EEL = -661.9075 VDWAALS = 2804.7334
+ EELEC = -21220.4350 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59296.8397
+ Density = 1.0004
+ DV/DL = -56.8395
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 299.14 PRESS = 0.0
+ Etot = -15454.4752 EKtot = 3549.5073 EPtot = -19003.9826
+ BOND = 20.5277 ANGLE = 16.1689 DIHED = 22.4547
+ 1-4 NB = 14.4752 1-4 EEL = -661.9075 VDWAALS = 2804.7334
+ EELEC = -21220.4350 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59296.8397
+ Density = 1.0004
+ DV/DL = -56.8395
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 295.72 PRESS = 0.0
+ Etot = -15588.1583 EKtot = 3508.9143 EPtot = -19097.0727
+ BOND = 23.4274 ANGLE = 23.5863 DIHED = 23.0841
+ 1-4 NB = 16.7012 1-4 EEL = -669.6673 VDWAALS = 2852.4761
+ EELEC = -21366.6804 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59580.7184
+ Density = 0.9957
+ DV/DL = -54.7170
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 295.72 PRESS = 0.0
+ Etot = -15588.1583 EKtot = 3508.9143 EPtot = -19097.0727
+ BOND = 23.4274 ANGLE = 23.5863 DIHED = 23.0841
+ 1-4 NB = 16.7012 1-4 EEL = -669.6673 VDWAALS = 2852.4761
+ EELEC = -21366.6804 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59580.7184
+ Density = 0.9957
+ DV/DL = -54.7170
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 294.47 PRESS = 0.0
+ Etot = -15621.6458 EKtot = 3493.9934 EPtot = -19115.6392
+ BOND = 21.1357 ANGLE = 22.9002 DIHED = 16.7046
+ 1-4 NB = 15.3533 1-4 EEL = -662.0665 VDWAALS = 2747.0645
+ EELEC = -21276.7309 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60274.0976
+ Density = 0.9842
+ DV/DL = -52.7136
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 294.47 PRESS = 0.0
+ Etot = -15621.6458 EKtot = 3493.9934 EPtot = -19115.6392
+ BOND = 21.1357 ANGLE = 22.9002 DIHED = 16.7046
+ 1-4 NB = 15.3533 1-4 EEL = -662.0665 VDWAALS = 2747.0645
+ EELEC = -21276.7309 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60274.0976
+ Density = 0.9842
+ DV/DL = -52.7136
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 302.80 PRESS = 0.0
+ Etot = -15531.5843 EKtot = 3592.8328 EPtot = -19124.4171
+ BOND = 24.1088 ANGLE = 24.1398 DIHED = 22.0606
+ 1-4 NB = 15.4335 1-4 EEL = -669.5388 VDWAALS = 2840.2292
+ EELEC = -21380.8503 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.1340
+ Density = 0.9831
+ DV/DL = -62.7500
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 302.80 PRESS = 0.0
+ Etot = -15531.5843 EKtot = 3592.8328 EPtot = -19124.4171
+ BOND = 24.1088 ANGLE = 24.1398 DIHED = 22.0606
+ 1-4 NB = 15.4335 1-4 EEL = -669.5388 VDWAALS = 2840.2292
+ EELEC = -21380.8503 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.1340
+ Density = 0.9831
+ DV/DL = -62.7500
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 306.89 PRESS = 0.0
+ Etot = -15460.3727 EKtot = 3641.3958 EPtot = -19101.7684
+ BOND = 26.8648 ANGLE = 16.8312 DIHED = 22.2145
+ 1-4 NB = 16.4707 1-4 EEL = -666.4642 VDWAALS = 2948.5105
+ EELEC = -21466.1959 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.4085
+ Density = 0.9881
+ DV/DL = -53.5053
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 306.89 PRESS = 0.0
+ Etot = -15460.3727 EKtot = 3641.3958 EPtot = -19101.7684
+ BOND = 26.8648 ANGLE = 16.8312 DIHED = 22.2145
+ 1-4 NB = 16.4707 1-4 EEL = -666.4642 VDWAALS = 2948.5105
+ EELEC = -21466.1959 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.4085
+ Density = 0.9881
+ DV/DL = -53.5053
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 293.91 PRESS = 0.0
+ Etot = -15545.1696 EKtot = 3487.3877 EPtot = -19032.5573
+ BOND = 16.3233 ANGLE = 20.9029 DIHED = 37.4947
+ 1-4 NB = 15.4511 1-4 EEL = -668.3542 VDWAALS = 2925.4509
+ EELEC = -21379.8261 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.5802
+ Density = 0.9857
+ DV/DL = -59.6630
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 293.91 PRESS = 0.0
+ Etot = -15545.1696 EKtot = 3487.3877 EPtot = -19032.5573
+ BOND = 16.3233 ANGLE = 20.9029 DIHED = 37.4947
+ 1-4 NB = 15.4511 1-4 EEL = -668.3542 VDWAALS = 2925.4509
+ EELEC = -21379.8261 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.5802
+ Density = 0.9857
+ DV/DL = -59.6630
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 296.43 PRESS = 0.0
+ Etot = -15576.4547 EKtot = 3517.2471 EPtot = -19093.7018
+ BOND = 19.0592 ANGLE = 22.5977 DIHED = 24.3533
+ 1-4 NB = 12.4535 1-4 EEL = -653.1610 VDWAALS = 2831.8713
+ EELEC = -21350.8757 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.5802
+ Density = 0.9857
+ DV/DL = -59.9522
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 296.43 PRESS = 0.0
+ Etot = -15576.4547 EKtot = 3517.2471 EPtot = -19093.7018
+ BOND = 19.0592 ANGLE = 22.5977 DIHED = 24.3533
+ 1-4 NB = 12.4535 1-4 EEL = -653.1610 VDWAALS = 2831.8713
+ EELEC = -21350.8757 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.5802
+ Density = 0.9857
+ DV/DL = -59.9522
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 294.98 PRESS = 0.0
+ Etot = -15504.8672 EKtot = 3500.0681 EPtot = -19004.9353
+ BOND = 17.6971 ANGLE = 23.6318 DIHED = 25.1484
+ 1-4 NB = 15.4448 1-4 EEL = -671.1452 VDWAALS = 2791.0865
+ EELEC = -21206.7986 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.7852
+ Density = 0.9825
+ DV/DL = -59.5895
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 294.98 PRESS = 0.0
+ Etot = -15504.8672 EKtot = 3500.0681 EPtot = -19004.9353
+ BOND = 17.6971 ANGLE = 23.6318 DIHED = 25.1484
+ 1-4 NB = 15.4448 1-4 EEL = -671.1452 VDWAALS = 2791.0865
+ EELEC = -21206.7986 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60382.7852
+ Density = 0.9825
+ DV/DL = -59.5895
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 306.73 PRESS = 0.0
+ Etot = -15375.6702 EKtot = 3639.5103 EPtot = -19015.1804
+ BOND = 21.9396 ANGLE = 17.1802 DIHED = 34.6768
+ 1-4 NB = 16.3766 1-4 EEL = -668.3879 VDWAALS = 2657.8191
+ EELEC = -21094.7847 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60273.7305
+ Density = 0.9842
+ DV/DL = -63.3861
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 306.73 PRESS = 0.0
+ Etot = -15375.6702 EKtot = 3639.5103 EPtot = -19015.1804
+ BOND = 21.9396 ANGLE = 17.1802 DIHED = 34.6768
+ 1-4 NB = 16.3766 1-4 EEL = -668.3879 VDWAALS = 2657.8191
+ EELEC = -21094.7847 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60273.7305
+ Density = 0.9842
+ DV/DL = -63.3861
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 296.68 PRESS = 0.0
+ Etot = -15535.6374 EKtot = 3520.2542 EPtot = -19055.8915
+ BOND = 24.4105 ANGLE = 20.7259 DIHED = 24.9376
+ 1-4 NB = 14.2791 1-4 EEL = -665.5936 VDWAALS = 2745.1429
+ EELEC = -21219.7940 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.5405
+ Density = 0.9878
+ DV/DL = -58.9855
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 296.68 PRESS = 0.0
+ Etot = -15535.6374 EKtot = 3520.2542 EPtot = -19055.8915
+ BOND = 24.4105 ANGLE = 20.7259 DIHED = 24.9376
+ 1-4 NB = 14.2791 1-4 EEL = -665.5936 VDWAALS = 2745.1429
+ EELEC = -21219.7940 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.5405
+ Density = 0.9878
+ DV/DL = -58.9855
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 298.95 PRESS = 0.0
+ Etot = -15462.3407 EKtot = 3547.1462 EPtot = -19009.4869
+ BOND = 19.5976 ANGLE = 20.8964 DIHED = 20.0278
+ 1-4 NB = 14.4559 1-4 EEL = -660.1776 VDWAALS = 2771.5616
+ EELEC = -21195.8485 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.7517
+ Density = 0.9890
+ DV/DL = -63.7101
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 298.95 PRESS = 0.0
+ Etot = -15462.3407 EKtot = 3547.1462 EPtot = -19009.4869
+ BOND = 19.5976 ANGLE = 20.8964 DIHED = 20.0278
+ 1-4 NB = 14.4559 1-4 EEL = -660.1776 VDWAALS = 2771.5616
+ EELEC = -21195.8485 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.7517
+ Density = 0.9890
+ DV/DL = -63.7101
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 297.01 PRESS = 0.0
+ Etot = -15515.5899 EKtot = 3524.2153 EPtot = -19039.8052
+ BOND = 23.2993 ANGLE = 19.5596 DIHED = 23.6054
+ 1-4 NB = 15.0286 1-4 EEL = -665.2775 VDWAALS = 2753.1519
+ EELEC = -21209.1725 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60216.8633
+ Density = 0.9852
+ DV/DL = -58.1919
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 297.01 PRESS = 0.0
+ Etot = -15515.5899 EKtot = 3524.2153 EPtot = -19039.8052
+ BOND = 23.2993 ANGLE = 19.5596 DIHED = 23.6054
+ 1-4 NB = 15.0286 1-4 EEL = -665.2775 VDWAALS = 2753.1519
+ EELEC = -21209.1725 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60216.8633
+ Density = 0.9852
+ DV/DL = -58.1919
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 296.03 PRESS = 0.0
+ Etot = -15553.1398 EKtot = 3512.5720 EPtot = -19065.7118
+ BOND = 14.5027 ANGLE = 24.1438 DIHED = 30.4083
+ 1-4 NB = 14.2240 1-4 EEL = -665.2510 VDWAALS = 2882.2116
+ EELEC = -21365.9513 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.6132
+ Density = 0.9857
+ DV/DL = -58.4011
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 296.03 PRESS = 0.0
+ Etot = -15553.1398 EKtot = 3512.5720 EPtot = -19065.7118
+ BOND = 14.5027 ANGLE = 24.1438 DIHED = 30.4083
+ 1-4 NB = 14.2240 1-4 EEL = -665.2510 VDWAALS = 2882.2116
+ EELEC = -21365.9513 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.6132
+ Density = 0.9857
+ DV/DL = -58.4011
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 294.02 PRESS = 0.0
+ Etot = -15577.8759 EKtot = 3488.7185 EPtot = -19066.5944
+ BOND = 21.5091 ANGLE = 22.2610 DIHED = 17.5852
+ 1-4 NB = 15.8526 1-4 EEL = -666.8546 VDWAALS = 2731.4122
+ EELEC = -21208.3599 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60524.6301
+ Density = 0.9802
+ DV/DL = -60.5571
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 294.02 PRESS = 0.0
+ Etot = -15577.8759 EKtot = 3488.7185 EPtot = -19066.5944
+ BOND = 21.5091 ANGLE = 22.2610 DIHED = 17.5852
+ 1-4 NB = 15.8526 1-4 EEL = -666.8546 VDWAALS = 2731.4122
+ EELEC = -21208.3599 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60524.6301
+ Density = 0.9802
+ DV/DL = -60.5571
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 296.15 PRESS = 0.0
+ Etot = -15604.7978 EKtot = 3513.9255 EPtot = -19118.7233
+ BOND = 21.1589 ANGLE = 27.3509 DIHED = 26.5377
+ 1-4 NB = 14.2190 1-4 EEL = -663.8582 VDWAALS = 2753.4240
+ EELEC = -21297.5557 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.8059
+ Density = 0.9842
+ DV/DL = -59.4050
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 296.15 PRESS = 0.0
+ Etot = -15604.7978 EKtot = 3513.9255 EPtot = -19118.7233
+ BOND = 21.1589 ANGLE = 27.3509 DIHED = 26.5377
+ 1-4 NB = 14.2190 1-4 EEL = -663.8582 VDWAALS = 2753.4240
+ EELEC = -21297.5557 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60275.8059
+ Density = 0.9842
+ DV/DL = -59.4050
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 294.21 PRESS = 0.0
+ Etot = -15496.3093 EKtot = 3490.8972 EPtot = -18987.2065
+ BOND = 20.0734 ANGLE = 28.8618 DIHED = 22.9951
+ 1-4 NB = 16.1907 1-4 EEL = -665.9250 VDWAALS = 2923.9800
+ EELEC = -21333.3825 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60146.9075
+ Density = 0.9863
+ DV/DL = -58.8820
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 294.21 PRESS = 0.0
+ Etot = -15496.3093 EKtot = 3490.8972 EPtot = -18987.2065
+ BOND = 20.0734 ANGLE = 28.8618 DIHED = 22.9951
+ 1-4 NB = 16.1907 1-4 EEL = -665.9250 VDWAALS = 2923.9800
+ EELEC = -21333.3825 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60146.9075
+ Density = 0.9863
+ DV/DL = -58.8820
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 298.96 PRESS = 0.0
+ Etot = -15559.9213 EKtot = 3547.3240 EPtot = -19107.2453
+ BOND = 19.5154 ANGLE = 25.7206 DIHED = 25.8497
+ 1-4 NB = 14.0477 1-4 EEL = -666.0586 VDWAALS = 2700.6514
+ EELEC = -21226.9714 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.6298
+ Density = 0.9836
+ DV/DL = -60.0374
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 298.96 PRESS = 0.0
+ Etot = -15559.9213 EKtot = 3547.3240 EPtot = -19107.2453
+ BOND = 19.5154 ANGLE = 25.7206 DIHED = 25.8497
+ 1-4 NB = 14.0477 1-4 EEL = -666.0586 VDWAALS = 2700.6514
+ EELEC = -21226.9714 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60310.6298
+ Density = 0.9836
+ DV/DL = -60.0374
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 303.29 PRESS = 0.0
+ Etot = -15486.7488 EKtot = 3598.6411 EPtot = -19085.3899
+ BOND = 20.5512 ANGLE = 16.9707 DIHED = 20.4508
+ 1-4 NB = 16.2211 1-4 EEL = -661.2744 VDWAALS = 2836.5162
+ EELEC = -21334.8256 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59373.8377
+ Density = 0.9992
+ DV/DL = -58.0671
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 303.29 PRESS = 0.0
+ Etot = -15486.7488 EKtot = 3598.6411 EPtot = -19085.3899
+ BOND = 20.5512 ANGLE = 16.9707 DIHED = 20.4508
+ 1-4 NB = 16.2211 1-4 EEL = -661.2744 VDWAALS = 2836.5162
+ EELEC = -21334.8256 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59373.8377
+ Density = 0.9992
+ DV/DL = -58.0671
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 297.10 PRESS = 0.0
+ Etot = -15563.5773 EKtot = 3525.2920 EPtot = -19088.8693
+ BOND = 14.0011 ANGLE = 20.1221 DIHED = 24.5495
+ 1-4 NB = 16.8135 1-4 EEL = -668.8378 VDWAALS = 2788.6655
+ EELEC = -21284.1833 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59393.0178
+ Density = 0.9988
+ DV/DL = -55.8492
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 297.10 PRESS = 0.0
+ Etot = -15563.5773 EKtot = 3525.2920 EPtot = -19088.8693
+ BOND = 14.0011 ANGLE = 20.1221 DIHED = 24.5495
+ 1-4 NB = 16.8135 1-4 EEL = -668.8378 VDWAALS = 2788.6655
+ EELEC = -21284.1833 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59393.0178
+ Density = 0.9988
+ DV/DL = -55.8492
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 298.73 PRESS = 0.0
+ Etot = -15482.2912 EKtot = 3544.5317 EPtot = -19026.8230
+ BOND = 24.7021 ANGLE = 18.8178 DIHED = 21.1112
+ 1-4 NB = 17.4289 1-4 EEL = -674.5201 VDWAALS = 2725.2141
+ EELEC = -21159.5770 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60381.9419
+ Density = 0.9825
+ DV/DL = -59.4894
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 298.73 PRESS = 0.0
+ Etot = -15482.2912 EKtot = 3544.5317 EPtot = -19026.8230
+ BOND = 24.7021 ANGLE = 18.8178 DIHED = 21.1112
+ 1-4 NB = 17.4289 1-4 EEL = -674.5201 VDWAALS = 2725.2141
+ EELEC = -21159.5770 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60381.9419
+ Density = 0.9825
+ DV/DL = -59.4894
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 298.29 PRESS = 0.0
+ Etot = -15539.0544 EKtot = 3539.3330 EPtot = -19078.3874
+ BOND = 27.4560 ANGLE = 23.2010 DIHED = 20.2337
+ 1-4 NB = 15.7917 1-4 EEL = -664.1710 VDWAALS = 2789.0303
+ EELEC = -21289.9290 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60400.9041
+ Density = 0.9822
+ DV/DL = -53.1785
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 298.29 PRESS = 0.0
+ Etot = -15539.0544 EKtot = 3539.3330 EPtot = -19078.3874
+ BOND = 27.4560 ANGLE = 23.2010 DIHED = 20.2337
+ 1-4 NB = 15.7917 1-4 EEL = -664.1710 VDWAALS = 2789.0303
+ EELEC = -21289.9290 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60400.9041
+ Density = 0.9822
+ DV/DL = -53.1785
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 298.86 PRESS = 0.0
+ Etot = -15522.5342 EKtot = 3546.0732 EPtot = -19068.6074
+ BOND = 26.0963 ANGLE = 24.6012 DIHED = 26.8931
+ 1-4 NB = 14.5406 1-4 EEL = -669.0188 VDWAALS = 2833.0172
+ EELEC = -21324.7371 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.2287
+ Density = 0.9859
+ DV/DL = -57.3951
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 298.86 PRESS = 0.0
+ Etot = -15522.5342 EKtot = 3546.0732 EPtot = -19068.6074
+ BOND = 26.0963 ANGLE = 24.6012 DIHED = 26.8931
+ 1-4 NB = 14.5406 1-4 EEL = -669.0188 VDWAALS = 2833.0172
+ EELEC = -21324.7371 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.2287
+ Density = 0.9859
+ DV/DL = -57.3951
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 302.85 PRESS = 0.0
+ Etot = -15499.3141 EKtot = 3593.4897 EPtot = -19092.8039
+ BOND = 21.8993 ANGLE = 22.2395 DIHED = 20.7858
+ 1-4 NB = 18.1740 1-4 EEL = -672.2836 VDWAALS = 2661.8884
+ EELEC = -21165.5073 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59583.3624
+ Density = 0.9956
+ DV/DL = -57.4012
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 302.85 PRESS = 0.0
+ Etot = -15499.3141 EKtot = 3593.4897 EPtot = -19092.8039
+ BOND = 21.8993 ANGLE = 22.2395 DIHED = 20.7858
+ 1-4 NB = 18.1740 1-4 EEL = -672.2836 VDWAALS = 2661.8884
+ EELEC = -21165.5073 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59583.3624
+ Density = 0.9956
+ DV/DL = -57.4012
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 300.56 PRESS = 0.0
+ Etot = -15461.6253 EKtot = 3566.3484 EPtot = -19027.9737
+ BOND = 20.8420 ANGLE = 21.2456 DIHED = 18.2098
+ 1-4 NB = 13.1696 1-4 EEL = -661.9708 VDWAALS = 2741.0025
+ EELEC = -21180.4724 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.1425
+ Density = 0.9899
+ DV/DL = -62.2612
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 300.56 PRESS = 0.0
+ Etot = -15461.6253 EKtot = 3566.3484 EPtot = -19027.9737
+ BOND = 20.8420 ANGLE = 21.2456 DIHED = 18.2098
+ 1-4 NB = 13.1696 1-4 EEL = -661.9708 VDWAALS = 2741.0025
+ EELEC = -21180.4724 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.1425
+ Density = 0.9899
+ DV/DL = -62.2612
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 296.77 PRESS = 0.0
+ Etot = -15527.8408 EKtot = 3521.3577 EPtot = -19049.1984
+ BOND = 26.1594 ANGLE = 25.0521 DIHED = 29.7268
+ 1-4 NB = 16.1773 1-4 EEL = -667.4687 VDWAALS = 2811.8746
+ EELEC = -21290.7199 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.2402
+ Density = 0.9909
+ DV/DL = -61.9912
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 296.77 PRESS = 0.0
+ Etot = -15527.8408 EKtot = 3521.3577 EPtot = -19049.1984
+ BOND = 26.1594 ANGLE = 25.0521 DIHED = 29.7268
+ 1-4 NB = 16.1773 1-4 EEL = -667.4687 VDWAALS = 2811.8746
+ EELEC = -21290.7199 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.2402
+ Density = 0.9909
+ DV/DL = -61.9912
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 291.76 PRESS = 0.0
+ Etot = -15591.6115 EKtot = 3461.8550 EPtot = -19053.4665
+ BOND = 12.6548 ANGLE = 31.8320 DIHED = 26.2806
+ 1-4 NB = 14.2092 1-4 EEL = -660.1305 VDWAALS = 2713.6005
+ EELEC = -21191.9131 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.6769
+ Density = 0.9896
+ DV/DL = -62.3779
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 291.76 PRESS = 0.0
+ Etot = -15591.6115 EKtot = 3461.8550 EPtot = -19053.4665
+ BOND = 12.6548 ANGLE = 31.8320 DIHED = 26.2806
+ 1-4 NB = 14.2092 1-4 EEL = -660.1305 VDWAALS = 2713.6005
+ EELEC = -21191.9131 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.6769
+ Density = 0.9896
+ DV/DL = -62.3779
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 303.36 PRESS = 0.0
+ Etot = -15458.8221 EKtot = 3599.5078 EPtot = -19058.3299
+ BOND = 20.8158 ANGLE = 16.1356 DIHED = 13.5927
+ 1-4 NB = 18.3999 1-4 EEL = -667.2079 VDWAALS = 2767.8339
+ EELEC = -21227.9000 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.8057
+ Density = 0.9860
+ DV/DL = -59.9281
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 303.36 PRESS = 0.0
+ Etot = -15458.8221 EKtot = 3599.5078 EPtot = -19058.3299
+ BOND = 20.8158 ANGLE = 16.1356 DIHED = 13.5927
+ 1-4 NB = 18.3999 1-4 EEL = -667.2079 VDWAALS = 2767.8339
+ EELEC = -21227.9000 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.8057
+ Density = 0.9860
+ DV/DL = -59.9281
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 288.52 PRESS = 0.0
+ Etot = -15554.5150 EKtot = 3423.4944 EPtot = -18978.0094
+ BOND = 22.4571 ANGLE = 24.1620 DIHED = 23.8640
+ 1-4 NB = 16.2240 1-4 EEL = -673.5091 VDWAALS = 2812.5320
+ EELEC = -21203.7394 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.8930
+ Density = 0.9892
+ DV/DL = -59.8666
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 288.52 PRESS = 0.0
+ Etot = -15554.5150 EKtot = 3423.4944 EPtot = -18978.0094
+ BOND = 22.4571 ANGLE = 24.1620 DIHED = 23.8640
+ 1-4 NB = 16.2240 1-4 EEL = -673.5091 VDWAALS = 2812.5320
+ EELEC = -21203.7394 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.8930
+ Density = 0.9892
+ DV/DL = -59.8666
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 294.78 PRESS = 0.0
+ Etot = -15608.0475 EKtot = 3497.7739 EPtot = -19105.8214
+ BOND = 22.5893 ANGLE = 29.7243 DIHED = 18.9779
+ 1-4 NB = 16.7910 1-4 EEL = -666.1319 VDWAALS = 2800.4692
+ EELEC = -21328.2412 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59782.3484
+ Density = 0.9923
+ DV/DL = -59.1331
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 294.78 PRESS = 0.0
+ Etot = -15608.0475 EKtot = 3497.7739 EPtot = -19105.8214
+ BOND = 22.5893 ANGLE = 29.7243 DIHED = 18.9779
+ 1-4 NB = 16.7910 1-4 EEL = -666.1319 VDWAALS = 2800.4692
+ EELEC = -21328.2412 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59782.3484
+ Density = 0.9923
+ DV/DL = -59.1331
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 294.45 PRESS = 0.0
+ Etot = -15664.1650 EKtot = 3493.8213 EPtot = -19157.9863
+ BOND = 17.8675 ANGLE = 19.1293 DIHED = 19.0612
+ 1-4 NB = 15.9922 1-4 EEL = -659.6778 VDWAALS = 2652.8559
+ EELEC = -21223.2147 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60679.8861
+ Density = 0.9776
+ DV/DL = -58.6730
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 294.45 PRESS = 0.0
+ Etot = -15664.1650 EKtot = 3493.8213 EPtot = -19157.9863
+ BOND = 17.8675 ANGLE = 19.1293 DIHED = 19.0612
+ 1-4 NB = 15.9922 1-4 EEL = -659.6778 VDWAALS = 2652.8559
+ EELEC = -21223.2147 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60679.8861
+ Density = 0.9776
+ DV/DL = -58.6730
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 295.47 PRESS = 0.0
+ Etot = -15560.4305 EKtot = 3505.8867 EPtot = -19066.3172
+ BOND = 19.6661 ANGLE = 23.0757 DIHED = 21.7879
+ 1-4 NB = 15.7712 1-4 EEL = -661.6865 VDWAALS = 2874.0229
+ EELEC = -21358.9546 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.1551
+ Density = 0.9886
+ DV/DL = -53.7376
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 295.47 PRESS = 0.0
+ Etot = -15560.4305 EKtot = 3505.8867 EPtot = -19066.3172
+ BOND = 19.6661 ANGLE = 23.0757 DIHED = 21.7879
+ 1-4 NB = 15.7712 1-4 EEL = -661.6865 VDWAALS = 2874.0229
+ EELEC = -21358.9546 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.1551
+ Density = 0.9886
+ DV/DL = -53.7376
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 303.12 PRESS = 0.0
+ Etot = -15483.0457 EKtot = 3596.6484 EPtot = -19079.6941
+ BOND = 20.5286 ANGLE = 26.9478 DIHED = 18.9341
+ 1-4 NB = 15.5425 1-4 EEL = -661.1039 VDWAALS = 2790.4476
+ EELEC = -21290.9908 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59707.6299
+ Density = 0.9936
+ DV/DL = -58.1758
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 303.12 PRESS = 0.0
+ Etot = -15483.0457 EKtot = 3596.6484 EPtot = -19079.6941
+ BOND = 20.5286 ANGLE = 26.9478 DIHED = 18.9341
+ 1-4 NB = 15.5425 1-4 EEL = -661.1039 VDWAALS = 2790.4476
+ EELEC = -21290.9908 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59707.6299
+ Density = 0.9936
+ DV/DL = -58.1758
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 296.47 PRESS = 0.0
+ Etot = -15466.9499 EKtot = 3517.8232 EPtot = -18984.7732
+ BOND = 25.4296 ANGLE = 27.7208 DIHED = 25.8707
+ 1-4 NB = 14.6499 1-4 EEL = -665.3739 VDWAALS = 2741.7633
+ EELEC = -21154.8336 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59763.6922
+ Density = 0.9926
+ DV/DL = -62.1711
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 296.47 PRESS = 0.0
+ Etot = -15466.9499 EKtot = 3517.8232 EPtot = -18984.7732
+ BOND = 25.4296 ANGLE = 27.7208 DIHED = 25.8707
+ 1-4 NB = 14.6499 1-4 EEL = -665.3739 VDWAALS = 2741.7633
+ EELEC = -21154.8336 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59763.6922
+ Density = 0.9926
+ DV/DL = -62.1711
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 301.22 PRESS = 0.0
+ Etot = -15522.1511 EKtot = 3574.0767 EPtot = -19096.2278
+ BOND = 20.4947 ANGLE = 21.9558 DIHED = 22.0992
+ 1-4 NB = 15.0204 1-4 EEL = -662.8124 VDWAALS = 2826.1533
+ EELEC = -21339.1388 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.4206
+ Density = 0.9907
+ DV/DL = -53.2758
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 301.22 PRESS = 0.0
+ Etot = -15522.1511 EKtot = 3574.0767 EPtot = -19096.2278
+ BOND = 20.4947 ANGLE = 21.9558 DIHED = 22.0992
+ 1-4 NB = 15.0204 1-4 EEL = -662.8124 VDWAALS = 2826.1533
+ EELEC = -21339.1388 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.4206
+ Density = 0.9907
+ DV/DL = -53.2758
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 291.30 PRESS = 0.0
+ Etot = -15568.9704 EKtot = 3456.4146 EPtot = -19025.3849
+ BOND = 21.4255 ANGLE = 24.5223 DIHED = 28.3303
+ 1-4 NB = 16.0125 1-4 EEL = -661.8189 VDWAALS = 2931.7775
+ EELEC = -21385.6341 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.0156
+ Density = 0.9888
+ DV/DL = -65.0227
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 291.30 PRESS = 0.0
+ Etot = -15568.9704 EKtot = 3456.4146 EPtot = -19025.3849
+ BOND = 21.4255 ANGLE = 24.5223 DIHED = 28.3303
+ 1-4 NB = 16.0125 1-4 EEL = -661.8189 VDWAALS = 2931.7775
+ EELEC = -21385.6341 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.0156
+ Density = 0.9888
+ DV/DL = -65.0227
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 293.05 PRESS = 0.0
+ Etot = -15633.2440 EKtot = 3477.1345 EPtot = -19110.3785
+ BOND = 14.4972 ANGLE = 28.9897 DIHED = 20.9823
+ 1-4 NB = 14.7545 1-4 EEL = -670.2179 VDWAALS = 2763.4644
+ EELEC = -21282.8487 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60249.3345
+ Density = 0.9846
+ DV/DL = -59.7870
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 293.05 PRESS = 0.0
+ Etot = -15633.2440 EKtot = 3477.1345 EPtot = -19110.3785
+ BOND = 14.4972 ANGLE = 28.9897 DIHED = 20.9823
+ 1-4 NB = 14.7545 1-4 EEL = -670.2179 VDWAALS = 2763.4644
+ EELEC = -21282.8487 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60249.3345
+ Density = 0.9846
+ DV/DL = -59.7870
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 295.04 PRESS = 0.0
+ Etot = -15479.5431 EKtot = 3500.7805 EPtot = -18980.3236
+ BOND = 18.5684 ANGLE = 24.5404 DIHED = 24.0519
+ 1-4 NB = 14.1678 1-4 EEL = -663.1732 VDWAALS = 2771.2587
+ EELEC = -21169.7376 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60100.0342
+ Density = 0.9871
+ DV/DL = -64.0852
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 295.04 PRESS = 0.0
+ Etot = -15479.5431 EKtot = 3500.7805 EPtot = -18980.3236
+ BOND = 18.5684 ANGLE = 24.5404 DIHED = 24.0519
+ 1-4 NB = 14.1678 1-4 EEL = -663.1732 VDWAALS = 2771.2587
+ EELEC = -21169.7376 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60100.0342
+ Density = 0.9871
+ DV/DL = -64.0852
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 298.78 PRESS = 0.0
+ Etot = -15467.0179 EKtot = 3545.1738 EPtot = -19012.1918
+ BOND = 22.7899 ANGLE = 23.7997 DIHED = 16.4269
+ 1-4 NB = 15.8747 1-4 EEL = -666.8310 VDWAALS = 2823.4815
+ EELEC = -21247.7334 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60381.6732
+ Density = 0.9825
+ DV/DL = -56.8870
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 298.78 PRESS = 0.0
+ Etot = -15467.0179 EKtot = 3545.1738 EPtot = -19012.1918
+ BOND = 22.7899 ANGLE = 23.7997 DIHED = 16.4269
+ 1-4 NB = 15.8747 1-4 EEL = -666.8310 VDWAALS = 2823.4815
+ EELEC = -21247.7334 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60381.6732
+ Density = 0.9825
+ DV/DL = -56.8870
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 299.23 PRESS = 0.0
+ Etot = -15547.2335 EKtot = 3550.4983 EPtot = -19097.7318
+ BOND = 16.5066 ANGLE = 25.5926 DIHED = 23.9416
+ 1-4 NB = 16.5264 1-4 EEL = -667.1195 VDWAALS = 2837.5152
+ EELEC = -21350.6947 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.9504
+ Density = 0.9855
+ DV/DL = -53.3178
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 299.23 PRESS = 0.0
+ Etot = -15547.2335 EKtot = 3550.4983 EPtot = -19097.7318
+ BOND = 16.5066 ANGLE = 25.5926 DIHED = 23.9416
+ 1-4 NB = 16.5264 1-4 EEL = -667.1195 VDWAALS = 2837.5152
+ EELEC = -21350.6947 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.9504
+ Density = 0.9855
+ DV/DL = -53.3178
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 298.17 PRESS = 0.0
+ Etot = -15414.0433 EKtot = 3537.9824 EPtot = -18952.0257
+ BOND = 22.0387 ANGLE = 29.0360 DIHED = 24.0033
+ 1-4 NB = 13.7558 1-4 EEL = -661.8842 VDWAALS = 2781.7279
+ EELEC = -21160.7031 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.4208
+ Density = 0.9820
+ DV/DL = -57.8891
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 298.17 PRESS = 0.0
+ Etot = -15414.0433 EKtot = 3537.9824 EPtot = -18952.0257
+ BOND = 22.0387 ANGLE = 29.0360 DIHED = 24.0033
+ 1-4 NB = 13.7558 1-4 EEL = -661.8842 VDWAALS = 2781.7279
+ EELEC = -21160.7031 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.4208
+ Density = 0.9820
+ DV/DL = -57.8891
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 305.69 PRESS = 0.0
+ Etot = -15391.0489 EKtot = 3627.2148 EPtot = -19018.2638
+ BOND = 15.9861 ANGLE = 18.4293 DIHED = 21.6442
+ 1-4 NB = 14.6499 1-4 EEL = -663.7705 VDWAALS = 2821.5403
+ EELEC = -21246.7430 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60233.0260
+ Density = 0.9849
+ DV/DL = -60.9547
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 305.69 PRESS = 0.0
+ Etot = -15391.0489 EKtot = 3627.2148 EPtot = -19018.2638
+ BOND = 15.9861 ANGLE = 18.4293 DIHED = 21.6442
+ 1-4 NB = 14.6499 1-4 EEL = -663.7705 VDWAALS = 2821.5403
+ EELEC = -21246.7430 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60233.0260
+ Density = 0.9849
+ DV/DL = -60.9547
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 291.05 PRESS = 0.0
+ Etot = -15570.2893 EKtot = 3453.4111 EPtot = -19023.7004
+ BOND = 21.6864 ANGLE = 28.1964 DIHED = 23.8022
+ 1-4 NB = 17.5938 1-4 EEL = -665.8301 VDWAALS = 2806.8452
+ EELEC = -21255.9943 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.7490
+ Density = 0.9898
+ DV/DL = -63.2295
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 291.05 PRESS = 0.0
+ Etot = -15570.2893 EKtot = 3453.4111 EPtot = -19023.7004
+ BOND = 21.6864 ANGLE = 28.1964 DIHED = 23.8022
+ 1-4 NB = 17.5938 1-4 EEL = -665.8301 VDWAALS = 2806.8452
+ EELEC = -21255.9943 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.7490
+ Density = 0.9898
+ DV/DL = -63.2295
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 299.19 PRESS = 0.0
+ Etot = -15478.0175 EKtot = 3550.0898 EPtot = -19028.1073
+ BOND = 12.3754 ANGLE = 25.7920 DIHED = 20.6213
+ 1-4 NB = 16.0697 1-4 EEL = -667.5299 VDWAALS = 2933.1001
+ EELEC = -21368.5359 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.9797
+ Density = 0.9889
+ DV/DL = -56.7111
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 299.19 PRESS = 0.0
+ Etot = -15478.0175 EKtot = 3550.0898 EPtot = -19028.1073
+ BOND = 12.3754 ANGLE = 25.7920 DIHED = 20.6213
+ 1-4 NB = 16.0697 1-4 EEL = -667.5299 VDWAALS = 2933.1001
+ EELEC = -21368.5359 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.9797
+ Density = 0.9889
+ DV/DL = -56.7111
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 297.20 PRESS = 0.0
+ Etot = -15592.8325 EKtot = 3526.4111 EPtot = -19119.2436
+ BOND = 16.4362 ANGLE = 19.1676 DIHED = 14.7219
+ 1-4 NB = 15.6833 1-4 EEL = -661.4216 VDWAALS = 2834.5545
+ EELEC = -21358.3856 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.5087
+ Density = 0.9860
+ DV/DL = -53.7116
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 297.20 PRESS = 0.0
+ Etot = -15592.8325 EKtot = 3526.4111 EPtot = -19119.2436
+ BOND = 16.4362 ANGLE = 19.1676 DIHED = 14.7219
+ 1-4 NB = 15.6833 1-4 EEL = -661.4216 VDWAALS = 2834.5545
+ EELEC = -21358.3856 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.5087
+ Density = 0.9860
+ DV/DL = -53.7116
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 295.90 PRESS = 0.0
+ Etot = -15659.0904 EKtot = 3511.0508 EPtot = -19170.1412
+ BOND = 21.5888 ANGLE = 24.5099 DIHED = 24.3092
+ 1-4 NB = 15.2800 1-4 EEL = -665.7503 VDWAALS = 2884.1443
+ EELEC = -21474.2231 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.7129
+ Density = 0.9966
+ DV/DL = -59.2265
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 295.90 PRESS = 0.0
+ Etot = -15659.0906 EKtot = 3511.0505 EPtot = -19170.1412
+ BOND = 21.5888 ANGLE = 24.5099 DIHED = 24.3092
+ 1-4 NB = 15.2800 1-4 EEL = -665.7503 VDWAALS = 2884.1443
+ EELEC = -21474.2231 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59523.7129
+ Density = 0.9966
+ DV/DL = -59.2265
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 296.50 PRESS = 0.0
+ Etot = -15530.5431 EKtot = 3518.0845 EPtot = -19048.6275
+ BOND = 27.5259 ANGLE = 27.9058 DIHED = 27.6821
+ 1-4 NB = 14.0706 1-4 EEL = -667.7321 VDWAALS = 2759.7114
+ EELEC = -21237.7913 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59562.0250
+ Density = 0.9960
+ DV/DL = -58.9062
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 296.50 PRESS = 0.0
+ Etot = -15530.5431 EKtot = 3518.0845 EPtot = -19048.6275
+ BOND = 27.5259 ANGLE = 27.9058 DIHED = 27.6821
+ 1-4 NB = 14.0706 1-4 EEL = -667.7321 VDWAALS = 2759.7114
+ EELEC = -21237.7913 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59562.0250
+ Density = 0.9960
+ DV/DL = -58.9062
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.45 PRESS = 0.0
+ Etot = -15526.2631 EKtot = 3529.4375 EPtot = -19055.7006
+ BOND = 21.2180 ANGLE = 24.0331 DIHED = 22.4815
+ 1-4 NB = 15.5594 1-4 EEL = -665.7590 VDWAALS = 2788.5456
+ EELEC = -21261.7792 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.8052
+ Density = 0.9881
+ DV/DL = -58.9992
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.94 PRESS = 0.0
+ Etot = 76.7356 EKtot = 46.7012 EPtot = 60.5908
+ BOND = 4.1669 ANGLE = 3.9440 DIHED = 4.0921
+ 1-4 NB = 1.4583 1-4 EEL = 4.4085 VDWAALS = 66.3605
+ EELEC = 99.9447 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 254.3922
+ Density = 0.0042
+ DV/DL = 3.8366
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.45 PRESS = 0.0
+ Etot = -15526.2631 EKtot = 3529.4375 EPtot = -19055.7006
+ BOND = 21.2180 ANGLE = 24.0331 DIHED = 22.4815
+ 1-4 NB = 15.5594 1-4 EEL = -665.7590 VDWAALS = 2788.5456
+ EELEC = -21261.7792 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.8052
+ Density = 0.9881
+ DV/DL = -58.9992
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.94 PRESS = 0.0
+ Etot = 76.7356 EKtot = 46.7012 EPtot = 60.5908
+ BOND = 4.1669 ANGLE = 3.9440 DIHED = 4.0921
+ 1-4 NB = 1.4583 1-4 EEL = 4.4085 VDWAALS = 66.3605
+ EELEC = 99.9447 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 254.3922
+ Density = 0.0042
+ DV/DL = 3.8366
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.94 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -58.4096
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -58.4096
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 296.25 PRESS = 0.0
+ Etot = -15634.7173 EKtot = 3515.1416 EPtot = -19149.8589
+ BOND = 18.6756 ANGLE = 20.5151 DIHED = 28.5431
+ 1-4 NB = 15.3519 1-4 EEL = -668.6847 VDWAALS = 2778.3457
+ EELEC = -21342.6056 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60334.6960
+ Density = 0.9832
+ DV/DL = -57.1042
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 296.25 PRESS = 0.0
+ Etot = -15634.7173 EKtot = 3515.1416 EPtot = -19149.8589
+ BOND = 18.6756 ANGLE = 20.5151 DIHED = 28.5431
+ 1-4 NB = 15.3519 1-4 EEL = -668.6847 VDWAALS = 2778.3457
+ EELEC = -21342.6056 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60334.6960
+ Density = 0.9832
+ DV/DL = -57.1042
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 298.45 PRESS = 0.0
+ Etot = -15474.4228 EKtot = 3541.2378 EPtot = -19015.6606
+ BOND = 19.1076 ANGLE = 27.6407 DIHED = 20.1708
+ 1-4 NB = 16.1676 1-4 EEL = -667.1538 VDWAALS = 2745.7954
+ EELEC = -21177.3888 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60237.4030
+ Density = 0.9848
+ DV/DL = -62.1481
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 298.45 PRESS = 0.0
+ Etot = -15474.4228 EKtot = 3541.2378 EPtot = -19015.6606
+ BOND = 19.1076 ANGLE = 27.6407 DIHED = 20.1708
+ 1-4 NB = 16.1676 1-4 EEL = -667.1538 VDWAALS = 2745.7954
+ EELEC = -21177.3888 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60237.4030
+ Density = 0.9848
+ DV/DL = -62.1481
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 287.29 PRESS = 0.0
+ Etot = -15617.7734 EKtot = 3408.8975 EPtot = -19026.6708
+ BOND = 21.5935 ANGLE = 25.8789 DIHED = 19.2190
+ 1-4 NB = 15.5723 1-4 EEL = -661.6637 VDWAALS = 2735.5343
+ EELEC = -21182.8053 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.2842
+ Density = 0.9861
+ DV/DL = -60.0338
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 287.29 PRESS = 0.0
+ Etot = -15617.7734 EKtot = 3408.8975 EPtot = -19026.6708
+ BOND = 21.5935 ANGLE = 25.8789 DIHED = 19.2190
+ 1-4 NB = 15.5723 1-4 EEL = -661.6637 VDWAALS = 2735.5343
+ EELEC = -21182.8053 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60158.2842
+ Density = 0.9861
+ DV/DL = -60.0338
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 296.72 PRESS = 0.0
+ Etot = -15613.8626 EKtot = 3520.7720 EPtot = -19134.6346
+ BOND = 17.6645 ANGLE = 24.2392 DIHED = 25.1101
+ 1-4 NB = 15.6556 1-4 EEL = -667.3328 VDWAALS = 2738.0905
+ EELEC = -21288.0616 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59638.7704
+ Density = 0.9947
+ DV/DL = -61.3663
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 296.72 PRESS = 0.0
+ Etot = -15613.8626 EKtot = 3520.7720 EPtot = -19134.6346
+ BOND = 17.6645 ANGLE = 24.2392 DIHED = 25.1101
+ 1-4 NB = 15.6556 1-4 EEL = -667.3328 VDWAALS = 2738.0905
+ EELEC = -21288.0616 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59638.7704
+ Density = 0.9947
+ DV/DL = -61.3663
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 294.14 PRESS = 0.0
+ Etot = -15397.0163 EKtot = 3490.1299 EPtot = -18887.1461
+ BOND = 28.7804 ANGLE = 29.4673 DIHED = 19.2711
+ 1-4 NB = 16.2110 1-4 EEL = -661.7836 VDWAALS = 2856.7482
+ EELEC = -21175.8405 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59943.8554
+ Density = 0.9896
+ DV/DL = -59.7240
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 294.14 PRESS = 0.0
+ Etot = -15397.0163 EKtot = 3490.1299 EPtot = -18887.1461
+ BOND = 28.7804 ANGLE = 29.4673 DIHED = 19.2711
+ 1-4 NB = 16.2110 1-4 EEL = -661.7836 VDWAALS = 2856.7482
+ EELEC = -21175.8405 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59943.8554
+ Density = 0.9896
+ DV/DL = -59.7240
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 299.54 PRESS = 0.0
+ Etot = -15589.3257 EKtot = 3554.1709 EPtot = -19143.4966
+ BOND = 23.2897 ANGLE = 32.8650 DIHED = 19.0057
+ 1-4 NB = 15.4900 1-4 EEL = -663.0740 VDWAALS = 2939.4894
+ EELEC = -21510.5624 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59840.5183
+ Density = 0.9914
+ DV/DL = -55.3792
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 299.54 PRESS = 0.0
+ Etot = -15589.3257 EKtot = 3554.1709 EPtot = -19143.4966
+ BOND = 23.2897 ANGLE = 32.8650 DIHED = 19.0057
+ 1-4 NB = 15.4900 1-4 EEL = -663.0740 VDWAALS = 2939.4894
+ EELEC = -21510.5624 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59840.5183
+ Density = 0.9914
+ DV/DL = -55.3792
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 295.98 PRESS = 0.0
+ Etot = -15636.0868 EKtot = 3511.9004 EPtot = -19147.9872
+ BOND = 20.5444 ANGLE = 21.3103 DIHED = 23.1861
+ 1-4 NB = 14.0624 1-4 EEL = -656.9160 VDWAALS = 2671.0082
+ EELEC = -21241.1825 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59352.6472
+ Density = 0.9995
+ DV/DL = -55.4491
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 295.98 PRESS = 0.0
+ Etot = -15636.0868 EKtot = 3511.9004 EPtot = -19147.9872
+ BOND = 20.5444 ANGLE = 21.3103 DIHED = 23.1861
+ 1-4 NB = 14.0624 1-4 EEL = -656.9160 VDWAALS = 2671.0082
+ EELEC = -21241.1825 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59352.6472
+ Density = 0.9995
+ DV/DL = -55.4491
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 300.64 PRESS = 0.0
+ Etot = -15427.7677 EKtot = 3567.2373 EPtot = -18995.0050
+ BOND = 22.3265 ANGLE = 24.6068 DIHED = 21.5170
+ 1-4 NB = 17.8501 1-4 EEL = -669.6814 VDWAALS = 2715.8584
+ EELEC = -21127.4823 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59779.7059
+ Density = 0.9924
+ DV/DL = -59.1576
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 300.64 PRESS = 0.0
+ Etot = -15427.7677 EKtot = 3567.2373 EPtot = -18995.0050
+ BOND = 22.3265 ANGLE = 24.6068 DIHED = 21.5170
+ 1-4 NB = 17.8501 1-4 EEL = -669.6814 VDWAALS = 2715.8584
+ EELEC = -21127.4823 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59779.7059
+ Density = 0.9924
+ DV/DL = -59.1576
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 294.67 PRESS = 0.0
+ Etot = -15606.2668 EKtot = 3496.3896 EPtot = -19102.6564
+ BOND = 19.1310 ANGLE = 20.2961 DIHED = 28.5198
+ 1-4 NB = 17.7228 1-4 EEL = -668.4000 VDWAALS = 2804.5683
+ EELEC = -21324.4944 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.1797
+ Density = 0.9840
+ DV/DL = -56.9194
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 294.67 PRESS = 0.0
+ Etot = -15606.2668 EKtot = 3496.3896 EPtot = -19102.6564
+ BOND = 19.1310 ANGLE = 20.2961 DIHED = 28.5198
+ 1-4 NB = 17.7228 1-4 EEL = -668.4000 VDWAALS = 2804.5683
+ EELEC = -21324.4944 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.1797
+ Density = 0.9840
+ DV/DL = -56.9194
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 296.03 PRESS = 0.0
+ Etot = -15521.9689 EKtot = 3512.5569 EPtot = -19034.5258
+ BOND = 14.9378 ANGLE = 28.1581 DIHED = 18.5280
+ 1-4 NB = 18.3813 1-4 EEL = -666.4966 VDWAALS = 2772.0163
+ EELEC = -21220.0506 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60322.5109
+ Density = 0.9834
+ DV/DL = -53.6305
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 296.03 PRESS = 0.0
+ Etot = -15521.9689 EKtot = 3512.5569 EPtot = -19034.5258
+ BOND = 14.9378 ANGLE = 28.1581 DIHED = 18.5280
+ 1-4 NB = 18.3813 1-4 EEL = -666.4966 VDWAALS = 2772.0163
+ EELEC = -21220.0506 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60322.5109
+ Density = 0.9834
+ DV/DL = -53.6305
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 304.87 PRESS = 0.0
+ Etot = -15396.9952 EKtot = 3617.4001 EPtot = -19014.3954
+ BOND = 23.9667 ANGLE = 28.6806 DIHED = 21.4309
+ 1-4 NB = 17.8564 1-4 EEL = -668.4020 VDWAALS = 2651.4645
+ EELEC = -21089.3925 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.9750
+ Density = 0.9831
+ DV/DL = -63.2058
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 304.87 PRESS = 0.0
+ Etot = -15396.9952 EKtot = 3617.4001 EPtot = -19014.3954
+ BOND = 23.9667 ANGLE = 28.6806 DIHED = 21.4309
+ 1-4 NB = 17.8564 1-4 EEL = -668.4020 VDWAALS = 2651.4645
+ EELEC = -21089.3925 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60344.9750
+ Density = 0.9831
+ DV/DL = -63.2058
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 295.54 PRESS = 0.0
+ Etot = -15455.9776 EKtot = 3506.7695 EPtot = -18962.7471
+ BOND = 22.7377 ANGLE = 18.3866 DIHED = 16.7383
+ 1-4 NB = 16.2734 1-4 EEL = -668.2630 VDWAALS = 2811.6467
+ EELEC = -21180.2668 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.0922
+ Density = 0.9852
+ DV/DL = -52.8459
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 295.54 PRESS = 0.0
+ Etot = -15455.9776 EKtot = 3506.7695 EPtot = -18962.7471
+ BOND = 22.7377 ANGLE = 18.3866 DIHED = 16.7383
+ 1-4 NB = 16.2734 1-4 EEL = -668.2630 VDWAALS = 2811.6467
+ EELEC = -21180.2668 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60215.0922
+ Density = 0.9852
+ DV/DL = -52.8459
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 291.12 PRESS = 0.0
+ Etot = -15446.2068 EKtot = 3454.3132 EPtot = -18900.5200
+ BOND = 17.5356 ANGLE = 33.0303 DIHED = 28.3377
+ 1-4 NB = 14.5089 1-4 EEL = -670.1376 VDWAALS = 2762.9262
+ EELEC = -21086.7212 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59391.7512
+ Density = 0.9988
+ DV/DL = -57.1619
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 291.12 PRESS = 0.0
+ Etot = -15446.2068 EKtot = 3454.3132 EPtot = -18900.5200
+ BOND = 17.5356 ANGLE = 33.0303 DIHED = 28.3377
+ 1-4 NB = 14.5089 1-4 EEL = -670.1376 VDWAALS = 2762.9262
+ EELEC = -21086.7212 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59391.7512
+ Density = 0.9988
+ DV/DL = -57.1619
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 297.48 PRESS = 0.0
+ Etot = -15560.8408 EKtot = 3529.7083 EPtot = -19090.5491
+ BOND = 22.2263 ANGLE = 27.1305 DIHED = 22.3633
+ 1-4 NB = 16.5152 1-4 EEL = -664.5781 VDWAALS = 2772.6225
+ EELEC = -21286.8287 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59841.5685
+ Density = 0.9913
+ DV/DL = -64.0267
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 297.48 PRESS = 0.0
+ Etot = -15560.8408 EKtot = 3529.7083 EPtot = -19090.5491
+ BOND = 22.2263 ANGLE = 27.1305 DIHED = 22.3633
+ 1-4 NB = 16.5152 1-4 EEL = -664.5781 VDWAALS = 2772.6225
+ EELEC = -21286.8287 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59841.5685
+ Density = 0.9913
+ DV/DL = -64.0267
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 298.86 PRESS = 0.0
+ Etot = -15462.8678 EKtot = 3546.0842 EPtot = -19008.9521
+ BOND = 24.3729 ANGLE = 21.9203 DIHED = 19.4498
+ 1-4 NB = 15.5825 1-4 EEL = -663.0558 VDWAALS = 2865.9062
+ EELEC = -21293.1280 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59742.5354
+ Density = 0.9930
+ DV/DL = -63.0966
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 298.86 PRESS = 0.0
+ Etot = -15462.8678 EKtot = 3546.0842 EPtot = -19008.9521
+ BOND = 24.3729 ANGLE = 21.9203 DIHED = 19.4498
+ 1-4 NB = 15.5825 1-4 EEL = -663.0558 VDWAALS = 2865.9062
+ EELEC = -21293.1280 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59742.5354
+ Density = 0.9930
+ DV/DL = -63.0966
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 293.12 PRESS = 0.0
+ Etot = -15482.4419 EKtot = 3477.9946 EPtot = -18960.4366
+ BOND = 21.0300 ANGLE = 23.5598 DIHED = 20.2760
+ 1-4 NB = 16.1117 1-4 EEL = -662.8450 VDWAALS = 2766.8241
+ EELEC = -21145.3931 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59688.2538
+ Density = 0.9939
+ DV/DL = -60.0656
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 293.12 PRESS = 0.0
+ Etot = -15482.4419 EKtot = 3477.9946 EPtot = -18960.4366
+ BOND = 21.0300 ANGLE = 23.5598 DIHED = 20.2760
+ 1-4 NB = 16.1117 1-4 EEL = -662.8450 VDWAALS = 2766.8241
+ EELEC = -21145.3931 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59688.2538
+ Density = 0.9939
+ DV/DL = -60.0656
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 296.79 PRESS = 0.0
+ Etot = -15568.7639 EKtot = 3521.6226 EPtot = -19090.3864
+ BOND = 25.5721 ANGLE = 27.7614 DIHED = 26.6355
+ 1-4 NB = 15.4010 1-4 EEL = -671.3268 VDWAALS = 2775.3660
+ EELEC = -21289.7956 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59486.9582
+ Density = 0.9973
+ DV/DL = -54.0516
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 296.79 PRESS = 0.0
+ Etot = -15568.7639 EKtot = 3521.6226 EPtot = -19090.3864
+ BOND = 25.5721 ANGLE = 27.7614 DIHED = 26.6355
+ 1-4 NB = 15.4010 1-4 EEL = -671.3268 VDWAALS = 2775.3660
+ EELEC = -21289.7956 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59486.9582
+ Density = 0.9973
+ DV/DL = -54.0516
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 293.55 PRESS = 0.0
+ Etot = -15681.3017 EKtot = 3483.1182 EPtot = -19164.4199
+ BOND = 17.1201 ANGLE = 25.7794 DIHED = 20.4175
+ 1-4 NB = 17.3979 1-4 EEL = -664.7313 VDWAALS = 2736.7046
+ EELEC = -21317.1080 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59379.7246
+ Density = 0.9991
+ DV/DL = -61.2527
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 293.55 PRESS = 0.0
+ Etot = -15681.3017 EKtot = 3483.1182 EPtot = -19164.4199
+ BOND = 17.1201 ANGLE = 25.7794 DIHED = 20.4175
+ 1-4 NB = 17.3979 1-4 EEL = -664.7313 VDWAALS = 2736.7046
+ EELEC = -21317.1080 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59379.7246
+ Density = 0.9991
+ DV/DL = -61.2527
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 300.91 PRESS = 0.0
+ Etot = -15564.6268 EKtot = 3570.4292 EPtot = -19135.0560
+ BOND = 23.6262 ANGLE = 26.5747 DIHED = 25.5541
+ 1-4 NB = 15.2208 1-4 EEL = -668.5921 VDWAALS = 2776.8734
+ EELEC = -21334.3132 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.1961
+ Density = 0.9889
+ DV/DL = -61.5663
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 300.91 PRESS = 0.0
+ Etot = -15564.6268 EKtot = 3570.4292 EPtot = -19135.0560
+ BOND = 23.6262 ANGLE = 26.5747 DIHED = 25.5541
+ 1-4 NB = 15.2208 1-4 EEL = -668.5921 VDWAALS = 2776.8734
+ EELEC = -21334.3132 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59987.1961
+ Density = 0.9889
+ DV/DL = -61.5663
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 300.94 PRESS = 0.0
+ Etot = -15470.7371 EKtot = 3570.8237 EPtot = -19041.5609
+ BOND = 14.8428 ANGLE = 32.2770 DIHED = 24.2733
+ 1-4 NB = 15.9532 1-4 EEL = -665.0656 VDWAALS = 2795.7364
+ EELEC = -21259.5779 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.9976
+ Density = 0.9893
+ DV/DL = -64.2241
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 300.94 PRESS = 0.0
+ Etot = -15470.7371 EKtot = 3570.8237 EPtot = -19041.5609
+ BOND = 14.8428 ANGLE = 32.2770 DIHED = 24.2733
+ 1-4 NB = 15.9532 1-4 EEL = -665.0656 VDWAALS = 2795.7364
+ EELEC = -21259.5779 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59965.9976
+ Density = 0.9893
+ DV/DL = -64.2241
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 296.46 PRESS = 0.0
+ Etot = -15587.7567 EKtot = 3517.6653 EPtot = -19105.4220
+ BOND = 22.3416 ANGLE = 23.3783 DIHED = 23.2099
+ 1-4 NB = 15.4398 1-4 EEL = -667.2947 VDWAALS = 2845.4347
+ EELEC = -21367.9317 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59874.2830
+ Density = 0.9908
+ DV/DL = -55.4320
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 296.46 PRESS = 0.0
+ Etot = -15587.7567 EKtot = 3517.6653 EPtot = -19105.4220
+ BOND = 22.3416 ANGLE = 23.3783 DIHED = 23.2099
+ 1-4 NB = 15.4398 1-4 EEL = -667.2947 VDWAALS = 2845.4347
+ EELEC = -21367.9317 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59874.2830
+ Density = 0.9908
+ DV/DL = -55.4320
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.47 PRESS = 0.0
+ Etot = -15461.9204 EKtot = 3565.1765 EPtot = -19027.0970
+ BOND = 25.0956 ANGLE = 23.5903 DIHED = 17.2436
+ 1-4 NB = 14.9457 1-4 EEL = -664.2115 VDWAALS = 2772.2944
+ EELEC = -21216.0551 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60672.8726
+ Density = 0.9778
+ DV/DL = -62.4456
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 300.47 PRESS = 0.0
+ Etot = -15461.9204 EKtot = 3565.1765 EPtot = -19027.0970
+ BOND = 25.0956 ANGLE = 23.5903 DIHED = 17.2436
+ 1-4 NB = 14.9457 1-4 EEL = -664.2115 VDWAALS = 2772.2944
+ EELEC = -21216.0551 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60672.8726
+ Density = 0.9778
+ DV/DL = -62.4456
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 303.09 PRESS = 0.0
+ Etot = -15540.5035 EKtot = 3596.3328 EPtot = -19136.8363
+ BOND = 22.0448 ANGLE = 17.0543 DIHED = 20.4825
+ 1-4 NB = 16.3227 1-4 EEL = -662.6780 VDWAALS = 2799.0001
+ EELEC = -21349.0628 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59862.9379
+ Density = 0.9910
+ DV/DL = -60.2731
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 303.09 PRESS = 0.0
+ Etot = -15540.5035 EKtot = 3596.3328 EPtot = -19136.8363
+ BOND = 22.0448 ANGLE = 17.0543 DIHED = 20.4825
+ 1-4 NB = 16.3227 1-4 EEL = -662.6780 VDWAALS = 2799.0001
+ EELEC = -21349.0628 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59862.9379
+ Density = 0.9910
+ DV/DL = -60.2731
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 295.31 PRESS = 0.0
+ Etot = -15574.5244 EKtot = 3503.9585 EPtot = -19078.4829
+ BOND = 18.6790 ANGLE = 28.9081 DIHED = 19.8539
+ 1-4 NB = 13.2343 1-4 EEL = -660.0131 VDWAALS = 2693.9429
+ EELEC = -21193.0879 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.9703
+ Density = 0.9897
+ DV/DL = -62.2329
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 295.31 PRESS = 0.0
+ Etot = -15574.5244 EKtot = 3503.9585 EPtot = -19078.4829
+ BOND = 18.6790 ANGLE = 28.9081 DIHED = 19.8539
+ 1-4 NB = 13.2343 1-4 EEL = -660.0131 VDWAALS = 2693.9429
+ EELEC = -21193.0879 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.9703
+ Density = 0.9897
+ DV/DL = -62.2329
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 287.92 PRESS = 0.0
+ Etot = -15649.9097 EKtot = 3416.3359 EPtot = -19066.2456
+ BOND = 27.9318 ANGLE = 17.3541 DIHED = 16.8008
+ 1-4 NB = 14.0871 1-4 EEL = -661.1933 VDWAALS = 2699.3091
+ EELEC = -21180.5352 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.5519
+ Density = 0.9898
+ DV/DL = -59.8326
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 287.92 PRESS = 0.0
+ Etot = -15649.9097 EKtot = 3416.3359 EPtot = -19066.2456
+ BOND = 27.9318 ANGLE = 17.3541 DIHED = 16.8008
+ 1-4 NB = 14.0871 1-4 EEL = -661.1933 VDWAALS = 2699.3091
+ EELEC = -21180.5352 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.5519
+ Density = 0.9898
+ DV/DL = -59.8326
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 298.83 PRESS = 0.0
+ Etot = -15435.1897 EKtot = 3545.7332 EPtot = -18980.9228
+ BOND = 19.2939 ANGLE = 18.5258 DIHED = 21.0776
+ 1-4 NB = 15.0541 1-4 EEL = -662.4686 VDWAALS = 2693.0550
+ EELEC = -21085.4605 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60137.2881
+ Density = 0.9865
+ DV/DL = -63.3619
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 298.83 PRESS = 0.0
+ Etot = -15435.1897 EKtot = 3545.7332 EPtot = -18980.9228
+ BOND = 19.2939 ANGLE = 18.5258 DIHED = 21.0776
+ 1-4 NB = 15.0541 1-4 EEL = -662.4686 VDWAALS = 2693.0550
+ EELEC = -21085.4605 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60137.2881
+ Density = 0.9865
+ DV/DL = -63.3619
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 303.66 PRESS = 0.0
+ Etot = -15415.9702 EKtot = 3603.1125 EPtot = -19019.0828
+ BOND = 17.2525 ANGLE = 21.6715 DIHED = 24.0704
+ 1-4 NB = 15.6703 1-4 EEL = -662.1975 VDWAALS = 2691.0928
+ EELEC = -21126.6428 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60507.6202
+ Density = 0.9804
+ DV/DL = -60.5836
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 303.66 PRESS = 0.0
+ Etot = -15415.9702 EKtot = 3603.1125 EPtot = -19019.0828
+ BOND = 17.2525 ANGLE = 21.6715 DIHED = 24.0704
+ 1-4 NB = 15.6703 1-4 EEL = -662.1975 VDWAALS = 2691.0928
+ EELEC = -21126.6428 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60507.6202
+ Density = 0.9804
+ DV/DL = -60.5836
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 299.48 PRESS = 0.0
+ Etot = -15451.4546 EKtot = 3553.4275 EPtot = -19004.8821
+ BOND = 19.3045 ANGLE = 20.2985 DIHED = 23.6175
+ 1-4 NB = 15.7332 1-4 EEL = -668.3996 VDWAALS = 2830.2747
+ EELEC = -21245.7108 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.1193
+ Density = 0.9868
+ DV/DL = -63.5915
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 299.48 PRESS = 0.0
+ Etot = -15451.4546 EKtot = 3553.4275 EPtot = -19004.8821
+ BOND = 19.3045 ANGLE = 20.2985 DIHED = 23.6175
+ 1-4 NB = 15.7332 1-4 EEL = -668.3996 VDWAALS = 2830.2747
+ EELEC = -21245.7108 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.1193
+ Density = 0.9868
+ DV/DL = -63.5915
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 290.33 PRESS = 0.0
+ Etot = -15606.0105 EKtot = 3444.8955 EPtot = -19050.9060
+ BOND = 20.3765 ANGLE = 28.3133 DIHED = 22.3735
+ 1-4 NB = 14.8897 1-4 EEL = -657.9567 VDWAALS = 2728.0407
+ EELEC = -21206.9429 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.7275
+ Density = 0.9883
+ DV/DL = -54.1662
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 290.33 PRESS = 0.0
+ Etot = -15606.0105 EKtot = 3444.8955 EPtot = -19050.9060
+ BOND = 20.3765 ANGLE = 28.3133 DIHED = 22.3735
+ 1-4 NB = 14.8897 1-4 EEL = -657.9567 VDWAALS = 2728.0407
+ EELEC = -21206.9429 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.7275
+ Density = 0.9883
+ DV/DL = -54.1662
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 303.76 PRESS = 0.0
+ Etot = -15375.4788 EKtot = 3604.2310 EPtot = -18979.7097
+ BOND = 16.7745 ANGLE = 19.3001 DIHED = 21.7088
+ 1-4 NB = 14.9435 1-4 EEL = -666.3493 VDWAALS = 2651.2660
+ EELEC = -21037.3534 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60794.8702
+ Density = 0.9758
+ DV/DL = -57.3127
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 303.76 PRESS = 0.0
+ Etot = -15375.4788 EKtot = 3604.2310 EPtot = -18979.7097
+ BOND = 16.7745 ANGLE = 19.3001 DIHED = 21.7088
+ 1-4 NB = 14.9435 1-4 EEL = -666.3493 VDWAALS = 2651.2660
+ EELEC = -21037.3534 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60794.8702
+ Density = 0.9758
+ DV/DL = -57.3127
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 299.13 PRESS = 0.0
+ Etot = -15449.5760 EKtot = 3549.3882 EPtot = -18998.9642
+ BOND = 17.4177 ANGLE = 20.7594 DIHED = 25.0332
+ 1-4 NB = 13.8796 1-4 EEL = -660.1210 VDWAALS = 2780.0532
+ EELEC = -21195.9863 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60880.6455
+ Density = 0.9744
+ DV/DL = -63.0767
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 299.13 PRESS = 0.0
+ Etot = -15449.5760 EKtot = 3549.3882 EPtot = -18998.9642
+ BOND = 17.4177 ANGLE = 20.7594 DIHED = 25.0332
+ 1-4 NB = 13.8796 1-4 EEL = -660.1210 VDWAALS = 2780.0532
+ EELEC = -21195.9863 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60880.6455
+ Density = 0.9744
+ DV/DL = -63.0767
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 298.13 PRESS = 0.0
+ Etot = -15488.6967 EKtot = 3537.4194 EPtot = -19026.1162
+ BOND = 19.4345 ANGLE = 22.5218 DIHED = 24.4818
+ 1-4 NB = 14.3200 1-4 EEL = -661.3820 VDWAALS = 2749.0059
+ EELEC = -21194.4982 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.9289
+ Density = 0.9904
+ DV/DL = -62.7240
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 298.13 PRESS = 0.0
+ Etot = -15488.6967 EKtot = 3537.4194 EPtot = -19026.1162
+ BOND = 19.4345 ANGLE = 22.5218 DIHED = 24.4818
+ 1-4 NB = 14.3200 1-4 EEL = -661.3820 VDWAALS = 2749.0059
+ EELEC = -21194.4982 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.9289
+ Density = 0.9904
+ DV/DL = -62.7240
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 299.30 PRESS = 0.0
+ Etot = -15578.2491 EKtot = 3551.3792 EPtot = -19129.6283
+ BOND = 18.1644 ANGLE = 19.2089 DIHED = 24.2399
+ 1-4 NB = 16.3410 1-4 EEL = -663.3798 VDWAALS = 2742.7045
+ EELEC = -21286.9073 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.7352
+ Density = 0.9893
+ DV/DL = -60.5595
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 299.30 PRESS = 0.0
+ Etot = -15578.2491 EKtot = 3551.3792 EPtot = -19129.6283
+ BOND = 18.1644 ANGLE = 19.2089 DIHED = 24.2399
+ 1-4 NB = 16.3410 1-4 EEL = -663.3798 VDWAALS = 2742.7045
+ EELEC = -21286.9073 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.7352
+ Density = 0.9893
+ DV/DL = -60.5595
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 299.14 PRESS = 0.0
+ Etot = -15572.9378 EKtot = 3549.5059 EPtot = -19122.4437
+ BOND = 24.8415 ANGLE = 24.9214 DIHED = 27.7204
+ 1-4 NB = 17.8871 1-4 EEL = -668.8087 VDWAALS = 2793.1861
+ EELEC = -21342.1916 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59782.8893
+ Density = 0.9923
+ DV/DL = -58.9717
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 299.14 PRESS = 0.0
+ Etot = -15572.9378 EKtot = 3549.5059 EPtot = -19122.4437
+ BOND = 24.8415 ANGLE = 24.9214 DIHED = 27.7204
+ 1-4 NB = 17.8871 1-4 EEL = -668.8087 VDWAALS = 2793.1861
+ EELEC = -21342.1916 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59782.8893
+ Density = 0.9923
+ DV/DL = -58.9717
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 301.04 PRESS = 0.0
+ Etot = -15575.9401 EKtot = 3571.9424 EPtot = -19147.8825
+ BOND = 20.1708 ANGLE = 30.1749 DIHED = 27.0715
+ 1-4 NB = 14.2269 1-4 EEL = -658.9238 VDWAALS = 2777.8963
+ EELEC = -21358.4990 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59556.9691
+ Density = 0.9961
+ DV/DL = -62.8262
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 301.04 PRESS = 0.0
+ Etot = -15575.9401 EKtot = 3571.9424 EPtot = -19147.8825
+ BOND = 20.1708 ANGLE = 30.1749 DIHED = 27.0715
+ 1-4 NB = 14.2269 1-4 EEL = -658.9238 VDWAALS = 2777.8963
+ EELEC = -21358.4990 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59556.9691
+ Density = 0.9961
+ DV/DL = -62.8262
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 300.00 PRESS = 0.0
+ Etot = -15363.2434 EKtot = 3559.7080 EPtot = -18922.9514
+ BOND = 10.7547 ANGLE = 23.2945 DIHED = 25.1755
+ 1-4 NB = 14.4411 1-4 EEL = -662.6066 VDWAALS = 2765.3009
+ EELEC = -21099.3115 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.9716
+ Density = 0.9827
+ DV/DL = -62.5603
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 300.00 PRESS = 0.0
+ Etot = -15363.2434 EKtot = 3559.7080 EPtot = -18922.9514
+ BOND = 10.7547 ANGLE = 23.2945 DIHED = 25.1755
+ 1-4 NB = 14.4411 1-4 EEL = -662.6066 VDWAALS = 2765.3009
+ EELEC = -21099.3115 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.9716
+ Density = 0.9827
+ DV/DL = -62.5603
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 298.87 PRESS = 0.0
+ Etot = -15382.6935 EKtot = 3546.2927 EPtot = -18928.9862
+ BOND = 22.6621 ANGLE = 26.7834 DIHED = 27.1120
+ 1-4 NB = 13.2443 1-4 EEL = -664.1748 VDWAALS = 2664.7482
+ EELEC = -21019.3614 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.5243
+ Density = 0.9840
+ DV/DL = -58.3483
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 298.87 PRESS = 0.0
+ Etot = -15382.6935 EKtot = 3546.2927 EPtot = -18928.9862
+ BOND = 22.6621 ANGLE = 26.7834 DIHED = 27.1120
+ 1-4 NB = 13.2443 1-4 EEL = -664.1748 VDWAALS = 2664.7482
+ EELEC = -21019.3614 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.5243
+ Density = 0.9840
+ DV/DL = -58.3483
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 298.79 PRESS = 0.0
+ Etot = -15478.1787 EKtot = 3545.2925 EPtot = -19023.4712
+ BOND = 20.2341 ANGLE = 27.3422 DIHED = 22.0701
+ 1-4 NB = 17.1318 1-4 EEL = -668.8861 VDWAALS = 2777.5337
+ EELEC = -21218.8970 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60240.7128
+ Density = 0.9848
+ DV/DL = -64.6543
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 298.79 PRESS = 0.0
+ Etot = -15478.1787 EKtot = 3545.2925 EPtot = -19023.4712
+ BOND = 20.2341 ANGLE = 27.3422 DIHED = 22.0701
+ 1-4 NB = 17.1318 1-4 EEL = -668.8861 VDWAALS = 2777.5337
+ EELEC = -21218.8970 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60240.7128
+ Density = 0.9848
+ DV/DL = -64.6543
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 295.32 PRESS = 0.0
+ Etot = -15457.1360 EKtot = 3504.1143 EPtot = -18961.2503
+ BOND = 20.6660 ANGLE = 24.3727 DIHED = 20.9878
+ 1-4 NB = 17.8218 1-4 EEL = -662.6116 VDWAALS = 2618.2562
+ EELEC = -21000.7432 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59328.5246
+ Density = 0.9999
+ DV/DL = -61.1057
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 295.32 PRESS = 0.0
+ Etot = -15457.1360 EKtot = 3504.1143 EPtot = -18961.2503
+ BOND = 20.6660 ANGLE = 24.3727 DIHED = 20.9878
+ 1-4 NB = 17.8218 1-4 EEL = -662.6116 VDWAALS = 2618.2562
+ EELEC = -21000.7432 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59328.5246
+ Density = 0.9999
+ DV/DL = -61.1057
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 294.67 PRESS = 0.0
+ Etot = -15560.9063 EKtot = 3496.4270 EPtot = -19057.3333
+ BOND = 22.9631 ANGLE = 23.4707 DIHED = 20.8040
+ 1-4 NB = 18.0208 1-4 EEL = -670.1837 VDWAALS = 2663.5160
+ EELEC = -21135.9243 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.1773
+ Density = 0.9910
+ DV/DL = -66.2401
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 294.67 PRESS = 0.0
+ Etot = -15560.9063 EKtot = 3496.4270 EPtot = -19057.3333
+ BOND = 22.9631 ANGLE = 23.4707 DIHED = 20.8040
+ 1-4 NB = 18.0208 1-4 EEL = -670.1837 VDWAALS = 2663.5160
+ EELEC = -21135.9243 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.1773
+ Density = 0.9910
+ DV/DL = -66.2401
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 295.31 PRESS = 0.0
+ Etot = -15502.8685 EKtot = 3503.9746 EPtot = -19006.8431
+ BOND = 13.2678 ANGLE = 24.9969 DIHED = 24.3716
+ 1-4 NB = 15.5810 1-4 EEL = -665.3490 VDWAALS = 2744.9561
+ EELEC = -21164.6675 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60592.0462
+ Density = 0.9791
+ DV/DL = -61.5809
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 295.31 PRESS = 0.0
+ Etot = -15502.8685 EKtot = 3503.9746 EPtot = -19006.8431
+ BOND = 13.2678 ANGLE = 24.9969 DIHED = 24.3716
+ 1-4 NB = 15.5810 1-4 EEL = -665.3490 VDWAALS = 2744.9561
+ EELEC = -21164.6675 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60592.0462
+ Density = 0.9791
+ DV/DL = -61.5809
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 298.31 PRESS = 0.0
+ Etot = -15522.2248 EKtot = 3539.5847 EPtot = -19061.8095
+ BOND = 17.3732 ANGLE = 20.0391 DIHED = 19.7600
+ 1-4 NB = 16.2432 1-4 EEL = -667.2126 VDWAALS = 2842.3709
+ EELEC = -21310.3833 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60187.2284
+ Density = 0.9856
+ DV/DL = -58.4830
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 298.31 PRESS = 0.0
+ Etot = -15522.2248 EKtot = 3539.5847 EPtot = -19061.8095
+ BOND = 17.3732 ANGLE = 20.0391 DIHED = 19.7600
+ 1-4 NB = 16.2432 1-4 EEL = -667.2126 VDWAALS = 2842.3709
+ EELEC = -21310.3833 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60187.2284
+ Density = 0.9856
+ DV/DL = -58.4830
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 294.24 PRESS = 0.0
+ Etot = -15500.6319 EKtot = 3491.3181 EPtot = -18991.9500
+ BOND = 19.7860 ANGLE = 15.9725 DIHED = 17.9298
+ 1-4 NB = 14.4932 1-4 EEL = -666.9975 VDWAALS = 2822.4554
+ EELEC = -21215.5894 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.0219
+ Density = 0.9897
+ DV/DL = -54.4726
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 294.24 PRESS = 0.0
+ Etot = -15500.6319 EKtot = 3491.3181 EPtot = -18991.9500
+ BOND = 19.7860 ANGLE = 15.9725 DIHED = 17.9298
+ 1-4 NB = 14.4932 1-4 EEL = -666.9975 VDWAALS = 2822.4554
+ EELEC = -21215.5894 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.0219
+ Density = 0.9897
+ DV/DL = -54.4726
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 303.97 PRESS = 0.0
+ Etot = -15441.3442 EKtot = 3606.7292 EPtot = -19048.0734
+ BOND = 24.0526 ANGLE = 18.4036 DIHED = 17.8042
+ 1-4 NB = 15.3131 1-4 EEL = -658.9017 VDWAALS = 2763.4322
+ EELEC = -21228.1775 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.8005
+ Density = 0.9827
+ DV/DL = -59.0210
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 303.97 PRESS = 0.0
+ Etot = -15441.3442 EKtot = 3606.7292 EPtot = -19048.0734
+ BOND = 24.0526 ANGLE = 18.4036 DIHED = 17.8042
+ 1-4 NB = 15.3131 1-4 EEL = -658.9017 VDWAALS = 2763.4322
+ EELEC = -21228.1775 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.8005
+ Density = 0.9827
+ DV/DL = -59.0210
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 297.75 PRESS = 0.0
+ Etot = -15522.0447 EKtot = 3533.0156 EPtot = -19055.0603
+ BOND = 19.3809 ANGLE = 29.1666 DIHED = 29.8379
+ 1-4 NB = 14.1836 1-4 EEL = -672.2344 VDWAALS = 2785.6683
+ EELEC = -21261.0632 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60192.4681
+ Density = 0.9856
+ DV/DL = -63.9466
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 297.75 PRESS = 0.0
+ Etot = -15522.0447 EKtot = 3533.0156 EPtot = -19055.0603
+ BOND = 19.3809 ANGLE = 29.1666 DIHED = 29.8379
+ 1-4 NB = 14.1836 1-4 EEL = -672.2344 VDWAALS = 2785.6683
+ EELEC = -21261.0632 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60192.4681
+ Density = 0.9856
+ DV/DL = -63.9466
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 299.33 PRESS = 0.0
+ Etot = -15537.9586 EKtot = 3551.7566 EPtot = -19089.7152
+ BOND = 21.6465 ANGLE = 17.6964 DIHED = 26.1401
+ 1-4 NB = 17.6868 1-4 EEL = -670.1553 VDWAALS = 2770.4163
+ EELEC = -21273.1459 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.5757
+ Density = 0.9919
+ DV/DL = -65.0324
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 299.33 PRESS = 0.0
+ Etot = -15537.9586 EKtot = 3551.7566 EPtot = -19089.7152
+ BOND = 21.6465 ANGLE = 17.6964 DIHED = 26.1401
+ 1-4 NB = 17.6868 1-4 EEL = -670.1553 VDWAALS = 2770.4163
+ EELEC = -21273.1459 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.5757
+ Density = 0.9919
+ DV/DL = -65.0324
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 297.57 PRESS = 0.0
+ Etot = -15508.3279 EKtot = 3530.8079 EPtot = -19039.1358
+ BOND = 23.4536 ANGLE = 17.5427 DIHED = 29.0124
+ 1-4 NB = 15.4817 1-4 EEL = -661.5383 VDWAALS = 2789.6054
+ EELEC = -21252.6932 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59460.7903
+ Density = 0.9977
+ DV/DL = -63.1981
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 297.57 PRESS = 0.0
+ Etot = -15508.3279 EKtot = 3530.8079 EPtot = -19039.1358
+ BOND = 23.4536 ANGLE = 17.5427 DIHED = 29.0124
+ 1-4 NB = 15.4817 1-4 EEL = -661.5383 VDWAALS = 2789.6054
+ EELEC = -21252.6932 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59460.7903
+ Density = 0.9977
+ DV/DL = -63.1981
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 292.48 PRESS = 0.0
+ Etot = -15638.2060 EKtot = 3470.3870 EPtot = -19108.5929
+ BOND = 27.6369 ANGLE = 25.5686 DIHED = 24.0987
+ 1-4 NB = 14.7939 1-4 EEL = -664.5589 VDWAALS = 2844.5744
+ EELEC = -21380.7066 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.3770
+ Density = 0.9929
+ DV/DL = -59.0893
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 292.48 PRESS = 0.0
+ Etot = -15638.2060 EKtot = 3470.3870 EPtot = -19108.5929
+ BOND = 27.6369 ANGLE = 25.5686 DIHED = 24.0987
+ 1-4 NB = 14.7939 1-4 EEL = -664.5589 VDWAALS = 2844.5744
+ EELEC = -21380.7066 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.3770
+ Density = 0.9929
+ DV/DL = -59.0893
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 302.40 PRESS = 0.0
+ Etot = -15521.2830 EKtot = 3588.0947 EPtot = -19109.3777
+ BOND = 21.8026 ANGLE = 22.5927 DIHED = 22.8729
+ 1-4 NB = 15.4484 1-4 EEL = -662.4869 VDWAALS = 2738.8468
+ EELEC = -21268.4543 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.3062
+ Density = 0.9909
+ DV/DL = -63.1666
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 302.40 PRESS = 0.0
+ Etot = -15521.2830 EKtot = 3588.0947 EPtot = -19109.3777
+ BOND = 21.8026 ANGLE = 22.5927 DIHED = 22.8729
+ 1-4 NB = 15.4484 1-4 EEL = -662.4869 VDWAALS = 2738.8468
+ EELEC = -21268.4543 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59865.3062
+ Density = 0.9909
+ DV/DL = -63.1666
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 300.34 PRESS = 0.0
+ Etot = -15470.8143 EKtot = 3563.6838 EPtot = -19034.4981
+ BOND = 23.7766 ANGLE = 23.7018 DIHED = 26.0363
+ 1-4 NB = 14.6380 1-4 EEL = -662.4188 VDWAALS = 2780.2448
+ EELEC = -21240.4769 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60137.3799
+ Density = 0.9865
+ DV/DL = -59.2073
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 300.34 PRESS = 0.0
+ Etot = -15470.8143 EKtot = 3563.6838 EPtot = -19034.4981
+ BOND = 23.7766 ANGLE = 23.7018 DIHED = 26.0363
+ 1-4 NB = 14.6380 1-4 EEL = -662.4188 VDWAALS = 2780.2448
+ EELEC = -21240.4769 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60137.3799
+ Density = 0.9865
+ DV/DL = -59.2073
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.40 PRESS = 0.0
+ Etot = -15513.9313 EKtot = 3528.8556 EPtot = -19042.7869
+ BOND = 20.9371 ANGLE = 23.9562 DIHED = 22.5380
+ 1-4 NB = 15.5447 1-4 EEL = -665.0785 VDWAALS = 2777.8684
+ EELEC = -21238.5527 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.8454
+ Density = 0.9886
+ DV/DL = -59.1775
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.87 PRESS = 0.0
+ Etot = 79.6638 EKtot = 45.8882 EPtot = 64.7436
+ BOND = 4.0437 ANGLE = 4.0162 DIHED = 3.9597
+ 1-4 NB = 1.4333 1-4 EEL = 4.1972 VDWAALS = 66.7029
+ EELEC = 105.3696 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 347.6079
+ Density = 0.0057
+ DV/DL = 3.7153
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.40 PRESS = 0.0
+ Etot = -15513.9313 EKtot = 3528.8556 EPtot = -19042.7869
+ BOND = 20.9371 ANGLE = 23.9562 DIHED = 22.5380
+ 1-4 NB = 15.5447 1-4 EEL = -665.0785 VDWAALS = 2777.8684
+ EELEC = -21238.5527 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.8454
+ Density = 0.9886
+ DV/DL = -59.1775
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.87 PRESS = 0.0
+ Etot = 79.6638 EKtot = 45.8882 EPtot = 64.7436
+ BOND = 4.0437 ANGLE = 4.0162 DIHED = 3.9597
+ 1-4 NB = 1.4333 1-4 EEL = 4.1972 VDWAALS = 66.7029
+ EELEC = 105.3696 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 347.6079
+ Density = 0.0057
+ DV/DL = 3.7153
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.87 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -58.5847
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -58.5847
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 300.05 PRESS = 0.0
+ Etot = -15453.6979 EKtot = 3560.2646 EPtot = -19013.9626
+ BOND = 24.1823 ANGLE = 21.9078 DIHED = 21.8732
+ 1-4 NB = 15.7244 1-4 EEL = -669.2272 VDWAALS = 2629.4516
+ EELEC = -21057.8747 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.3207
+ Density = 0.9884
+ DV/DL = -61.8324
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 300.05 PRESS = 0.0
+ Etot = -15453.6979 EKtot = 3560.2646 EPtot = -19013.9626
+ BOND = 24.1823 ANGLE = 21.9078 DIHED = 21.8732
+ 1-4 NB = 15.7244 1-4 EEL = -669.2272 VDWAALS = 2629.4516
+ EELEC = -21057.8747 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.3207
+ Density = 0.9884
+ DV/DL = -61.8324
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 298.72 PRESS = 0.0
+ Etot = -15439.8367 EKtot = 3544.4736 EPtot = -18984.3103
+ BOND = 17.8755 ANGLE = 26.3388 DIHED = 22.4929
+ 1-4 NB = 18.4953 1-4 EEL = -669.5441 VDWAALS = 2735.6508
+ EELEC = -21135.6196 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60259.4586
+ Density = 0.9845
+ DV/DL = -58.8280
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 298.72 PRESS = 0.0
+ Etot = -15439.8367 EKtot = 3544.4736 EPtot = -18984.3103
+ BOND = 17.8755 ANGLE = 26.3388 DIHED = 22.4929
+ 1-4 NB = 18.4953 1-4 EEL = -669.5441 VDWAALS = 2735.6508
+ EELEC = -21135.6196 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60259.4586
+ Density = 0.9845
+ DV/DL = -58.8280
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 301.62 PRESS = 0.0
+ Etot = -15457.5584 EKtot = 3578.8901 EPtot = -19036.4486
+ BOND = 17.8920 ANGLE = 21.7906 DIHED = 20.4272
+ 1-4 NB = 15.8972 1-4 EEL = -665.5098 VDWAALS = 2764.6594
+ EELEC = -21211.6051 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60306.0573
+ Density = 0.9837
+ DV/DL = -60.5387
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 301.62 PRESS = 0.0
+ Etot = -15457.5584 EKtot = 3578.8901 EPtot = -19036.4486
+ BOND = 17.8920 ANGLE = 21.7906 DIHED = 20.4272
+ 1-4 NB = 15.8972 1-4 EEL = -665.5098 VDWAALS = 2764.6594
+ EELEC = -21211.6051 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60306.0573
+ Density = 0.9837
+ DV/DL = -60.5387
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 296.82 PRESS = 0.0
+ Etot = -15499.5484 EKtot = 3521.9688 EPtot = -19021.5172
+ BOND = 27.6244 ANGLE = 25.7345 DIHED = 23.1959
+ 1-4 NB = 16.8344 1-4 EEL = -668.5984 VDWAALS = 2862.1523
+ EELEC = -21308.4603 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60574.4388
+ Density = 0.9793
+ DV/DL = -55.4628
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 296.82 PRESS = 0.0
+ Etot = -15499.5484 EKtot = 3521.9688 EPtot = -19021.5172
+ BOND = 27.6244 ANGLE = 25.7345 DIHED = 23.1959
+ 1-4 NB = 16.8344 1-4 EEL = -668.5984 VDWAALS = 2862.1523
+ EELEC = -21308.4603 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60574.4388
+ Density = 0.9793
+ DV/DL = -55.4628
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 291.97 PRESS = 0.0
+ Etot = -15453.0474 EKtot = 3464.3235 EPtot = -18917.3709
+ BOND = 19.1952 ANGLE = 24.5511 DIHED = 24.8923
+ 1-4 NB = 15.2216 1-4 EEL = -671.0936 VDWAALS = 2813.2711
+ EELEC = -21143.4086 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60693.0301
+ Density = 0.9774
+ DV/DL = -58.8990
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 291.97 PRESS = 0.0
+ Etot = -15453.0474 EKtot = 3464.3235 EPtot = -18917.3709
+ BOND = 19.1952 ANGLE = 24.5511 DIHED = 24.8923
+ 1-4 NB = 15.2216 1-4 EEL = -671.0936 VDWAALS = 2813.2711
+ EELEC = -21143.4086 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60693.0301
+ Density = 0.9774
+ DV/DL = -58.8990
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 301.58 PRESS = 0.0
+ Etot = -15311.0179 EKtot = 3578.4258 EPtot = -18889.4437
+ BOND = 31.0890 ANGLE = 22.2989 DIHED = 25.6800
+ 1-4 NB = 16.6004 1-4 EEL = -671.7646 VDWAALS = 2620.4050
+ EELEC = -20933.7524 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60933.7135
+ Density = 0.9736
+ DV/DL = -54.6607
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 301.58 PRESS = 0.0
+ Etot = -15311.0179 EKtot = 3578.4258 EPtot = -18889.4437
+ BOND = 31.0890 ANGLE = 22.2989 DIHED = 25.6800
+ 1-4 NB = 16.6004 1-4 EEL = -671.7646 VDWAALS = 2620.4050
+ EELEC = -20933.7524 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60933.7135
+ Density = 0.9736
+ DV/DL = -54.6607
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 297.12 PRESS = 0.0
+ Etot = -15575.7148 EKtot = 3525.4817 EPtot = -19101.1965
+ BOND = 22.1290 ANGLE = 23.9429 DIHED = 30.5585
+ 1-4 NB = 13.6407 1-4 EEL = -663.8884 VDWAALS = 2827.2811
+ EELEC = -21354.8603 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.5470
+ Density = 0.9807
+ DV/DL = -51.7770
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 297.12 PRESS = 0.0
+ Etot = -15575.7148 EKtot = 3525.4817 EPtot = -19101.1965
+ BOND = 22.1290 ANGLE = 23.9429 DIHED = 30.5585
+ 1-4 NB = 13.6407 1-4 EEL = -663.8884 VDWAALS = 2827.2811
+ EELEC = -21354.8603 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.5470
+ Density = 0.9807
+ DV/DL = -51.7770
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 299.03 PRESS = 0.0
+ Etot = -15354.9403 EKtot = 3548.1248 EPtot = -18903.0650
+ BOND = 23.4582 ANGLE = 21.4423 DIHED = 17.6199
+ 1-4 NB = 18.5219 1-4 EEL = -667.3077 VDWAALS = 2728.9350
+ EELEC = -21045.7347 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.8562
+ Density = 0.9852
+ DV/DL = -56.4115
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 299.03 PRESS = 0.0
+ Etot = -15354.9403 EKtot = 3548.1248 EPtot = -18903.0650
+ BOND = 23.4582 ANGLE = 21.4423 DIHED = 17.6199
+ 1-4 NB = 18.5219 1-4 EEL = -667.3077 VDWAALS = 2728.9350
+ EELEC = -21045.7347 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.8562
+ Density = 0.9852
+ DV/DL = -56.4115
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 291.53 PRESS = 0.0
+ Etot = -15446.6231 EKtot = 3459.1899 EPtot = -18905.8130
+ BOND = 22.4449 ANGLE = 17.4370 DIHED = 17.5874
+ 1-4 NB = 17.8672 1-4 EEL = -663.2931 VDWAALS = 2717.2903
+ EELEC = -21035.1468 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61053.8409
+ Density = 0.9717
+ DV/DL = -53.3248
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 291.53 PRESS = 0.0
+ Etot = -15446.6231 EKtot = 3459.1899 EPtot = -18905.8130
+ BOND = 22.4449 ANGLE = 17.4370 DIHED = 17.5874
+ 1-4 NB = 17.8672 1-4 EEL = -663.2931 VDWAALS = 2717.2903
+ EELEC = -21035.1468 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61053.8409
+ Density = 0.9717
+ DV/DL = -53.3248
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 298.84 PRESS = 0.0
+ Etot = -15466.1482 EKtot = 3545.9382 EPtot = -19012.0865
+ BOND = 17.6754 ANGLE = 26.4202 DIHED = 23.1371
+ 1-4 NB = 15.6397 1-4 EEL = -667.2209 VDWAALS = 2834.4500
+ EELEC = -21262.1880 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60661.2760
+ Density = 0.9779
+ DV/DL = -54.4244
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 298.84 PRESS = 0.0
+ Etot = -15466.1482 EKtot = 3545.9382 EPtot = -19012.0865
+ BOND = 17.6754 ANGLE = 26.4202 DIHED = 23.1371
+ 1-4 NB = 15.6397 1-4 EEL = -667.2209 VDWAALS = 2834.4500
+ EELEC = -21262.1880 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60661.2760
+ Density = 0.9779
+ DV/DL = -54.4244
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 300.86 PRESS = 0.0
+ Etot = -15436.6532 EKtot = 3569.8579 EPtot = -19006.5111
+ BOND = 17.7822 ANGLE = 19.4426 DIHED = 26.8684
+ 1-4 NB = 19.2143 1-4 EEL = -669.0693 VDWAALS = 2766.4219
+ EELEC = -21187.1710 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.7217
+ Density = 0.9873
+ DV/DL = -59.7029
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 300.86 PRESS = 0.0
+ Etot = -15436.6532 EKtot = 3569.8579 EPtot = -19006.5111
+ BOND = 17.7822 ANGLE = 19.4426 DIHED = 26.8684
+ 1-4 NB = 19.2143 1-4 EEL = -669.0693 VDWAALS = 2766.4219
+ EELEC = -21187.1710 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.7217
+ Density = 0.9873
+ DV/DL = -59.7029
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 296.16 PRESS = 0.0
+ Etot = -15532.4285 EKtot = 3514.1079 EPtot = -19046.5364
+ BOND = 22.1546 ANGLE = 16.8895 DIHED = 22.7482
+ 1-4 NB = 15.6087 1-4 EEL = -665.5475 VDWAALS = 2714.9027
+ EELEC = -21173.2925 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60099.8693
+ Density = 0.9871
+ DV/DL = -61.2700
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 296.16 PRESS = 0.0
+ Etot = -15532.4285 EKtot = 3514.1079 EPtot = -19046.5364
+ BOND = 22.1546 ANGLE = 16.8895 DIHED = 22.7482
+ 1-4 NB = 15.6087 1-4 EEL = -665.5475 VDWAALS = 2714.9027
+ EELEC = -21173.2925 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60099.8693
+ Density = 0.9871
+ DV/DL = -61.2700
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 300.53 PRESS = 0.0
+ Etot = -15354.0204 EKtot = 3565.9336 EPtot = -18919.9540
+ BOND = 15.9661 ANGLE = 29.4684 DIHED = 20.8292
+ 1-4 NB = 15.0757 1-4 EEL = -666.4117 VDWAALS = 2777.1625
+ EELEC = -21112.0442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60182.1426
+ Density = 0.9857
+ DV/DL = -59.7954
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 300.53 PRESS = 0.0
+ Etot = -15354.0204 EKtot = 3565.9336 EPtot = -18919.9540
+ BOND = 15.9661 ANGLE = 29.4684 DIHED = 20.8292
+ 1-4 NB = 15.0757 1-4 EEL = -666.4117 VDWAALS = 2777.1625
+ EELEC = -21112.0442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60182.1426
+ Density = 0.9857
+ DV/DL = -59.7954
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 296.37 PRESS = 0.0
+ Etot = -15460.5909 EKtot = 3516.5505 EPtot = -18977.1414
+ BOND = 19.3853 ANGLE = 22.0850 DIHED = 18.5700
+ 1-4 NB = 14.0508 1-4 EEL = -666.2984 VDWAALS = 2887.4543
+ EELEC = -21272.3885 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.0851
+ Density = 0.9851
+ DV/DL = -56.3946
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 296.37 PRESS = 0.0
+ Etot = -15460.5909 EKtot = 3516.5505 EPtot = -18977.1414
+ BOND = 19.3853 ANGLE = 22.0850 DIHED = 18.5700
+ 1-4 NB = 14.0508 1-4 EEL = -666.2984 VDWAALS = 2887.4543
+ EELEC = -21272.3885 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.0851
+ Density = 0.9851
+ DV/DL = -56.3946
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 299.77 PRESS = 0.0
+ Etot = -15568.8251 EKtot = 3556.9607 EPtot = -19125.7858
+ BOND = 17.1988 ANGLE = 29.4982 DIHED = 20.8957
+ 1-4 NB = 16.2944 1-4 EEL = -663.9372 VDWAALS = 2719.8311
+ EELEC = -21265.5666 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60521.7455
+ Density = 0.9802
+ DV/DL = -61.9197
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 299.77 PRESS = 0.0
+ Etot = -15568.8251 EKtot = 3556.9607 EPtot = -19125.7858
+ BOND = 17.1988 ANGLE = 29.4982 DIHED = 20.8957
+ 1-4 NB = 16.2944 1-4 EEL = -663.9372 VDWAALS = 2719.8311
+ EELEC = -21265.5666 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60521.7455
+ Density = 0.9802
+ DV/DL = -61.9197
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 306.00 PRESS = 0.0
+ Etot = -15481.6866 EKtot = 3630.8972 EPtot = -19112.5839
+ BOND = 25.3546 ANGLE = 17.7708 DIHED = 28.2429
+ 1-4 NB = 14.3937 1-4 EEL = -665.3118 VDWAALS = 2747.7464
+ EELEC = -21280.7805 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60362.8398
+ Density = 0.9828
+ DV/DL = -55.1262
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 306.00 PRESS = 0.0
+ Etot = -15481.6866 EKtot = 3630.8972 EPtot = -19112.5839
+ BOND = 25.3546 ANGLE = 17.7708 DIHED = 28.2429
+ 1-4 NB = 14.3937 1-4 EEL = -665.3118 VDWAALS = 2747.7464
+ EELEC = -21280.7805 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60362.8398
+ Density = 0.9828
+ DV/DL = -55.1262
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 297.94 PRESS = 0.0
+ Etot = -15477.4461 EKtot = 3535.1897 EPtot = -19012.6358
+ BOND = 25.6445 ANGLE = 20.5305 DIHED = 18.3301
+ 1-4 NB = 16.3487 1-4 EEL = -667.5669 VDWAALS = 2902.4999
+ EELEC = -21328.4226 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.0939
+ Density = 0.9839
+ DV/DL = -55.6492
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 297.94 PRESS = 0.0
+ Etot = -15477.4463 EKtot = 3535.1895 EPtot = -19012.6358
+ BOND = 25.6445 ANGLE = 20.5305 DIHED = 18.3301
+ 1-4 NB = 16.3487 1-4 EEL = -667.5669 VDWAALS = 2902.4999
+ EELEC = -21328.4226 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.0939
+ Density = 0.9839
+ DV/DL = -55.6492
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 299.98 PRESS = 0.0
+ Etot = -15456.2642 EKtot = 3559.4172 EPtot = -19015.6814
+ BOND = 23.6152 ANGLE = 25.7725 DIHED = 16.0006
+ 1-4 NB = 15.4176 1-4 EEL = -659.1414 VDWAALS = 2907.9267
+ EELEC = -21345.2726 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.1023
+ Density = 0.9901
+ DV/DL = -59.0769
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 299.98 PRESS = 0.0
+ Etot = -15456.2642 EKtot = 3559.4172 EPtot = -19015.6814
+ BOND = 23.6152 ANGLE = 25.7725 DIHED = 16.0006
+ 1-4 NB = 15.4176 1-4 EEL = -659.1414 VDWAALS = 2907.9267
+ EELEC = -21345.2726 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59917.1023
+ Density = 0.9901
+ DV/DL = -59.0769
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 298.33 PRESS = 0.0
+ Etot = -15535.6689 EKtot = 3539.7935 EPtot = -19075.4623
+ BOND = 19.6394 ANGLE = 23.7037 DIHED = 20.6442
+ 1-4 NB = 14.8764 1-4 EEL = -665.2569 VDWAALS = 2815.9375
+ EELEC = -21305.0066 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.3888
+ Density = 0.9857
+ DV/DL = -59.6040
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 298.33 PRESS = 0.0
+ Etot = -15535.6689 EKtot = 3539.7935 EPtot = -19075.4623
+ BOND = 19.6394 ANGLE = 23.7037 DIHED = 20.6442
+ 1-4 NB = 14.8764 1-4 EEL = -665.2569 VDWAALS = 2815.9375
+ EELEC = -21305.0066 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.3888
+ Density = 0.9857
+ DV/DL = -59.6040
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 298.23 PRESS = 0.0
+ Etot = -15463.6223 EKtot = 3538.6936 EPtot = -19002.3159
+ BOND = 17.3603 ANGLE = 23.9531 DIHED = 16.1942
+ 1-4 NB = 14.0340 1-4 EEL = -669.6925 VDWAALS = 2799.0480
+ EELEC = -21203.2131 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59993.2961
+ Density = 0.9888
+ DV/DL = -54.0020
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 298.23 PRESS = 0.0
+ Etot = -15463.6223 EKtot = 3538.6936 EPtot = -19002.3159
+ BOND = 17.3603 ANGLE = 23.9531 DIHED = 16.1942
+ 1-4 NB = 14.0340 1-4 EEL = -669.6925 VDWAALS = 2799.0480
+ EELEC = -21203.2131 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59993.2961
+ Density = 0.9888
+ DV/DL = -54.0020
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 297.80 PRESS = 0.0
+ Etot = -15500.2708 EKtot = 3533.5776 EPtot = -19033.8484
+ BOND = 23.9677 ANGLE = 21.8654 DIHED = 19.2674
+ 1-4 NB = 15.9053 1-4 EEL = -661.1411 VDWAALS = 2733.0285
+ EELEC = -21186.7416 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60399.5253
+ Density = 0.9822
+ DV/DL = -60.7011
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 297.80 PRESS = 0.0
+ Etot = -15500.2708 EKtot = 3533.5776 EPtot = -19033.8484
+ BOND = 23.9677 ANGLE = 21.8654 DIHED = 19.2674
+ 1-4 NB = 15.9053 1-4 EEL = -661.1411 VDWAALS = 2733.0285
+ EELEC = -21186.7416 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60399.5253
+ Density = 0.9822
+ DV/DL = -60.7011
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 294.72 PRESS = 0.0
+ Etot = -15695.8275 EKtot = 3497.0420 EPtot = -19192.8695
+ BOND = 25.4346 ANGLE = 21.1361 DIHED = 22.0489
+ 1-4 NB = 16.3716 1-4 EEL = -663.4085 VDWAALS = 2803.1790
+ EELEC = -21417.6312 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.4818
+ Density = 0.9836
+ DV/DL = -60.2671
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 294.72 PRESS = 0.0
+ Etot = -15695.8275 EKtot = 3497.0420 EPtot = -19192.8695
+ BOND = 25.4346 ANGLE = 21.1361 DIHED = 22.0489
+ 1-4 NB = 16.3716 1-4 EEL = -663.4085 VDWAALS = 2803.1790
+ EELEC = -21417.6312 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.4818
+ Density = 0.9836
+ DV/DL = -60.2671
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 302.39 PRESS = 0.0
+ Etot = -15433.7693 EKtot = 3588.0156 EPtot = -19021.7850
+ BOND = 16.7324 ANGLE = 29.6876 DIHED = 22.4582
+ 1-4 NB = 18.9510 1-4 EEL = -663.0484 VDWAALS = 2670.0503
+ EELEC = -21116.6159 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60326.5859
+ Density = 0.9834
+ DV/DL = -56.8954
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 302.39 PRESS = 0.0
+ Etot = -15433.7693 EKtot = 3588.0156 EPtot = -19021.7850
+ BOND = 16.7324 ANGLE = 29.6876 DIHED = 22.4582
+ 1-4 NB = 18.9510 1-4 EEL = -663.0484 VDWAALS = 2670.0503
+ EELEC = -21116.6159 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60326.5859
+ Density = 0.9834
+ DV/DL = -56.8954
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 298.23 PRESS = 0.0
+ Etot = -15500.9796 EKtot = 3538.6025 EPtot = -19039.5821
+ BOND = 16.7849 ANGLE = 26.0182 DIHED = 21.5456
+ 1-4 NB = 15.9360 1-4 EEL = -663.1453 VDWAALS = 2728.1141
+ EELEC = -21184.8355 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.3405
+ Density = 0.9914
+ DV/DL = -57.7545
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 298.23 PRESS = 0.0
+ Etot = -15500.9796 EKtot = 3538.6025 EPtot = -19039.5821
+ BOND = 16.7849 ANGLE = 26.0182 DIHED = 21.5456
+ 1-4 NB = 15.9360 1-4 EEL = -663.1453 VDWAALS = 2728.1141
+ EELEC = -21184.8355 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.3405
+ Density = 0.9914
+ DV/DL = -57.7545
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 291.32 PRESS = 0.0
+ Etot = -15527.8837 EKtot = 3456.6411 EPtot = -18984.5248
+ BOND = 25.6774 ANGLE = 30.1182 DIHED = 18.3701
+ 1-4 NB = 14.2806 1-4 EEL = -664.7189 VDWAALS = 2713.4229
+ EELEC = -21121.6751 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60526.0634
+ Density = 0.9801
+ DV/DL = -62.5538
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 291.32 PRESS = 0.0
+ Etot = -15527.8834 EKtot = 3456.6414 EPtot = -18984.5248
+ BOND = 25.6774 ANGLE = 30.1182 DIHED = 18.3701
+ 1-4 NB = 14.2806 1-4 EEL = -664.7189 VDWAALS = 2713.4229
+ EELEC = -21121.6751 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60526.0634
+ Density = 0.9801
+ DV/DL = -62.5538
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 296.19 PRESS = 0.0
+ Etot = -15551.7975 EKtot = 3514.4470 EPtot = -19066.2445
+ BOND = 22.0389 ANGLE = 28.5231 DIHED = 13.4658
+ 1-4 NB = 15.6641 1-4 EEL = -668.3535 VDWAALS = 2667.1370
+ EELEC = -21144.7199 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.9509
+ Density = 0.9840
+ DV/DL = -58.4367
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 296.19 PRESS = 0.0
+ Etot = -15551.7975 EKtot = 3514.4470 EPtot = -19066.2445
+ BOND = 22.0389 ANGLE = 28.5231 DIHED = 13.4658
+ 1-4 NB = 15.6641 1-4 EEL = -668.3535 VDWAALS = 2667.1370
+ EELEC = -21144.7199 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60286.9509
+ Density = 0.9840
+ DV/DL = -58.4367
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 298.27 PRESS = 0.0
+ Etot = -15532.6480 EKtot = 3539.1436 EPtot = -19071.7915
+ BOND = 19.8995 ANGLE = 17.6083 DIHED = 28.3837
+ 1-4 NB = 14.0280 1-4 EEL = -667.8693 VDWAALS = 2770.5033
+ EELEC = -21254.3451 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59811.7092
+ Density = 0.9918
+ DV/DL = -60.2168
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 298.27 PRESS = 0.0
+ Etot = -15532.6480 EKtot = 3539.1436 EPtot = -19071.7915
+ BOND = 19.8995 ANGLE = 17.6083 DIHED = 28.3837
+ 1-4 NB = 14.0280 1-4 EEL = -667.8693 VDWAALS = 2770.5033
+ EELEC = -21254.3451 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59811.7092
+ Density = 0.9918
+ DV/DL = -60.2168
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 290.73 PRESS = 0.0
+ Etot = -15601.5176 EKtot = 3449.6536 EPtot = -19051.1712
+ BOND = 15.4917 ANGLE = 32.2625 DIHED = 17.3927
+ 1-4 NB = 15.8044 1-4 EEL = -667.2827 VDWAALS = 2788.8426
+ EELEC = -21253.6825 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.3804
+ Density = 0.9847
+ DV/DL = -55.4412
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 290.73 PRESS = 0.0
+ Etot = -15601.5176 EKtot = 3449.6536 EPtot = -19051.1712
+ BOND = 15.4917 ANGLE = 32.2625 DIHED = 17.3927
+ 1-4 NB = 15.8044 1-4 EEL = -667.2827 VDWAALS = 2788.8426
+ EELEC = -21253.6825 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60246.3804
+ Density = 0.9847
+ DV/DL = -55.4412
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 303.53 PRESS = 0.0
+ Etot = -15353.7136 EKtot = 3601.5476 EPtot = -18955.2612
+ BOND = 18.4009 ANGLE = 20.5578 DIHED = 18.3641
+ 1-4 NB = 16.4429 1-4 EEL = -669.3631 VDWAALS = 2760.4298
+ EELEC = -21120.0935 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.2444
+ Density = 0.9857
+ DV/DL = -61.3916
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 303.53 PRESS = 0.0
+ Etot = -15353.7136 EKtot = 3601.5476 EPtot = -18955.2612
+ BOND = 18.4009 ANGLE = 20.5578 DIHED = 18.3641
+ 1-4 NB = 16.4429 1-4 EEL = -669.3631 VDWAALS = 2760.4298
+ EELEC = -21120.0935 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60183.2444
+ Density = 0.9857
+ DV/DL = -61.3916
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 295.64 PRESS = 0.0
+ Etot = -15570.0221 EKtot = 3507.9194 EPtot = -19077.9415
+ BOND = 26.7635 ANGLE = 27.1816 DIHED = 17.3368
+ 1-4 NB = 16.5861 1-4 EEL = -666.1692 VDWAALS = 2821.3046
+ EELEC = -21320.9449 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60605.8250
+ Density = 0.9788
+ DV/DL = -56.7721
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 295.64 PRESS = 0.0
+ Etot = -15570.0221 EKtot = 3507.9194 EPtot = -19077.9415
+ BOND = 26.7635 ANGLE = 27.1816 DIHED = 17.3368
+ 1-4 NB = 16.5861 1-4 EEL = -666.1692 VDWAALS = 2821.3046
+ EELEC = -21320.9449 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60605.8250
+ Density = 0.9788
+ DV/DL = -56.7721
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 298.47 PRESS = 0.0
+ Etot = -15513.1719 EKtot = 3541.4614 EPtot = -19054.6333
+ BOND = 21.7714 ANGLE = 26.1338 DIHED = 20.5299
+ 1-4 NB = 17.1178 1-4 EEL = -670.4016 VDWAALS = 2759.7709
+ EELEC = -21229.5553 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60604.5405
+ Density = 0.9789
+ DV/DL = -61.0119
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 298.47 PRESS = 0.0
+ Etot = -15513.1719 EKtot = 3541.4614 EPtot = -19054.6333
+ BOND = 21.7714 ANGLE = 26.1338 DIHED = 20.5299
+ 1-4 NB = 17.1178 1-4 EEL = -670.4016 VDWAALS = 2759.7709
+ EELEC = -21229.5553 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60604.5405
+ Density = 0.9789
+ DV/DL = -61.0119
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 294.62 PRESS = 0.0
+ Etot = -15423.5951 EKtot = 3495.8484 EPtot = -18919.4435
+ BOND = 21.9296 ANGLE = 25.3021 DIHED = 25.4498
+ 1-4 NB = 16.1344 1-4 EEL = -659.2452 VDWAALS = 2609.2639
+ EELEC = -20958.2781 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60987.6519
+ Density = 0.9727
+ DV/DL = -55.8003
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 294.62 PRESS = 0.0
+ Etot = -15423.5949 EKtot = 3495.8486 EPtot = -18919.4435
+ BOND = 21.9296 ANGLE = 25.3021 DIHED = 25.4498
+ 1-4 NB = 16.1344 1-4 EEL = -659.2452 VDWAALS = 2609.2639
+ EELEC = -20958.2781 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60987.6519
+ Density = 0.9727
+ DV/DL = -55.8003
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 302.85 PRESS = 0.0
+ Etot = -15280.2629 EKtot = 3593.4417 EPtot = -18873.7046
+ BOND = 14.9379 ANGLE = 20.4039 DIHED = 25.5458
+ 1-4 NB = 14.5484 1-4 EEL = -661.7043 VDWAALS = 2733.8695
+ EELEC = -21021.3057 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60142.6347
+ Density = 0.9864
+ DV/DL = -62.5994
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 302.85 PRESS = 0.0
+ Etot = -15280.2629 EKtot = 3593.4417 EPtot = -18873.7046
+ BOND = 14.9379 ANGLE = 20.4039 DIHED = 25.5458
+ 1-4 NB = 14.5484 1-4 EEL = -661.7043 VDWAALS = 2733.8695
+ EELEC = -21021.3057 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60142.6347
+ Density = 0.9864
+ DV/DL = -62.5994
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 298.16 PRESS = 0.0
+ Etot = -15474.6438 EKtot = 3537.8496 EPtot = -19012.4934
+ BOND = 21.7716 ANGLE = 24.1951 DIHED = 28.4161
+ 1-4 NB = 18.5755 1-4 EEL = -674.5837 VDWAALS = 2848.8866
+ EELEC = -21279.7546 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59849.2899
+ Density = 0.9912
+ DV/DL = -60.5541
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 298.16 PRESS = 0.0
+ Etot = -15474.6438 EKtot = 3537.8496 EPtot = -19012.4934
+ BOND = 21.7716 ANGLE = 24.1951 DIHED = 28.4161
+ 1-4 NB = 18.5755 1-4 EEL = -674.5837 VDWAALS = 2848.8866
+ EELEC = -21279.7546 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59849.2899
+ Density = 0.9912
+ DV/DL = -60.5541
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 298.36 PRESS = 0.0
+ Etot = -15578.6299 EKtot = 3540.1904 EPtot = -19118.8204
+ BOND = 32.1609 ANGLE = 23.4582 DIHED = 19.8535
+ 1-4 NB = 18.4408 1-4 EEL = -670.0275 VDWAALS = 2784.5943
+ EELEC = -21327.3006 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59324.9453
+ Density = 1.0000
+ DV/DL = -56.9364
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 298.36 PRESS = 0.0
+ Etot = -15578.6299 EKtot = 3540.1904 EPtot = -19118.8204
+ BOND = 32.1609 ANGLE = 23.4582 DIHED = 19.8535
+ 1-4 NB = 18.4408 1-4 EEL = -670.0275 VDWAALS = 2784.5943
+ EELEC = -21327.3006 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59324.9453
+ Density = 1.0000
+ DV/DL = -56.9364
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 299.10 PRESS = 0.0
+ Etot = -15449.6076 EKtot = 3548.9602 EPtot = -18998.5678
+ BOND = 23.1624 ANGLE = 22.3264 DIHED = 26.5235
+ 1-4 NB = 12.4176 1-4 EEL = -665.9381 VDWAALS = 2732.5535
+ EELEC = -21149.6131 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59993.3216
+ Density = 0.9888
+ DV/DL = -63.0131
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 299.10 PRESS = 0.0
+ Etot = -15449.6076 EKtot = 3548.9602 EPtot = -18998.5678
+ BOND = 23.1624 ANGLE = 22.3264 DIHED = 26.5235
+ 1-4 NB = 12.4176 1-4 EEL = -665.9381 VDWAALS = 2732.5535
+ EELEC = -21149.6131 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59993.3216
+ Density = 0.9888
+ DV/DL = -63.0131
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 304.40 PRESS = 0.0
+ Etot = -15323.8840 EKtot = 3611.8984 EPtot = -18935.7824
+ BOND = 16.3645 ANGLE = 25.4310 DIHED = 32.9160
+ 1-4 NB = 16.1006 1-4 EEL = -675.7323 VDWAALS = 2772.9388
+ EELEC = -21123.8011 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.6202
+ Density = 0.9841
+ DV/DL = -58.0879
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 304.40 PRESS = 0.0
+ Etot = -15323.8840 EKtot = 3611.8984 EPtot = -18935.7824
+ BOND = 16.3645 ANGLE = 25.4310 DIHED = 32.9160
+ 1-4 NB = 16.1006 1-4 EEL = -675.7323 VDWAALS = 2772.9388
+ EELEC = -21123.8011 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.6202
+ Density = 0.9841
+ DV/DL = -58.0879
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 297.46 PRESS = 0.0
+ Etot = -15541.6014 EKtot = 3529.4634 EPtot = -19071.0648
+ BOND = 17.9042 ANGLE = 27.7379 DIHED = 17.3929
+ 1-4 NB = 12.6126 1-4 EEL = -661.4258 VDWAALS = 2815.1859
+ EELEC = -21300.4726 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.8178
+ Density = 0.9870
+ DV/DL = -60.0024
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 297.46 PRESS = 0.0
+ Etot = -15541.6014 EKtot = 3529.4634 EPtot = -19071.0648
+ BOND = 17.9042 ANGLE = 27.7379 DIHED = 17.3929
+ 1-4 NB = 12.6126 1-4 EEL = -661.4258 VDWAALS = 2815.1859
+ EELEC = -21300.4726 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.8178
+ Density = 0.9870
+ DV/DL = -60.0024
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 291.23 PRESS = 0.0
+ Etot = -15677.5827 EKtot = 3455.5696 EPtot = -19133.1523
+ BOND = 18.3617 ANGLE = 23.5899 DIHED = 28.3086
+ 1-4 NB = 17.2769 1-4 EEL = -666.2630 VDWAALS = 2767.7894
+ EELEC = -21322.2159 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.8832
+ Density = 0.9845
+ DV/DL = -64.2586
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 291.23 PRESS = 0.0
+ Etot = -15677.5827 EKtot = 3455.5696 EPtot = -19133.1523
+ BOND = 18.3617 ANGLE = 23.5899 DIHED = 28.3086
+ 1-4 NB = 17.2769 1-4 EEL = -666.2630 VDWAALS = 2767.7894
+ EELEC = -21322.2159 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.8832
+ Density = 0.9845
+ DV/DL = -64.2586
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 293.28 PRESS = 0.0
+ Etot = -15584.1908 EKtot = 3479.9009 EPtot = -19064.0916
+ BOND = 13.7107 ANGLE = 20.6513 DIHED = 15.9375
+ 1-4 NB = 14.2747 1-4 EEL = -661.4824 VDWAALS = 2922.3594
+ EELEC = -21389.5429 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.4494
+ Density = 0.9871
+ DV/DL = -57.5921
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 293.28 PRESS = 0.0
+ Etot = -15584.1908 EKtot = 3479.9009 EPtot = -19064.0916
+ BOND = 13.7107 ANGLE = 20.6513 DIHED = 15.9375
+ 1-4 NB = 14.2747 1-4 EEL = -661.4824 VDWAALS = 2922.3594
+ EELEC = -21389.5429 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60098.4494
+ Density = 0.9871
+ DV/DL = -57.5921
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 297.82 PRESS = 0.0
+ Etot = -15558.9914 EKtot = 3533.8418 EPtot = -19092.8332
+ BOND = 21.8532 ANGLE = 20.1484 DIHED = 23.6389
+ 1-4 NB = 15.2473 1-4 EEL = -659.6736 VDWAALS = 2767.2509
+ EELEC = -21281.2984 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60427.2912
+ Density = 0.9817
+ DV/DL = -58.1319
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 297.82 PRESS = 0.0
+ Etot = -15558.9914 EKtot = 3533.8418 EPtot = -19092.8332
+ BOND = 21.8532 ANGLE = 20.1484 DIHED = 23.6389
+ 1-4 NB = 15.2473 1-4 EEL = -659.6736 VDWAALS = 2767.2509
+ EELEC = -21281.2984 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60427.2912
+ Density = 0.9817
+ DV/DL = -58.1319
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 296.37 PRESS = 0.0
+ Etot = -15517.9226 EKtot = 3516.5759 EPtot = -19034.4985
+ BOND = 18.1982 ANGLE = 23.0436 DIHED = 21.6698
+ 1-4 NB = 13.6620 1-4 EEL = -658.6268 VDWAALS = 2883.6150
+ EELEC = -21336.0605 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60331.0654
+ Density = 0.9833
+ DV/DL = -52.1197
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 296.37 PRESS = 0.0
+ Etot = -15517.9226 EKtot = 3516.5759 EPtot = -19034.4985
+ BOND = 18.1982 ANGLE = 23.0436 DIHED = 21.6698
+ 1-4 NB = 13.6620 1-4 EEL = -658.6268 VDWAALS = 2883.6150
+ EELEC = -21336.0605 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60331.0654
+ Density = 0.9833
+ DV/DL = -52.1197
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 295.14 PRESS = 0.0
+ Etot = -15480.4475 EKtot = 3501.9490 EPtot = -18982.3965
+ BOND = 21.3760 ANGLE = 18.8056 DIHED = 21.9221
+ 1-4 NB = 15.4840 1-4 EEL = -661.0496 VDWAALS = 2736.6532
+ EELEC = -21135.5878 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60588.3484
+ Density = 0.9791
+ DV/DL = -52.3914
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 295.14 PRESS = 0.0
+ Etot = -15480.4475 EKtot = 3501.9490 EPtot = -18982.3965
+ BOND = 21.3760 ANGLE = 18.8056 DIHED = 21.9221
+ 1-4 NB = 15.4840 1-4 EEL = -661.0496 VDWAALS = 2736.6532
+ EELEC = -21135.5878 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60588.3484
+ Density = 0.9791
+ DV/DL = -52.3914
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 299.61 PRESS = 0.0
+ Etot = -15402.6669 EKtot = 3555.0364 EPtot = -18957.7032
+ BOND = 17.5888 ANGLE = 23.6589 DIHED = 19.6627
+ 1-4 NB = 17.1531 1-4 EEL = -668.2140 VDWAALS = 2682.1540
+ EELEC = -21049.7067 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60636.7797
+ Density = 0.9783
+ DV/DL = -62.3212
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 299.61 PRESS = 0.0
+ Etot = -15402.6669 EKtot = 3555.0364 EPtot = -18957.7032
+ BOND = 17.5888 ANGLE = 23.6589 DIHED = 19.6627
+ 1-4 NB = 17.1531 1-4 EEL = -668.2140 VDWAALS = 2682.1540
+ EELEC = -21049.7067 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60636.7797
+ Density = 0.9783
+ DV/DL = -62.3212
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 297.35 PRESS = 0.0
+ Etot = -15403.5845 EKtot = 3528.2712 EPtot = -18931.8558
+ BOND = 20.7880 ANGLE = 21.6074 DIHED = 22.8020
+ 1-4 NB = 16.9882 1-4 EEL = -668.5604 VDWAALS = 2710.9468
+ EELEC = -21056.4279 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60699.8187
+ Density = 0.9773
+ DV/DL = -53.8633
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 297.35 PRESS = 0.0
+ Etot = -15403.5850 EKtot = 3528.2708 EPtot = -18931.8558
+ BOND = 20.7880 ANGLE = 21.6074 DIHED = 22.8020
+ 1-4 NB = 16.9882 1-4 EEL = -668.5604 VDWAALS = 2710.9468
+ EELEC = -21056.4279 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60699.8187
+ Density = 0.9773
+ DV/DL = -53.8633
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 298.09 PRESS = 0.0
+ Etot = -15495.6444 EKtot = 3536.9565 EPtot = -19032.6010
+ BOND = 23.5337 ANGLE = 20.6148 DIHED = 25.0099
+ 1-4 NB = 15.9453 1-4 EEL = -666.4590 VDWAALS = 2758.2756
+ EELEC = -21209.5212 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.3067
+ Density = 0.9897
+ DV/DL = -60.9993
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 298.09 PRESS = 0.0
+ Etot = -15495.6444 EKtot = 3536.9565 EPtot = -19032.6010
+ BOND = 23.5337 ANGLE = 20.6148 DIHED = 25.0099
+ 1-4 NB = 15.9453 1-4 EEL = -666.4590 VDWAALS = 2758.2756
+ EELEC = -21209.5212 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.3067
+ Density = 0.9897
+ DV/DL = -60.9993
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 298.48 PRESS = 0.0
+ Etot = -15519.7911 EKtot = 3541.5657 EPtot = -19061.3568
+ BOND = 20.9203 ANGLE = 27.8151 DIHED = 27.7539
+ 1-4 NB = 14.2069 1-4 EEL = -661.9524 VDWAALS = 2784.6615
+ EELEC = -21274.7621 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59894.1697
+ Density = 0.9905
+ DV/DL = -61.9831
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 298.48 PRESS = 0.0
+ Etot = -15519.7911 EKtot = 3541.5657 EPtot = -19061.3568
+ BOND = 20.9203 ANGLE = 27.8151 DIHED = 27.7539
+ 1-4 NB = 14.2069 1-4 EEL = -661.9524 VDWAALS = 2784.6615
+ EELEC = -21274.7621 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59894.1697
+ Density = 0.9905
+ DV/DL = -61.9831
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 295.75 PRESS = 0.0
+ Etot = -15498.1254 EKtot = 3509.2183 EPtot = -19007.3436
+ BOND = 24.1335 ANGLE = 34.4652 DIHED = 25.0721
+ 1-4 NB = 12.7585 1-4 EEL = -663.8344 VDWAALS = 2712.8893
+ EELEC = -21152.8277 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.9274
+ Density = 0.9843
+ DV/DL = -54.9976
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 295.75 PRESS = 0.0
+ Etot = -15498.1254 EKtot = 3509.2183 EPtot = -19007.3436
+ BOND = 24.1335 ANGLE = 34.4652 DIHED = 25.0721
+ 1-4 NB = 12.7585 1-4 EEL = -663.8344 VDWAALS = 2712.8893
+ EELEC = -21152.8277 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.9274
+ Density = 0.9843
+ DV/DL = -54.9976
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 296.76 PRESS = 0.0
+ Etot = -15462.5820 EKtot = 3521.2585 EPtot = -18983.8406
+ BOND = 26.6494 ANGLE = 19.0306 DIHED = 24.8392
+ 1-4 NB = 14.8428 1-4 EEL = -672.2159 VDWAALS = 2717.7914
+ EELEC = -21114.7782 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60745.1334
+ Density = 0.9766
+ DV/DL = -60.9991
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 296.76 PRESS = 0.0
+ Etot = -15462.5820 EKtot = 3521.2585 EPtot = -18983.8406
+ BOND = 26.6494 ANGLE = 19.0306 DIHED = 24.8392
+ 1-4 NB = 14.8428 1-4 EEL = -672.2159 VDWAALS = 2717.7914
+ EELEC = -21114.7782 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60745.1334
+ Density = 0.9766
+ DV/DL = -60.9991
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 305.16 PRESS = 0.0
+ Etot = -15358.5861 EKtot = 3620.9146 EPtot = -18979.5007
+ BOND = 18.4370 ANGLE = 34.3147 DIHED = 23.8959
+ 1-4 NB = 17.0252 1-4 EEL = -662.3750 VDWAALS = 2746.5094
+ EELEC = -21157.3078 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60775.3727
+ Density = 0.9761
+ DV/DL = -58.6283
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 305.16 PRESS = 0.0
+ Etot = -15358.5861 EKtot = 3620.9146 EPtot = -18979.5007
+ BOND = 18.4370 ANGLE = 34.3147 DIHED = 23.8959
+ 1-4 NB = 17.0252 1-4 EEL = -662.3750 VDWAALS = 2746.5094
+ EELEC = -21157.3078 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60775.3727
+ Density = 0.9761
+ DV/DL = -58.6283
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.78 PRESS = 0.0
+ Etot = -15492.5141 EKtot = 3533.3505 EPtot = -19025.8645
+ BOND = 21.2140 ANGLE = 24.0070 DIHED = 22.5479
+ 1-4 NB = 15.6750 1-4 EEL = -666.1325 VDWAALS = 2775.2248
+ EELEC = -21218.4007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60278.8979
+ Density = 0.9842
+ DV/DL = -58.5754
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.92 PRESS = 0.0
+ Etot = 89.1832 EKtot = 46.5397 EPtot = 72.2422
+ BOND = 4.0506 ANGLE = 3.9481 DIHED = 3.7927
+ 1-4 NB = 1.4968 1-4 EEL = 4.2816 VDWAALS = 68.4108
+ EELEC = 112.1653 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 327.7620
+ Density = 0.0053
+ DV/DL = 3.6902
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.78 PRESS = 0.0
+ Etot = -15492.5140 EKtot = 3533.3505 EPtot = -19025.8645
+ BOND = 21.2140 ANGLE = 24.0070 DIHED = 22.5479
+ 1-4 NB = 15.6750 1-4 EEL = -666.1325 VDWAALS = 2775.2248
+ EELEC = -21218.4007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60278.8979
+ Density = 0.9842
+ DV/DL = -58.5754
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.92 PRESS = 0.0
+ Etot = 89.1832 EKtot = 46.5397 EPtot = 72.2422
+ BOND = 4.0506 ANGLE = 3.9481 DIHED = 3.7927
+ 1-4 NB = 1.4968 1-4 EEL = 4.2816 VDWAALS = 68.4108
+ EELEC = 112.1653 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 327.7620
+ Density = 0.0053
+ DV/DL = 3.6902
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.92 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -57.9912
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -57.9912
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 296.49 PRESS = 0.0
+ Etot = -15510.4986 EKtot = 3518.0464 EPtot = -19028.5449
+ BOND = 20.5262 ANGLE = 21.2848 DIHED = 21.8922
+ 1-4 NB = 18.9922 1-4 EEL = -667.0832 VDWAALS = 2705.5895
+ EELEC = -21149.7466 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60602.6650
+ Density = 0.9789
+ DV/DL = -56.2510
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 296.49 PRESS = 0.0
+ Etot = -15510.4986 EKtot = 3518.0464 EPtot = -19028.5449
+ BOND = 20.5262 ANGLE = 21.2848 DIHED = 21.8922
+ 1-4 NB = 18.9922 1-4 EEL = -667.0832 VDWAALS = 2705.5895
+ EELEC = -21149.7466 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60602.6650
+ Density = 0.9789
+ DV/DL = -56.2510
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 295.63 PRESS = 0.0
+ Etot = -15591.7819 EKtot = 3507.7986 EPtot = -19099.5805
+ BOND = 18.7725 ANGLE = 22.0615 DIHED = 19.9642
+ 1-4 NB = 14.9955 1-4 EEL = -656.3556 VDWAALS = 2766.7159
+ EELEC = -21285.7344 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.5916
+ Density = 0.9882
+ DV/DL = -68.6917
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 295.63 PRESS = 0.0
+ Etot = -15591.7819 EKtot = 3507.7986 EPtot = -19099.5805
+ BOND = 18.7725 ANGLE = 22.0615 DIHED = 19.9642
+ 1-4 NB = 14.9955 1-4 EEL = -656.3556 VDWAALS = 2766.7159
+ EELEC = -21285.7344 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.5916
+ Density = 0.9882
+ DV/DL = -68.6917
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 297.21 PRESS = 0.0
+ Etot = -15524.9917 EKtot = 3526.5105 EPtot = -19051.5022
+ BOND = 25.7256 ANGLE = 32.2098 DIHED = 32.5972
+ 1-4 NB = 15.8085 1-4 EEL = -672.1636 VDWAALS = 2724.1680
+ EELEC = -21209.8478 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.0319
+ Density = 0.9839
+ DV/DL = -58.1157
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 297.21 PRESS = 0.0
+ Etot = -15524.9917 EKtot = 3526.5105 EPtot = -19051.5022
+ BOND = 25.7256 ANGLE = 32.2098 DIHED = 32.5972
+ 1-4 NB = 15.8085 1-4 EEL = -672.1636 VDWAALS = 2724.1680
+ EELEC = -21209.8478 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.0319
+ Density = 0.9839
+ DV/DL = -58.1157
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 300.72 PRESS = 0.0
+ Etot = -15409.3101 EKtot = 3568.2185 EPtot = -18977.5286
+ BOND = 19.6197 ANGLE = 24.5561 DIHED = 22.6693
+ 1-4 NB = 17.1368 1-4 EEL = -663.8051 VDWAALS = 2823.6693
+ EELEC = -21221.3748 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60424.1427
+ Density = 0.9818
+ DV/DL = -60.9604
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 300.72 PRESS = 0.0
+ Etot = -15409.3101 EKtot = 3568.2185 EPtot = -18977.5286
+ BOND = 19.6197 ANGLE = 24.5561 DIHED = 22.6693
+ 1-4 NB = 17.1368 1-4 EEL = -663.8051 VDWAALS = 2823.6693
+ EELEC = -21221.3748 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60424.1427
+ Density = 0.9818
+ DV/DL = -60.9604
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 296.11 PRESS = 0.0
+ Etot = -15534.2460 EKtot = 3513.4883 EPtot = -19047.7343
+ BOND = 16.4772 ANGLE = 17.0841 DIHED = 24.8772
+ 1-4 NB = 15.8301 1-4 EEL = -661.0835 VDWAALS = 2752.0705
+ EELEC = -21212.9898 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60192.3031
+ Density = 0.9856
+ DV/DL = -54.4875
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 296.11 PRESS = 0.0
+ Etot = -15534.2460 EKtot = 3513.4883 EPtot = -19047.7343
+ BOND = 16.4772 ANGLE = 17.0841 DIHED = 24.8772
+ 1-4 NB = 15.8301 1-4 EEL = -661.0835 VDWAALS = 2752.0705
+ EELEC = -21212.9898 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60192.3031
+ Density = 0.9856
+ DV/DL = -54.4875
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 294.68 PRESS = 0.0
+ Etot = -15594.2160 EKtot = 3496.5056 EPtot = -19090.7216
+ BOND = 16.9310 ANGLE = 24.5155 DIHED = 29.7599
+ 1-4 NB = 15.1975 1-4 EEL = -669.5242 VDWAALS = 2803.6820
+ EELEC = -21311.2833 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60386.1063
+ Density = 0.9824
+ DV/DL = -59.9339
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 294.68 PRESS = 0.0
+ Etot = -15594.2160 EKtot = 3496.5056 EPtot = -19090.7216
+ BOND = 16.9310 ANGLE = 24.5155 DIHED = 29.7599
+ 1-4 NB = 15.1975 1-4 EEL = -669.5242 VDWAALS = 2803.6820
+ EELEC = -21311.2833 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60386.1063
+ Density = 0.9824
+ DV/DL = -59.9339
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 293.72 PRESS = 0.0
+ Etot = -15585.5326 EKtot = 3485.1602 EPtot = -19070.6928
+ BOND = 22.2095 ANGLE = 26.7843 DIHED = 26.7283
+ 1-4 NB = 15.1322 1-4 EEL = -673.3052 VDWAALS = 2792.4330
+ EELEC = -21280.6749 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60444.4698
+ Density = 0.9815
+ DV/DL = -62.1638
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 293.72 PRESS = 0.0
+ Etot = -15585.5326 EKtot = 3485.1602 EPtot = -19070.6928
+ BOND = 22.2095 ANGLE = 26.7843 DIHED = 26.7283
+ 1-4 NB = 15.1322 1-4 EEL = -673.3052 VDWAALS = 2792.4330
+ EELEC = -21280.6749 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60444.4698
+ Density = 0.9815
+ DV/DL = -62.1638
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 299.86 PRESS = 0.0
+ Etot = -15507.5334 EKtot = 3557.9875 EPtot = -19065.5209
+ BOND = 27.5575 ANGLE = 21.1738 DIHED = 29.3888
+ 1-4 NB = 16.6088 1-4 EEL = -676.8173 VDWAALS = 2727.1167
+ EELEC = -21210.5492 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.0018
+ Density = 0.9897
+ DV/DL = -49.4768
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 299.86 PRESS = 0.0
+ Etot = -15507.5334 EKtot = 3557.9875 EPtot = -19065.5209
+ BOND = 27.5575 ANGLE = 21.1738 DIHED = 29.3888
+ 1-4 NB = 16.6088 1-4 EEL = -676.8173 VDWAALS = 2727.1167
+ EELEC = -21210.5492 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.0018
+ Density = 0.9897
+ DV/DL = -49.4768
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 297.05 PRESS = 0.0
+ Etot = -15531.1747 EKtot = 3524.6560 EPtot = -19055.8307
+ BOND = 16.1017 ANGLE = 25.9898 DIHED = 23.7954
+ 1-4 NB = 15.0066 1-4 EEL = -666.5005 VDWAALS = 2727.7838
+ EELEC = -21198.0076 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.0513
+ Density = 0.9850
+ DV/DL = -54.0855
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 297.05 PRESS = 0.0
+ Etot = -15531.1747 EKtot = 3524.6560 EPtot = -19055.8307
+ BOND = 16.1017 ANGLE = 25.9898 DIHED = 23.7954
+ 1-4 NB = 15.0066 1-4 EEL = -666.5005 VDWAALS = 2727.7838
+ EELEC = -21198.0076 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.0513
+ Density = 0.9850
+ DV/DL = -54.0855
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 299.75 PRESS = 0.0
+ Etot = -15568.2926 EKtot = 3556.6309 EPtot = -19124.9235
+ BOND = 24.7598 ANGLE = 24.5529 DIHED = 15.5920
+ 1-4 NB = 14.4992 1-4 EEL = -666.4127 VDWAALS = 2726.5591
+ EELEC = -21264.4738 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59857.5721
+ Density = 0.9911
+ DV/DL = -54.9054
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 299.75 PRESS = 0.0
+ Etot = -15568.2926 EKtot = 3556.6309 EPtot = -19124.9235
+ BOND = 24.7598 ANGLE = 24.5529 DIHED = 15.5920
+ 1-4 NB = 14.4992 1-4 EEL = -666.4127 VDWAALS = 2726.5591
+ EELEC = -21264.4738 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59857.5721
+ Density = 0.9911
+ DV/DL = -54.9054
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 300.04 PRESS = 0.0
+ Etot = -15444.4686 EKtot = 3560.1499 EPtot = -19004.6185
+ BOND = 23.0031 ANGLE = 20.5558 DIHED = 26.3117
+ 1-4 NB = 15.9718 1-4 EEL = -667.4708 VDWAALS = 2801.7573
+ EELEC = -21224.7474 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.9691
+ Density = 0.9876
+ DV/DL = -57.6510
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 300.04 PRESS = 0.0
+ Etot = -15444.4686 EKtot = 3560.1499 EPtot = -19004.6185
+ BOND = 23.0031 ANGLE = 20.5558 DIHED = 26.3117
+ 1-4 NB = 15.9718 1-4 EEL = -667.4708 VDWAALS = 2801.7573
+ EELEC = -21224.7474 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.9691
+ Density = 0.9876
+ DV/DL = -57.6510
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 296.50 PRESS = 0.0
+ Etot = -15452.8462 EKtot = 3518.1147 EPtot = -18970.9609
+ BOND = 25.3217 ANGLE = 19.9531 DIHED = 26.6692
+ 1-4 NB = 16.8475 1-4 EEL = -668.1305 VDWAALS = 2870.8826
+ EELEC = -21262.5046 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.4827
+ Density = 0.9882
+ DV/DL = -61.5582
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 296.50 PRESS = 0.0
+ Etot = -15452.8462 EKtot = 3518.1147 EPtot = -18970.9609
+ BOND = 25.3217 ANGLE = 19.9531 DIHED = 26.6692
+ 1-4 NB = 16.8475 1-4 EEL = -668.1305 VDWAALS = 2870.8826
+ EELEC = -21262.5046 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60030.4827
+ Density = 0.9882
+ DV/DL = -61.5582
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 304.13 PRESS = 0.0
+ Etot = -15470.4696 EKtot = 3608.6187 EPtot = -19079.0882
+ BOND = 26.9711 ANGLE = 22.7415 DIHED = 27.1076
+ 1-4 NB = 15.6297 1-4 EEL = -669.8231 VDWAALS = 2919.0738
+ EELEC = -21420.7888 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59677.9317
+ Density = 0.9941
+ DV/DL = -59.3796
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 304.13 PRESS = 0.0
+ Etot = -15470.4696 EKtot = 3608.6187 EPtot = -19079.0882
+ BOND = 26.9711 ANGLE = 22.7415 DIHED = 27.1076
+ 1-4 NB = 15.6297 1-4 EEL = -669.8231 VDWAALS = 2919.0738
+ EELEC = -21420.7888 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59677.9317
+ Density = 0.9941
+ DV/DL = -59.3796
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 296.39 PRESS = 0.0
+ Etot = -15468.1403 EKtot = 3516.7822 EPtot = -18984.9225
+ BOND = 29.5430 ANGLE = 26.9236 DIHED = 25.0557
+ 1-4 NB = 17.1284 1-4 EEL = -666.6145 VDWAALS = 2739.2949
+ EELEC = -21156.2536 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60358.3641
+ Density = 0.9829
+ DV/DL = -60.3020
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 296.39 PRESS = 0.0
+ Etot = -15468.1403 EKtot = 3516.7822 EPtot = -18984.9225
+ BOND = 29.5430 ANGLE = 26.9236 DIHED = 25.0557
+ 1-4 NB = 17.1284 1-4 EEL = -666.6145 VDWAALS = 2739.2949
+ EELEC = -21156.2536 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60358.3641
+ Density = 0.9829
+ DV/DL = -60.3020
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 303.51 PRESS = 0.0
+ Etot = -15320.9873 EKtot = 3601.3345 EPtot = -18922.3218
+ BOND = 36.3142 ANGLE = 21.3734 DIHED = 19.7597
+ 1-4 NB = 14.4444 1-4 EEL = -659.0270 VDWAALS = 2857.6213
+ EELEC = -21212.8077 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.3934
+ Density = 0.9813
+ DV/DL = -53.7430
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 303.51 PRESS = 0.0
+ Etot = -15320.9873 EKtot = 3601.3345 EPtot = -18922.3218
+ BOND = 36.3142 ANGLE = 21.3734 DIHED = 19.7597
+ 1-4 NB = 14.4444 1-4 EEL = -659.0270 VDWAALS = 2857.6213
+ EELEC = -21212.8077 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.3934
+ Density = 0.9813
+ DV/DL = -53.7430
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 293.28 PRESS = 0.0
+ Etot = -15545.6234 EKtot = 3479.8647 EPtot = -19025.4882
+ BOND = 20.2632 ANGLE = 21.9097 DIHED = 20.0796
+ 1-4 NB = 16.4788 1-4 EEL = -668.0034 VDWAALS = 2857.7081
+ EELEC = -21293.9242 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60270.6328
+ Density = 0.9843
+ DV/DL = -56.8244
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 293.28 PRESS = 0.0
+ Etot = -15545.6234 EKtot = 3479.8647 EPtot = -19025.4882
+ BOND = 20.2632 ANGLE = 21.9097 DIHED = 20.0796
+ 1-4 NB = 16.4788 1-4 EEL = -668.0034 VDWAALS = 2857.7081
+ EELEC = -21293.9242 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60270.6328
+ Density = 0.9843
+ DV/DL = -56.8244
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 293.77 PRESS = 0.0
+ Etot = -15513.8359 EKtot = 3485.6860 EPtot = -18999.5219
+ BOND = 21.3177 ANGLE = 23.1576 DIHED = 25.6750
+ 1-4 NB = 16.2937 1-4 EEL = -671.8089 VDWAALS = 2796.9483
+ EELEC = -21211.1053 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.3792
+ Density = 0.9873
+ DV/DL = -55.2105
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 293.77 PRESS = 0.0
+ Etot = -15513.8359 EKtot = 3485.6860 EPtot = -18999.5219
+ BOND = 21.3177 ANGLE = 23.1576 DIHED = 25.6750
+ 1-4 NB = 16.2937 1-4 EEL = -671.8089 VDWAALS = 2796.9483
+ EELEC = -21211.1053 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.3792
+ Density = 0.9873
+ DV/DL = -55.2105
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 298.90 PRESS = 0.0
+ Etot = -15581.3873 EKtot = 3546.6260 EPtot = -19128.0133
+ BOND = 19.9466 ANGLE = 20.7887 DIHED = 26.4814
+ 1-4 NB = 16.1254 1-4 EEL = -667.3567 VDWAALS = 2910.7199
+ EELEC = -21454.7186 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59890.9123
+ Density = 0.9905
+ DV/DL = -57.4223
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 298.90 PRESS = 0.0
+ Etot = -15581.3873 EKtot = 3546.6260 EPtot = -19128.0133
+ BOND = 19.9466 ANGLE = 20.7887 DIHED = 26.4814
+ 1-4 NB = 16.1254 1-4 EEL = -667.3567 VDWAALS = 2910.7199
+ EELEC = -21454.7186 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59890.9123
+ Density = 0.9905
+ DV/DL = -57.4223
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 296.76 PRESS = 0.0
+ Etot = -15545.9679 EKtot = 3521.2034 EPtot = -19067.1713
+ BOND = 31.6207 ANGLE = 23.4686 DIHED = 23.4034
+ 1-4 NB = 16.9369 1-4 EEL = -663.8225 VDWAALS = 2698.5890
+ EELEC = -21197.3673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59587.6354
+ Density = 0.9956
+ DV/DL = -58.5865
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 296.76 PRESS = 0.0
+ Etot = -15545.9679 EKtot = 3521.2034 EPtot = -19067.1713
+ BOND = 31.6207 ANGLE = 23.4686 DIHED = 23.4034
+ 1-4 NB = 16.9369 1-4 EEL = -663.8225 VDWAALS = 2698.5890
+ EELEC = -21197.3673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59587.6354
+ Density = 0.9956
+ DV/DL = -58.5865
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.11091
+
+| TI region 1
+
+
+ NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 297.12 PRESS = 0.0
+ Etot = -15409.3214 EKtot = 3525.5430 EPtot = -18934.8644
+ BOND = 19.7381 ANGLE = 25.9247 DIHED = 20.5047
+ 1-4 NB = 15.2181 1-4 EEL = -662.5657 VDWAALS = 2816.8236
+ EELEC = -21170.5079 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.0824
+ Density = 0.9900
+ DV/DL = -56.5514
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 297.12 PRESS = 0.0
+ Etot = -15409.3214 EKtot = 3525.5430 EPtot = -18934.8644
+ BOND = 19.7381 ANGLE = 25.9247 DIHED = 20.5047
+ 1-4 NB = 15.2181 1-4 EEL = -662.5657 VDWAALS = 2816.8236
+ EELEC = -21170.5079 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.0824
+ Density = 0.9900
+ DV/DL = -56.5514
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 297.29 PRESS = 0.0
+ Etot = -15448.6694 EKtot = 3527.4976 EPtot = -18976.1670
+ BOND = 22.0031 ANGLE = 24.7059 DIHED = 25.9729
+ 1-4 NB = 14.3300 1-4 EEL = -668.1505 VDWAALS = 2755.5226
+ EELEC = -21150.5508 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.3430
+ Density = 0.9859
+ DV/DL = -58.8379
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 297.29 PRESS = 0.0
+ Etot = -15448.6694 EKtot = 3527.4976 EPtot = -18976.1670
+ BOND = 22.0031 ANGLE = 24.7059 DIHED = 25.9729
+ 1-4 NB = 14.3300 1-4 EEL = -668.1505 VDWAALS = 2755.5226
+ EELEC = -21150.5508 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.3430
+ Density = 0.9859
+ DV/DL = -58.8379
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 302.40 PRESS = 0.0
+ Etot = -15361.9897 EKtot = 3588.1455 EPtot = -18950.1352
+ BOND = 18.8821 ANGLE = 30.7368 DIHED = 20.8507
+ 1-4 NB = 13.2787 1-4 EEL = -661.9245 VDWAALS = 2602.6635
+ EELEC = -20974.6226 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60678.1137
+ Density = 0.9777
+ DV/DL = -60.4050
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 302.40 PRESS = 0.0
+ Etot = -15361.9897 EKtot = 3588.1455 EPtot = -18950.1352
+ BOND = 18.8821 ANGLE = 30.7368 DIHED = 20.8507
+ 1-4 NB = 13.2787 1-4 EEL = -661.9245 VDWAALS = 2602.6635
+ EELEC = -20974.6226 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60678.1137
+ Density = 0.9777
+ DV/DL = -60.4050
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 296.69 PRESS = 0.0
+ Etot = -15438.0408 EKtot = 3520.4312 EPtot = -18958.4720
+ BOND = 19.0459 ANGLE = 27.9680 DIHED = 16.8830
+ 1-4 NB = 16.6578 1-4 EEL = -662.3531 VDWAALS = 2666.3912
+ EELEC = -21043.0648 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.3247
+ Density = 0.9873
+ DV/DL = -61.1394
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 296.69 PRESS = 0.0
+ Etot = -15438.0408 EKtot = 3520.4312 EPtot = -18958.4720
+ BOND = 19.0459 ANGLE = 27.9680 DIHED = 16.8830
+ 1-4 NB = 16.6578 1-4 EEL = -662.3531 VDWAALS = 2666.3912
+ EELEC = -21043.0648 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.3247
+ Density = 0.9873
+ DV/DL = -61.1394
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 301.05 PRESS = 0.0
+ Etot = -15520.9179 EKtot = 3572.1335 EPtot = -19093.0515
+ BOND = 24.2117 ANGLE = 22.1187 DIHED = 23.6871
+ 1-4 NB = 14.3615 1-4 EEL = -660.5638 VDWAALS = 2843.1291
+ EELEC = -21359.9958 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.9657
+ Density = 0.9907
+ DV/DL = -60.6600
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 301.05 PRESS = 0.0
+ Etot = -15520.9179 EKtot = 3572.1335 EPtot = -19093.0515
+ BOND = 24.2117 ANGLE = 22.1187 DIHED = 23.6871
+ 1-4 NB = 14.3615 1-4 EEL = -660.5638 VDWAALS = 2843.1291
+ EELEC = -21359.9958 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.9657
+ Density = 0.9907
+ DV/DL = -60.6600
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 295.07 PRESS = 0.0
+ Etot = -15553.0571 EKtot = 3501.1804 EPtot = -19054.2375
+ BOND = 22.2141 ANGLE = 16.5877 DIHED = 22.3977
+ 1-4 NB = 13.4161 1-4 EEL = -659.8190 VDWAALS = 2736.0316
+ EELEC = -21205.0657 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59368.3894
+ Density = 0.9992
+ DV/DL = -64.2908
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 295.07 PRESS = 0.0
+ Etot = -15553.0571 EKtot = 3501.1804 EPtot = -19054.2375
+ BOND = 22.2141 ANGLE = 16.5877 DIHED = 22.3977
+ 1-4 NB = 13.4161 1-4 EEL = -659.8190 VDWAALS = 2736.0316
+ EELEC = -21205.0657 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59368.3894
+ Density = 0.9992
+ DV/DL = -64.2908
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 305.69 PRESS = 0.0
+ Etot = -15336.7261 EKtot = 3627.2053 EPtot = -18963.9315
+ BOND = 18.4217 ANGLE = 21.4152 DIHED = 17.7060
+ 1-4 NB = 14.7244 1-4 EEL = -660.8762 VDWAALS = 2723.0620
+ EELEC = -21098.3845 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59331.6288
+ Density = 0.9999
+ DV/DL = -67.1404
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 305.69 PRESS = 0.0
+ Etot = -15336.7261 EKtot = 3627.2053 EPtot = -18963.9315
+ BOND = 18.4217 ANGLE = 21.4152 DIHED = 17.7060
+ 1-4 NB = 14.7244 1-4 EEL = -660.8762 VDWAALS = 2723.0620
+ EELEC = -21098.3845 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59331.6288
+ Density = 0.9999
+ DV/DL = -67.1404
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 294.28 PRESS = 0.0
+ Etot = -15492.0082 EKtot = 3491.7871 EPtot = -18983.7953
+ BOND = 24.6018 ANGLE = 26.8857 DIHED = 23.6460
+ 1-4 NB = 12.5131 1-4 EEL = -657.9480 VDWAALS = 2767.8673
+ EELEC = -21181.3613 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.0059
+ Density = 0.9900
+ DV/DL = -60.1888
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 294.28 PRESS = 0.0
+ Etot = -15492.0082 EKtot = 3491.7871 EPtot = -18983.7953
+ BOND = 24.6018 ANGLE = 26.8857 DIHED = 23.6460
+ 1-4 NB = 12.5131 1-4 EEL = -657.9480 VDWAALS = 2767.8673
+ EELEC = -21181.3613 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.0059
+ Density = 0.9900
+ DV/DL = -60.1888
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 301.12 PRESS = 0.0
+ Etot = -15363.9040 EKtot = 3573.0010 EPtot = -18936.9050
+ BOND = 21.9435 ANGLE = 22.8961 DIHED = 25.2258
+ 1-4 NB = 18.2155 1-4 EEL = -667.3394 VDWAALS = 2802.5089
+ EELEC = -21160.3554 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.8902
+ Density = 0.9859
+ DV/DL = -62.3662
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 301.12 PRESS = 0.0
+ Etot = -15363.9040 EKtot = 3573.0010 EPtot = -18936.9050
+ BOND = 21.9435 ANGLE = 22.8961 DIHED = 25.2258
+ 1-4 NB = 18.2155 1-4 EEL = -667.3394 VDWAALS = 2802.5089
+ EELEC = -21160.3554 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.8902
+ Density = 0.9859
+ DV/DL = -62.3662
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 294.56 PRESS = 0.0
+ Etot = -15533.3609 EKtot = 3495.0781 EPtot = -19028.4391
+ BOND = 21.8535 ANGLE = 27.3499 DIHED = 21.9518
+ 1-4 NB = 16.4541 1-4 EEL = -663.4056 VDWAALS = 2713.5020
+ EELEC = -21166.1447 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59861.6780
+ Density = 0.9910
+ DV/DL = -54.6186
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 294.56 PRESS = 0.0
+ Etot = -15533.3609 EKtot = 3495.0781 EPtot = -19028.4391
+ BOND = 21.8535 ANGLE = 27.3499 DIHED = 21.9518
+ 1-4 NB = 16.4541 1-4 EEL = -663.4056 VDWAALS = 2713.5020
+ EELEC = -21166.1447 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59861.6780
+ Density = 0.9910
+ DV/DL = -54.6186
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.16811
+
+| TI region 1
+
+
+ NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 296.60 PRESS = 0.0
+ Etot = -15550.0970 EKtot = 3519.3215 EPtot = -19069.4185
+ BOND = 20.4964 ANGLE = 23.4803 DIHED = 19.6489
+ 1-4 NB = 17.0247 1-4 EEL = -672.8316 VDWAALS = 2794.8194
+ EELEC = -21272.0565 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60226.0312
+ Density = 0.9850
+ DV/DL = -55.5225
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 296.60 PRESS = 0.0
+ Etot = -15550.0970 EKtot = 3519.3215 EPtot = -19069.4185
+ BOND = 20.4964 ANGLE = 23.4803 DIHED = 19.6489
+ 1-4 NB = 17.0247 1-4 EEL = -672.8316 VDWAALS = 2794.8194
+ EELEC = -21272.0565 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60226.0312
+ Density = 0.9850
+ DV/DL = -55.5225
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 298.39 PRESS = 0.0
+ Etot = -15546.9857 EKtot = 3540.5183 EPtot = -19087.5040
+ BOND = 30.3518 ANGLE = 19.3643 DIHED = 26.8779
+ 1-4 NB = 15.2290 1-4 EEL = -661.6680 VDWAALS = 2822.0194
+ EELEC = -21339.6785 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.2640
+ Density = 0.9907
+ DV/DL = -58.7205
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 298.39 PRESS = 0.0
+ Etot = -15546.9857 EKtot = 3540.5183 EPtot = -19087.5040
+ BOND = 30.3518 ANGLE = 19.3643 DIHED = 26.8779
+ 1-4 NB = 15.2290 1-4 EEL = -661.6680 VDWAALS = 2822.0194
+ EELEC = -21339.6785 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.2640
+ Density = 0.9907
+ DV/DL = -58.7205
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 293.55 PRESS = 0.0
+ Etot = -15434.4711 EKtot = 3483.0781 EPtot = -18917.5492
+ BOND = 21.9342 ANGLE = 20.6497 DIHED = 21.5745
+ 1-4 NB = 15.7710 1-4 EEL = -666.3227 VDWAALS = 2795.3037
+ EELEC = -21126.4597 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.3717
+ Density = 0.9839
+ DV/DL = -67.2007
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 293.55 PRESS = 0.0
+ Etot = -15434.4711 EKtot = 3483.0781 EPtot = -18917.5492
+ BOND = 21.9342 ANGLE = 20.6497 DIHED = 21.5745
+ 1-4 NB = 15.7710 1-4 EEL = -666.3227 VDWAALS = 2795.3037
+ EELEC = -21126.4597 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.3717
+ Density = 0.9839
+ DV/DL = -67.2007
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 297.99 PRESS = 0.0
+ Etot = -15545.5065 EKtot = 3535.7559 EPtot = -19081.2623
+ BOND = 21.7053 ANGLE = 17.0323 DIHED = 19.8111
+ 1-4 NB = 16.3932 1-4 EEL = -669.6775 VDWAALS = 2713.4058
+ EELEC = -21199.9325 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.0601
+ Density = 0.9917
+ DV/DL = -59.9084
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 297.99 PRESS = 0.0
+ Etot = -15545.5065 EKtot = 3535.7559 EPtot = -19081.2623
+ BOND = 21.7053 ANGLE = 17.0323 DIHED = 19.8111
+ 1-4 NB = 16.3932 1-4 EEL = -669.6775 VDWAALS = 2713.4058
+ EELEC = -21199.9325 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.0601
+ Density = 0.9917
+ DV/DL = -59.9084
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 302.10 PRESS = 0.0
+ Etot = -15441.4075 EKtot = 3584.5596 EPtot = -19025.9671
+ BOND = 17.4431 ANGLE = 24.9269 DIHED = 19.4419
+ 1-4 NB = 13.7082 1-4 EEL = -662.8654 VDWAALS = 2769.7410
+ EELEC = -21208.3628 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59579.9725
+ Density = 0.9957
+ DV/DL = -62.0842
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 302.10 PRESS = 0.0
+ Etot = -15441.4075 EKtot = 3584.5596 EPtot = -19025.9671
+ BOND = 17.4431 ANGLE = 24.9269 DIHED = 19.4419
+ 1-4 NB = 13.7082 1-4 EEL = -662.8654 VDWAALS = 2769.7410
+ EELEC = -21208.3628 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59579.9725
+ Density = 0.9957
+ DV/DL = -62.0842
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 299.76 PRESS = 0.0
+ Etot = -15488.2562 EKtot = 3556.8384 EPtot = -19045.0946
+ BOND = 18.6616 ANGLE = 21.5983 DIHED = 24.7026
+ 1-4 NB = 14.7415 1-4 EEL = -665.8415 VDWAALS = 2786.1658
+ EELEC = -21245.1230 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59711.4250
+ Density = 0.9935
+ DV/DL = -62.8008
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 299.76 PRESS = 0.0
+ Etot = -15488.2562 EKtot = 3556.8384 EPtot = -19045.0946
+ BOND = 18.6616 ANGLE = 21.5983 DIHED = 24.7026
+ 1-4 NB = 14.7415 1-4 EEL = -665.8415 VDWAALS = 2786.1658
+ EELEC = -21245.1230 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59711.4250
+ Density = 0.9935
+ DV/DL = -62.8008
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 294.18 PRESS = 0.0
+ Etot = -15656.3197 EKtot = 3490.6035 EPtot = -19146.9233
+ BOND = 27.4008 ANGLE = 25.5447 DIHED = 20.4548
+ 1-4 NB = 15.4351 1-4 EEL = -663.3131 VDWAALS = 2861.8005
+ EELEC = -21434.2460 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59693.6442
+ Density = 0.9938
+ DV/DL = -60.4634
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 294.18 PRESS = 0.0
+ Etot = -15656.3197 EKtot = 3490.6035 EPtot = -19146.9233
+ BOND = 27.4008 ANGLE = 25.5447 DIHED = 20.4548
+ 1-4 NB = 15.4351 1-4 EEL = -663.3131 VDWAALS = 2861.8005
+ EELEC = -21434.2460 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59693.6442
+ Density = 0.9938
+ DV/DL = -60.4634
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 296.20 PRESS = 0.0
+ Etot = -15431.1806 EKtot = 3514.5293 EPtot = -18945.7099
+ BOND = 11.3425 ANGLE = 19.1259 DIHED = 25.9640
+ 1-4 NB = 16.4503 1-4 EEL = -665.9038 VDWAALS = 2758.7133
+ EELEC = -21111.4021 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.2992
+ Density = 0.9877
+ DV/DL = -55.7594
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 296.20 PRESS = 0.0
+ Etot = -15431.1806 EKtot = 3514.5293 EPtot = -18945.7099
+ BOND = 11.3425 ANGLE = 19.1259 DIHED = 25.9640
+ 1-4 NB = 16.4503 1-4 EEL = -665.9038 VDWAALS = 2758.7133
+ EELEC = -21111.4021 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.2992
+ Density = 0.9877
+ DV/DL = -55.7594
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 298.62 PRESS = 0.0
+ Etot = -15386.6965 EKtot = 3543.2578 EPtot = -18929.9543
+ BOND = 22.3863 ANGLE = 22.2962 DIHED = 24.2202
+ 1-4 NB = 15.3671 1-4 EEL = -658.5980 VDWAALS = 2682.0931
+ EELEC = -21037.7192 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60781.2767
+ Density = 0.9760
+ DV/DL = -65.8991
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 298.62 PRESS = 0.0
+ Etot = -15386.6965 EKtot = 3543.2578 EPtot = -18929.9543
+ BOND = 22.3863 ANGLE = 22.2962 DIHED = 24.2202
+ 1-4 NB = 15.3671 1-4 EEL = -658.5980 VDWAALS = 2682.0931
+ EELEC = -21037.7192 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60781.2767
+ Density = 0.9760
+ DV/DL = -65.8991
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 299.96 PRESS = 0.0
+ Etot = -15441.5507 EKtot = 3559.1941 EPtot = -19000.7448
+ BOND = 29.8027 ANGLE = 23.7329 DIHED = 20.3382
+ 1-4 NB = 15.2069 1-4 EEL = -663.7775 VDWAALS = 2818.7462
+ EELEC = -21244.7942 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60380.1339
+ Density = 0.9825
+ DV/DL = -61.3310
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 299.96 PRESS = 0.0
+ Etot = -15441.5507 EKtot = 3559.1941 EPtot = -19000.7448
+ BOND = 29.8027 ANGLE = 23.7329 DIHED = 20.3382
+ 1-4 NB = 15.2069 1-4 EEL = -663.7775 VDWAALS = 2818.7462
+ EELEC = -21244.7942 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60380.1339
+ Density = 0.9825
+ DV/DL = -61.3310
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 297.95 PRESS = 0.0
+ Etot = -15494.8076 EKtot = 3535.3772 EPtot = -19030.1848
+ BOND = 21.3259 ANGLE = 21.3613 DIHED = 25.7337
+ 1-4 NB = 15.4121 1-4 EEL = -658.5681 VDWAALS = 2846.4538
+ EELEC = -21301.9035 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60444.9002
+ Density = 0.9814
+ DV/DL = -56.6693
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 297.95 PRESS = 0.0
+ Etot = -15494.8076 EKtot = 3535.3772 EPtot = -19030.1848
+ BOND = 21.3259 ANGLE = 21.3613 DIHED = 25.7337
+ 1-4 NB = 15.4121 1-4 EEL = -658.5681 VDWAALS = 2846.4538
+ EELEC = -21301.9035 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60444.9002
+ Density = 0.9814
+ DV/DL = -56.6693
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 298.23 PRESS = 0.0
+ Etot = -15394.8987 EKtot = 3538.6292 EPtot = -18933.5278
+ BOND = 28.5696 ANGLE = 27.0817 DIHED = 21.5842
+ 1-4 NB = 19.6193 1-4 EEL = -670.5670 VDWAALS = 2864.9764
+ EELEC = -21224.7921 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.4028
+ Density = 0.9821
+ DV/DL = -50.4915
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 298.23 PRESS = 0.0
+ Etot = -15394.8987 EKtot = 3538.6292 EPtot = -18933.5278
+ BOND = 28.5696 ANGLE = 27.0817 DIHED = 21.5842
+ 1-4 NB = 19.6193 1-4 EEL = -670.5670 VDWAALS = 2864.9764
+ EELEC = -21224.7921 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.4028
+ Density = 0.9821
+ DV/DL = -50.4915
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 299.10 PRESS = 0.0
+ Etot = -15435.4738 EKtot = 3548.9788 EPtot = -18984.4526
+ BOND = 23.4829 ANGLE = 15.9547 DIHED = 25.8368
+ 1-4 NB = 15.5708 1-4 EEL = -663.6141 VDWAALS = 2701.9693
+ EELEC = -21103.6530 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60778.6798
+ Density = 0.9761
+ DV/DL = -54.9961
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 299.10 PRESS = 0.0
+ Etot = -15435.4738 EKtot = 3548.9788 EPtot = -18984.4526
+ BOND = 23.4829 ANGLE = 15.9547 DIHED = 25.8368
+ 1-4 NB = 15.5708 1-4 EEL = -663.6141 VDWAALS = 2701.9693
+ EELEC = -21103.6530 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60778.6798
+ Density = 0.9761
+ DV/DL = -54.9961
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 298.37 PRESS = 0.0
+ Etot = -15435.7329 EKtot = 3540.3738 EPtot = -18976.1066
+ BOND = 23.5210 ANGLE = 19.6739 DIHED = 28.4805
+ 1-4 NB = 15.5650 1-4 EEL = -671.3733 VDWAALS = 2786.4870
+ EELEC = -21178.4607 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60022.3274
+ Density = 0.9884
+ DV/DL = -63.2378
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 298.37 PRESS = 0.0
+ Etot = -15435.7329 EKtot = 3540.3738 EPtot = -18976.1066
+ BOND = 23.5210 ANGLE = 19.6739 DIHED = 28.4805
+ 1-4 NB = 15.5650 1-4 EEL = -671.3733 VDWAALS = 2786.4870
+ EELEC = -21178.4607 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60022.3274
+ Density = 0.9884
+ DV/DL = -63.2378
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 294.06 PRESS = 0.0
+ Etot = -15557.4871 EKtot = 3489.1646 EPtot = -19046.6516
+ BOND = 27.1957 ANGLE = 25.9958 DIHED = 23.9549
+ 1-4 NB = 14.1895 1-4 EEL = -671.1793 VDWAALS = 2725.0741
+ EELEC = -21191.8822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60320.7497
+ Density = 0.9835
+ DV/DL = -52.6956
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 294.06 PRESS = 0.0
+ Etot = -15557.4871 EKtot = 3489.1646 EPtot = -19046.6516
+ BOND = 27.1957 ANGLE = 25.9958 DIHED = 23.9549
+ 1-4 NB = 14.1895 1-4 EEL = -671.1793 VDWAALS = 2725.0741
+ EELEC = -21191.8822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60320.7497
+ Density = 0.9835
+ DV/DL = -52.6956
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 291.47 PRESS = 0.0
+ Etot = -15593.7543 EKtot = 3458.3984 EPtot = -19052.1528
+ BOND = 17.8907 ANGLE = 20.1861 DIHED = 27.6703
+ 1-4 NB = 14.7196 1-4 EEL = -666.7458 VDWAALS = 2740.8091
+ EELEC = -21206.6828 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.7065
+ Density = 0.9877
+ DV/DL = -59.4005
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 291.47 PRESS = 0.0
+ Etot = -15593.7543 EKtot = 3458.3984 EPtot = -19052.1528
+ BOND = 17.8907 ANGLE = 20.1861 DIHED = 27.6703
+ 1-4 NB = 14.7196 1-4 EEL = -666.7458 VDWAALS = 2740.8091
+ EELEC = -21206.6828 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.7065
+ Density = 0.9877
+ DV/DL = -59.4005
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 301.35 PRESS = 0.0
+ Etot = -15450.4724 EKtot = 3575.6572 EPtot = -19026.1296
+ BOND = 16.4314 ANGLE = 18.6812 DIHED = 26.0541
+ 1-4 NB = 16.8445 1-4 EEL = -672.9048 VDWAALS = 2654.2099
+ EELEC = -21085.4459 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.6456
+ Density = 0.9883
+ DV/DL = -57.6201
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 301.35 PRESS = 0.0
+ Etot = -15450.4724 EKtot = 3575.6572 EPtot = -19026.1296
+ BOND = 16.4314 ANGLE = 18.6812 DIHED = 26.0541
+ 1-4 NB = 16.8445 1-4 EEL = -672.9048 VDWAALS = 2654.2099
+ EELEC = -21085.4459 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60024.6456
+ Density = 0.9883
+ DV/DL = -57.6201
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 300.76 PRESS = 0.0
+ Etot = -15320.0503 EKtot = 3568.6321 EPtot = -18888.6824
+ BOND = 34.4310 ANGLE = 21.3154 DIHED = 23.9681
+ 1-4 NB = 15.4906 1-4 EEL = -670.7296 VDWAALS = 2711.8715
+ EELEC = -21025.0294 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.4107
+ Density = 0.9883
+ DV/DL = -58.5148
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 300.76 PRESS = 0.0
+ Etot = -15320.0503 EKtot = 3568.6321 EPtot = -18888.6824
+ BOND = 34.4310 ANGLE = 21.3154 DIHED = 23.9681
+ 1-4 NB = 15.4906 1-4 EEL = -670.7296 VDWAALS = 2711.8715
+ EELEC = -21025.0294 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.4107
+ Density = 0.9883
+ DV/DL = -58.5148
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 300.48 PRESS = 0.0
+ Etot = -15541.8180 EKtot = 3565.3374 EPtot = -19107.1554
+ BOND = 25.9497 ANGLE = 18.4279 DIHED = 23.7872
+ 1-4 NB = 16.8073 1-4 EEL = -674.2914 VDWAALS = 2896.9056
+ EELEC = -21414.7417 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.3091
+ Density = 0.9916
+ DV/DL = -58.0776
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 300.48 PRESS = 0.0
+ Etot = -15541.8180 EKtot = 3565.3374 EPtot = -19107.1554
+ BOND = 25.9497 ANGLE = 18.4279 DIHED = 23.7872
+ 1-4 NB = 16.8073 1-4 EEL = -674.2914 VDWAALS = 2896.9056
+ EELEC = -21414.7417 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.3091
+ Density = 0.9916
+ DV/DL = -58.0776
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 303.94 PRESS = 0.0
+ Etot = -15471.9024 EKtot = 3606.3706 EPtot = -19078.2730
+ BOND = 30.2717 ANGLE = 21.1989 DIHED = 20.3630
+ 1-4 NB = 15.7418 1-4 EEL = -666.1793 VDWAALS = 2807.0667
+ EELEC = -21306.7358 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60211.2496
+ Density = 0.9853
+ DV/DL = -55.4939
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 303.94 PRESS = 0.0
+ Etot = -15471.9024 EKtot = 3606.3706 EPtot = -19078.2730
+ BOND = 30.2717 ANGLE = 21.1989 DIHED = 20.3630
+ 1-4 NB = 15.7418 1-4 EEL = -666.1793 VDWAALS = 2807.0667
+ EELEC = -21306.7358 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60211.2496
+ Density = 0.9853
+ DV/DL = -55.4939
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.47 PRESS = 0.0
+ Etot = -15528.4489 EKtot = 3541.5400 EPtot = -19069.9889
+ BOND = 14.1150 ANGLE = 26.6767 DIHED = 21.1822
+ 1-4 NB = 13.4872 1-4 EEL = -656.8929 VDWAALS = 2851.7716
+ EELEC = -21340.3287 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.7344
+ Density = 0.9895
+ DV/DL = -54.1204
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.47 PRESS = 0.0
+ Etot = -15528.4489 EKtot = 3541.5400 EPtot = -19069.9889
+ BOND = 14.1150 ANGLE = 26.6767 DIHED = 21.1822
+ 1-4 NB = 13.4872 1-4 EEL = -656.8929 VDWAALS = 2851.7716
+ EELEC = -21340.3287 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.7344
+ Density = 0.9895
+ DV/DL = -54.1204
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.13 PRESS = 0.0
+ Etot = -15487.1287 EKtot = 3537.5254 EPtot = -19024.6540
+ BOND = 21.4691 ANGLE = 23.9725 DIHED = 22.3524
+ 1-4 NB = 15.6950 1-4 EEL = -665.5580 VDWAALS = 2778.8757
+ EELEC = -21221.4607 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60085.0784
+ Density = 0.9874
+ DV/DL = -59.1970
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.70 PRESS = 0.0
+ Etot = 68.4393 EKtot = 43.8825 EPtot = 58.7148
+ BOND = 4.2417 ANGLE = 3.8731 DIHED = 3.8003
+ 1-4 NB = 1.4678 1-4 EEL = 4.4439 VDWAALS = 67.0878
+ EELEC = 98.9086 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 337.5455
+ Density = 0.0056
+ DV/DL = 3.7775
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 298.13 PRESS = 0.0
+ Etot = -15487.1287 EKtot = 3537.5254 EPtot = -19024.6540
+ BOND = 21.4691 ANGLE = 23.9725 DIHED = 22.3524
+ 1-4 NB = 15.6950 1-4 EEL = -665.5580 VDWAALS = 2778.8757
+ EELEC = -21221.4607 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60085.0784
+ Density = 0.9874
+ DV/DL = -59.1970
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.70 PRESS = 0.0
+ Etot = 68.4393 EKtot = 43.8825 EPtot = 58.7148
+ BOND = 4.2417 ANGLE = 3.8731 DIHED = 3.8003
+ 1-4 NB = 1.4678 1-4 EEL = 4.4439 VDWAALS = 67.0878
+ EELEC = 98.9086 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 337.5455
+ Density = 0.0056
+ DV/DL = 3.7775
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.70 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -58.6062
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -58.6062
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 293.67 PRESS = 0.0
+ Etot = -15524.0508 EKtot = 3484.5518 EPtot = -19008.6026
+ BOND = 13.3790 ANGLE = 27.8410 DIHED = 26.4222
+ 1-4 NB = 16.8425 1-4 EEL = -665.4318 VDWAALS = 2786.3013
+ EELEC = -21213.9568 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.9294
+ Density = 0.9827
+ DV/DL = -56.3161
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 293.67 PRESS = 0.0
+ Etot = -15524.0508 EKtot = 3484.5518 EPtot = -19008.6026
+ BOND = 13.3790 ANGLE = 27.8410 DIHED = 26.4222
+ 1-4 NB = 16.8425 1-4 EEL = -665.4318 VDWAALS = 2786.3013
+ EELEC = -21213.9568 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60369.9294
+ Density = 0.9827
+ DV/DL = -56.3161
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 302.08 PRESS = 0.0
+ Etot = -15410.1419 EKtot = 3584.3447 EPtot = -18994.4866
+ BOND = 17.3752 ANGLE = 21.9440 DIHED = 27.2386
+ 1-4 NB = 13.9458 1-4 EEL = -662.7500 VDWAALS = 2827.9371
+ EELEC = -21240.1773 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60416.9075
+ Density = 0.9819
+ DV/DL = -62.1929
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 302.08 PRESS = 0.0
+ Etot = -15410.1419 EKtot = 3584.3447 EPtot = -18994.4866
+ BOND = 17.3752 ANGLE = 21.9440 DIHED = 27.2386
+ 1-4 NB = 13.9458 1-4 EEL = -662.7500 VDWAALS = 2827.9371
+ EELEC = -21240.1773 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60416.9075
+ Density = 0.9819
+ DV/DL = -62.1929
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 300.25 PRESS = 0.0
+ Etot = -15548.7878 EKtot = 3562.6377 EPtot = -19111.4255
+ BOND = 27.3431 ANGLE = 28.3639 DIHED = 24.0937
+ 1-4 NB = 17.6269 1-4 EEL = -667.9660 VDWAALS = 2793.7572
+ EELEC = -21334.6443 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.2659
+ Density = 0.9891
+ DV/DL = -53.3752
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 300.25 PRESS = 0.0
+ Etot = -15548.7878 EKtot = 3562.6377 EPtot = -19111.4255
+ BOND = 27.3431 ANGLE = 28.3639 DIHED = 24.0937
+ 1-4 NB = 17.6269 1-4 EEL = -667.9660 VDWAALS = 2793.7572
+ EELEC = -21334.6443 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.2659
+ Density = 0.9891
+ DV/DL = -53.3752
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 297.21 PRESS = 0.0
+ Etot = -15588.6300 EKtot = 3526.5459 EPtot = -19115.1759
+ BOND = 18.9117 ANGLE = 19.2891 DIHED = 18.9541
+ 1-4 NB = 15.1797 1-4 EEL = -668.4614 VDWAALS = 2794.3759
+ EELEC = -21313.4251 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59577.2927
+ Density = 0.9957
+ DV/DL = -62.0892
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 297.21 PRESS = 0.0
+ Etot = -15588.6300 EKtot = 3526.5459 EPtot = -19115.1759
+ BOND = 18.9117 ANGLE = 19.2891 DIHED = 18.9541
+ 1-4 NB = 15.1797 1-4 EEL = -668.4614 VDWAALS = 2794.3759
+ EELEC = -21313.4251 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59577.2927
+ Density = 0.9957
+ DV/DL = -62.0892
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 298.18 PRESS = 0.0
+ Etot = -15508.8776 EKtot = 3538.0737 EPtot = -19046.9513
+ BOND = 17.8949 ANGLE = 27.4844 DIHED = 24.4233
+ 1-4 NB = 16.7719 1-4 EEL = -670.6615 VDWAALS = 2828.2694
+ EELEC = -21291.1337 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.7479
+ Density = 0.9865
+ DV/DL = -60.6520
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 298.18 PRESS = 0.0
+ Etot = -15508.8776 EKtot = 3538.0737 EPtot = -19046.9513
+ BOND = 17.8949 ANGLE = 27.4844 DIHED = 24.4233
+ 1-4 NB = 16.7719 1-4 EEL = -670.6615 VDWAALS = 2828.2694
+ EELEC = -21291.1337 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.7479
+ Density = 0.9865
+ DV/DL = -60.6520
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 295.03 PRESS = 0.0
+ Etot = -15387.2858 EKtot = 3500.7036 EPtot = -18887.9895
+ BOND = 18.9253 ANGLE = 23.6865 DIHED = 22.0183
+ 1-4 NB = 16.8451 1-4 EEL = -664.0713 VDWAALS = 2782.5106
+ EELEC = -21087.9040 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.8356
+ Density = 0.9855
+ DV/DL = -56.6762
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 295.03 PRESS = 0.0
+ Etot = -15387.2858 EKtot = 3500.7036 EPtot = -18887.9895
+ BOND = 18.9253 ANGLE = 23.6865 DIHED = 22.0183
+ 1-4 NB = 16.8451 1-4 EEL = -664.0713 VDWAALS = 2782.5106
+ EELEC = -21087.9040 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.8356
+ Density = 0.9855
+ DV/DL = -56.6762
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 293.01 PRESS = 0.0
+ Etot = -15629.6392 EKtot = 3476.6880 EPtot = -19106.3272
+ BOND = 22.6976 ANGLE = 21.8364 DIHED = 20.5379
+ 1-4 NB = 15.5512 1-4 EEL = -670.9948 VDWAALS = 2855.4946
+ EELEC = -21371.4501 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60058.0896
+ Density = 0.9878
+ DV/DL = -61.8288
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 293.01 PRESS = 0.0
+ Etot = -15629.6392 EKtot = 3476.6880 EPtot = -19106.3272
+ BOND = 22.6976 ANGLE = 21.8364 DIHED = 20.5379
+ 1-4 NB = 15.5512 1-4 EEL = -670.9948 VDWAALS = 2855.4946
+ EELEC = -21371.4501 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60058.0896
+ Density = 0.9878
+ DV/DL = -61.8288
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 305.37 PRESS = 0.0
+ Etot = -15353.4943 EKtot = 3623.3315 EPtot = -18976.8259
+ BOND = 26.8546 ANGLE = 24.2261 DIHED = 24.6531
+ 1-4 NB = 15.1578 1-4 EEL = -665.1423 VDWAALS = 2832.0823
+ EELEC = -21234.6575 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59510.4334
+ Density = 0.9969
+ DV/DL = -57.3400
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 305.37 PRESS = 0.0
+ Etot = -15353.4943 EKtot = 3623.3315 EPtot = -18976.8259
+ BOND = 26.8546 ANGLE = 24.2261 DIHED = 24.6531
+ 1-4 NB = 15.1578 1-4 EEL = -665.1423 VDWAALS = 2832.0823
+ EELEC = -21234.6575 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59510.4334
+ Density = 0.9969
+ DV/DL = -57.3400
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 292.81 PRESS = 0.0
+ Etot = -15540.7909 EKtot = 3474.2949 EPtot = -19015.0858
+ BOND = 26.9502 ANGLE = 26.4831 DIHED = 21.2375
+ 1-4 NB = 15.9926 1-4 EEL = -671.3435 VDWAALS = 2741.2992
+ EELEC = -21175.7050 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.4223
+ Density = 0.9882
+ DV/DL = -62.6964
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 292.81 PRESS = 0.0
+ Etot = -15540.7909 EKtot = 3474.2949 EPtot = -19015.0858
+ BOND = 26.9502 ANGLE = 26.4831 DIHED = 21.2375
+ 1-4 NB = 15.9926 1-4 EEL = -671.3435 VDWAALS = 2741.2992
+ EELEC = -21175.7050 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.4223
+ Density = 0.9882
+ DV/DL = -62.6964
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 303.77 PRESS = 0.0
+ Etot = -15463.8704 EKtot = 3604.4209 EPtot = -19068.2913
+ BOND = 20.9554 ANGLE = 21.5246 DIHED = 21.2413
+ 1-4 NB = 16.3182 1-4 EEL = -665.0157 VDWAALS = 2921.7700
+ EELEC = -21405.0850 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.4716
+ Density = 0.9859
+ DV/DL = -55.6220
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 303.77 PRESS = 0.0
+ Etot = -15463.8704 EKtot = 3604.4209 EPtot = -19068.2913
+ BOND = 20.9554 ANGLE = 21.5246 DIHED = 21.2413
+ 1-4 NB = 16.3182 1-4 EEL = -665.0157 VDWAALS = 2921.7700
+ EELEC = -21405.0850 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60169.4716
+ Density = 0.9859
+ DV/DL = -55.6220
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 301.49 PRESS = 0.0
+ Etot = -15498.5091 EKtot = 3577.3228 EPtot = -19075.8319
+ BOND = 26.5148 ANGLE = 27.0826 DIHED = 27.1554
+ 1-4 NB = 13.3921 1-4 EEL = -670.2011 VDWAALS = 2829.0988
+ EELEC = -21328.8745 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59786.1003
+ Density = 0.9923
+ DV/DL = -59.4693
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 301.49 PRESS = 0.0
+ Etot = -15498.5091 EKtot = 3577.3228 EPtot = -19075.8319
+ BOND = 26.5148 ANGLE = 27.0826 DIHED = 27.1554
+ 1-4 NB = 13.3921 1-4 EEL = -670.2011 VDWAALS = 2829.0988
+ EELEC = -21328.8745 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59786.1003
+ Density = 0.9923
+ DV/DL = -59.4693
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 297.86 PRESS = 0.0
+ Etot = -15611.4467 EKtot = 3534.2095 EPtot = -19145.6561
+ BOND = 25.9487 ANGLE = 30.4447 DIHED = 21.0852
+ 1-4 NB = 15.3408 1-4 EEL = -671.1157 VDWAALS = 2727.6920
+ EELEC = -21295.0519 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59835.7977
+ Density = 0.9914
+ DV/DL = -65.3080
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 297.86 PRESS = 0.0
+ Etot = -15611.4467 EKtot = 3534.2095 EPtot = -19145.6561
+ BOND = 25.9487 ANGLE = 30.4447 DIHED = 21.0852
+ 1-4 NB = 15.3408 1-4 EEL = -671.1157 VDWAALS = 2727.6920
+ EELEC = -21295.0519 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59835.7977
+ Density = 0.9914
+ DV/DL = -65.3080
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 296.73 PRESS = 0.0
+ Etot = -15560.5763 EKtot = 3520.8813 EPtot = -19081.4577
+ BOND = 25.6643 ANGLE = 19.6475 DIHED = 23.8397
+ 1-4 NB = 15.4336 1-4 EEL = -669.3749 VDWAALS = 2894.6026
+ EELEC = -21391.2705 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59933.3337
+ Density = 0.9898
+ DV/DL = -61.7970
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 296.73 PRESS = 0.0
+ Etot = -15560.5763 EKtot = 3520.8813 EPtot = -19081.4577
+ BOND = 25.6643 ANGLE = 19.6475 DIHED = 23.8397
+ 1-4 NB = 15.4336 1-4 EEL = -669.3749 VDWAALS = 2894.6026
+ EELEC = -21391.2705 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59933.3337
+ Density = 0.9898
+ DV/DL = -61.7970
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 299.86 PRESS = 0.0
+ Etot = -15406.2885 EKtot = 3558.0164 EPtot = -18964.3049
+ BOND = 28.5590 ANGLE = 26.7799 DIHED = 24.6884
+ 1-4 NB = 18.2946 1-4 EEL = -668.1240 VDWAALS = 2735.5182
+ EELEC = -21130.0210 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60399.8823
+ Density = 0.9822
+ DV/DL = -54.0707
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 299.86 PRESS = 0.0
+ Etot = -15406.2885 EKtot = 3558.0164 EPtot = -18964.3049
+ BOND = 28.5590 ANGLE = 26.7799 DIHED = 24.6884
+ 1-4 NB = 18.2946 1-4 EEL = -668.1240 VDWAALS = 2735.5182
+ EELEC = -21130.0210 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60399.8823
+ Density = 0.9822
+ DV/DL = -54.0707
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 306.70 PRESS = 0.0
+ Etot = -15343.4805 EKtot = 3639.1196 EPtot = -18982.6002
+ BOND = 18.5339 ANGLE = 18.6328 DIHED = 20.7176
+ 1-4 NB = 14.2456 1-4 EEL = -660.7773 VDWAALS = 2794.8800
+ EELEC = -21188.8328 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60765.2692
+ Density = 0.9763
+ DV/DL = -53.7012
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 306.70 PRESS = 0.0
+ Etot = -15343.4805 EKtot = 3639.1196 EPtot = -18982.6002
+ BOND = 18.5339 ANGLE = 18.6328 DIHED = 20.7176
+ 1-4 NB = 14.2456 1-4 EEL = -660.7773 VDWAALS = 2794.8800
+ EELEC = -21188.8328 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60765.2692
+ Density = 0.9763
+ DV/DL = -53.7012
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 295.41 PRESS = 0.0
+ Etot = -15623.6766 EKtot = 3505.2109 EPtot = -19128.8876
+ BOND = 18.2699 ANGLE = 14.0769 DIHED = 23.8274
+ 1-4 NB = 14.7172 1-4 EEL = -666.2543 VDWAALS = 2870.9585
+ EELEC = -21404.4833 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60330.3422
+ Density = 0.9833
+ DV/DL = -56.5227
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 295.41 PRESS = 0.0
+ Etot = -15623.6766 EKtot = 3505.2109 EPtot = -19128.8876
+ BOND = 18.2699 ANGLE = 14.0769 DIHED = 23.8274
+ 1-4 NB = 14.7172 1-4 EEL = -666.2543 VDWAALS = 2870.9585
+ EELEC = -21404.4833 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60330.3422
+ Density = 0.9833
+ DV/DL = -56.5227
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 296.28 PRESS = 0.0
+ Etot = -15516.7769 EKtot = 3515.4712 EPtot = -19032.2481
+ BOND = 31.4704 ANGLE = 23.8437 DIHED = 28.2836
+ 1-4 NB = 12.9624 1-4 EEL = -658.3748 VDWAALS = 2770.8055
+ EELEC = -21241.2390 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.3009
+ Density = 0.9817
+ DV/DL = -61.7603
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 296.28 PRESS = 0.0
+ Etot = -15516.7769 EKtot = 3515.4712 EPtot = -19032.2481
+ BOND = 31.4704 ANGLE = 23.8437 DIHED = 28.2836
+ 1-4 NB = 12.9624 1-4 EEL = -658.3748 VDWAALS = 2770.8055
+ EELEC = -21241.2390 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.3009
+ Density = 0.9817
+ DV/DL = -61.7603
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 297.71 PRESS = 0.0
+ Etot = -15532.4751 EKtot = 3532.4478 EPtot = -19064.9229
+ BOND = 23.6121 ANGLE = 23.8729 DIHED = 20.8819
+ 1-4 NB = 16.7124 1-4 EEL = -667.0781 VDWAALS = 2751.9159
+ EELEC = -21234.8400 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60309.0646
+ Density = 0.9837
+ DV/DL = -56.3070
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 297.71 PRESS = 0.0
+ Etot = -15532.4751 EKtot = 3532.4478 EPtot = -19064.9229
+ BOND = 23.6121 ANGLE = 23.8729 DIHED = 20.8819
+ 1-4 NB = 16.7124 1-4 EEL = -667.0781 VDWAALS = 2751.9159
+ EELEC = -21234.8400 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60309.0646
+ Density = 0.9837
+ DV/DL = -56.3070
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 306.68 PRESS = 0.0
+ Etot = -15415.9765 EKtot = 3638.9326 EPtot = -19054.9091
+ BOND = 14.4262 ANGLE = 18.3946 DIHED = 20.2201
+ 1-4 NB = 16.8931 1-4 EEL = -667.3722 VDWAALS = 2669.9857
+ EELEC = -21127.4566 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.6492
+ Density = 0.9895
+ DV/DL = -52.8651
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 306.68 PRESS = 0.0
+ Etot = -15415.9765 EKtot = 3638.9326 EPtot = -19054.9091
+ BOND = 14.4262 ANGLE = 18.3946 DIHED = 20.2201
+ 1-4 NB = 16.8931 1-4 EEL = -667.3722 VDWAALS = 2669.9857
+ EELEC = -21127.4566 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.6492
+ Density = 0.9895
+ DV/DL = -52.8651
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 290.34 PRESS = 0.0
+ Etot = -15527.4539 EKtot = 3445.0349 EPtot = -18972.4888
+ BOND = 30.7822 ANGLE = 21.5016 DIHED = 17.7235
+ 1-4 NB = 19.0496 1-4 EEL = -671.7100 VDWAALS = 2731.7171
+ EELEC = -21121.5528 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.3981
+ Density = 0.9884
+ DV/DL = -65.3249
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 290.34 PRESS = 0.0
+ Etot = -15527.4539 EKtot = 3445.0349 EPtot = -18972.4888
+ BOND = 30.7822 ANGLE = 21.5016 DIHED = 17.7235
+ 1-4 NB = 19.0496 1-4 EEL = -671.7100 VDWAALS = 2731.7171
+ EELEC = -21121.5528 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.3981
+ Density = 0.9884
+ DV/DL = -65.3249
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 298.19 PRESS = 0.0
+ Etot = -15543.6794 EKtot = 3538.2371 EPtot = -19081.9165
+ BOND = 20.3762 ANGLE = 20.7211 DIHED = 21.7998
+ 1-4 NB = 16.6049 1-4 EEL = -670.3290 VDWAALS = 2738.6661
+ EELEC = -21229.7556 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.6012
+ Density = 0.9859
+ DV/DL = -57.8859
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 298.19 PRESS = 0.0
+ Etot = -15543.6794 EKtot = 3538.2371 EPtot = -19081.9165
+ BOND = 20.3762 ANGLE = 20.7211 DIHED = 21.7998
+ 1-4 NB = 16.6049 1-4 EEL = -670.3290 VDWAALS = 2738.6661
+ EELEC = -21229.7556 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60173.6012
+ Density = 0.9859
+ DV/DL = -57.8859
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 298.99 PRESS = 0.0
+ Etot = -15430.6980 EKtot = 3547.6987 EPtot = -18978.3967
+ BOND = 18.4361 ANGLE = 23.5101 DIHED = 20.3039
+ 1-4 NB = 17.2039 1-4 EEL = -669.9949 VDWAALS = 2852.0463
+ EELEC = -21239.9021 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59511.5998
+ Density = 0.9968
+ DV/DL = -64.8718
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 298.99 PRESS = 0.0
+ Etot = -15430.6980 EKtot = 3547.6987 EPtot = -18978.3967
+ BOND = 18.4361 ANGLE = 23.5101 DIHED = 20.3039
+ 1-4 NB = 17.2039 1-4 EEL = -669.9949 VDWAALS = 2852.0463
+ EELEC = -21239.9021 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59511.5998
+ Density = 0.9968
+ DV/DL = -64.8718
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 300.14 PRESS = 0.0
+ Etot = -15474.8292 EKtot = 3561.3442 EPtot = -19036.1734
+ BOND = 21.5495 ANGLE = 27.7319 DIHED = 25.6481
+ 1-4 NB = 13.9271 1-4 EEL = -661.2894 VDWAALS = 2817.5144
+ EELEC = -21281.2551 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59382.4937
+ Density = 0.9990
+ DV/DL = -57.7916
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 300.14 PRESS = 0.0
+ Etot = -15474.8292 EKtot = 3561.3442 EPtot = -19036.1734
+ BOND = 21.5495 ANGLE = 27.7319 DIHED = 25.6481
+ 1-4 NB = 13.9271 1-4 EEL = -661.2894 VDWAALS = 2817.5144
+ EELEC = -21281.2551 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59382.4937
+ Density = 0.9990
+ DV/DL = -57.7916
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 297.44 PRESS = 0.0
+ Etot = -15543.0599 EKtot = 3529.2258 EPtot = -19072.2857
+ BOND = 22.1224 ANGLE = 15.0284 DIHED = 26.5718
+ 1-4 NB = 12.9602 1-4 EEL = -659.6815 VDWAALS = 2852.3557
+ EELEC = -21341.6427 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.7347
+ Density = 0.9959
+ DV/DL = -64.9447
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 297.44 PRESS = 0.0
+ Etot = -15543.0601 EKtot = 3529.2256 EPtot = -19072.2857
+ BOND = 22.1224 ANGLE = 15.0284 DIHED = 26.5718
+ 1-4 NB = 12.9602 1-4 EEL = -659.6815 VDWAALS = 2852.3557
+ EELEC = -21341.6427 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.7347
+ Density = 0.9959
+ DV/DL = -64.9447
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 300.51 PRESS = 0.0
+ Etot = -15530.3024 EKtot = 3565.6797 EPtot = -19095.9821
+ BOND = 32.5759 ANGLE = 17.6980 DIHED = 24.1010
+ 1-4 NB = 13.7000 1-4 EEL = -661.7953 VDWAALS = 2696.0886
+ EELEC = -21218.3504 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.9154
+ Density = 0.9884
+ DV/DL = -59.0628
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 300.51 PRESS = 0.0
+ Etot = -15530.3024 EKtot = 3565.6797 EPtot = -19095.9821
+ BOND = 32.5759 ANGLE = 17.6980 DIHED = 24.1010
+ 1-4 NB = 13.7000 1-4 EEL = -661.7953 VDWAALS = 2696.0886
+ EELEC = -21218.3504 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.9154
+ Density = 0.9884
+ DV/DL = -59.0628
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 296.58 PRESS = 0.0
+ Etot = -15516.4800 EKtot = 3519.0659 EPtot = -19035.5459
+ BOND = 24.5500 ANGLE = 23.3663 DIHED = 25.5880
+ 1-4 NB = 16.3568 1-4 EEL = -665.3263 VDWAALS = 2793.5026
+ EELEC = -21253.5833 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60348.6688
+ Density = 0.9830
+ DV/DL = -66.0528
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 296.58 PRESS = 0.0
+ Etot = -15516.4800 EKtot = 3519.0659 EPtot = -19035.5459
+ BOND = 24.5500 ANGLE = 23.3663 DIHED = 25.5880
+ 1-4 NB = 16.3568 1-4 EEL = -665.3263 VDWAALS = 2793.5026
+ EELEC = -21253.5833 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60348.6688
+ Density = 0.9830
+ DV/DL = -66.0528
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 297.17 PRESS = 0.0
+ Etot = -15542.0259 EKtot = 3526.0901 EPtot = -19068.1160
+ BOND = 14.9385 ANGLE = 21.9027 DIHED = 22.8004
+ 1-4 NB = 13.4762 1-4 EEL = -668.5507 VDWAALS = 2798.9927
+ EELEC = -21271.6758 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60325.4807
+ Density = 0.9834
+ DV/DL = -58.8054
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 297.17 PRESS = 0.0
+ Etot = -15542.0259 EKtot = 3526.0901 EPtot = -19068.1160
+ BOND = 14.9385 ANGLE = 21.9027 DIHED = 22.8004
+ 1-4 NB = 13.4762 1-4 EEL = -668.5507 VDWAALS = 2798.9927
+ EELEC = -21271.6758 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60325.4807
+ Density = 0.9834
+ DV/DL = -58.8054
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 294.53 PRESS = 0.0
+ Etot = -15533.4228 EKtot = 3494.6934 EPtot = -19028.1162
+ BOND = 20.9262 ANGLE = 21.0432 DIHED = 28.4173
+ 1-4 NB = 17.2445 1-4 EEL = -663.7243 VDWAALS = 2810.9518
+ EELEC = -21262.9749 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.6057
+ Density = 0.9827
+ DV/DL = -65.3476
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 294.53 PRESS = 0.0
+ Etot = -15533.4228 EKtot = 3494.6934 EPtot = -19028.1162
+ BOND = 20.9262 ANGLE = 21.0432 DIHED = 28.4173
+ 1-4 NB = 17.2445 1-4 EEL = -663.7243 VDWAALS = 2810.9518
+ EELEC = -21262.9749 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.6057
+ Density = 0.9827
+ DV/DL = -65.3476
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 298.55 PRESS = 0.0
+ Etot = -15504.9092 EKtot = 3542.4187 EPtot = -19047.3279
+ BOND = 16.6649 ANGLE = 26.2138 DIHED = 25.4090
+ 1-4 NB = 14.6460 1-4 EEL = -658.5184 VDWAALS = 2791.8656
+ EELEC = -21263.6089 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59800.4784
+ Density = 0.9920
+ DV/DL = -64.6805
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 298.55 PRESS = 0.0
+ Etot = -15504.9092 EKtot = 3542.4187 EPtot = -19047.3279
+ BOND = 16.6649 ANGLE = 26.2138 DIHED = 25.4090
+ 1-4 NB = 14.6460 1-4 EEL = -658.5184 VDWAALS = 2791.8656
+ EELEC = -21263.6089 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59800.4784
+ Density = 0.9920
+ DV/DL = -64.6805
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 298.92 PRESS = 0.0
+ Etot = -15625.9536 EKtot = 3546.7830 EPtot = -19172.7366
+ BOND = 18.4208 ANGLE = 18.7929 DIHED = 27.1304
+ 1-4 NB = 14.8605 1-4 EEL = -669.9922 VDWAALS = 2892.5549
+ EELEC = -21474.5040 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.8321
+ Density = 0.9921
+ DV/DL = -61.6754
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 298.92 PRESS = 0.0
+ Etot = -15625.9534 EKtot = 3546.7832 EPtot = -19172.7366
+ BOND = 18.4208 ANGLE = 18.7929 DIHED = 27.1304
+ 1-4 NB = 14.8605 1-4 EEL = -669.9922 VDWAALS = 2892.5549
+ EELEC = -21474.5040 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.8321
+ Density = 0.9921
+ DV/DL = -61.6754
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 295.73 PRESS = 0.0
+ Etot = -15563.8809 EKtot = 3509.0286 EPtot = -19072.9095
+ BOND = 22.0190 ANGLE = 31.6380 DIHED = 20.2593
+ 1-4 NB = 15.4582 1-4 EEL = -663.9126 VDWAALS = 2783.8888
+ EELEC = -21282.2602 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60216.0394
+ Density = 0.9852
+ DV/DL = -59.8129
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 295.73 PRESS = 0.0
+ Etot = -15563.8809 EKtot = 3509.0286 EPtot = -19072.9095
+ BOND = 22.0190 ANGLE = 31.6380 DIHED = 20.2593
+ 1-4 NB = 15.4582 1-4 EEL = -663.9126 VDWAALS = 2783.8888
+ EELEC = -21282.2602 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60216.0394
+ Density = 0.9852
+ DV/DL = -59.8129
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 291.23 PRESS = 0.0
+ Etot = -15680.3619 EKtot = 3455.5601 EPtot = -19135.9219
+ BOND = 18.7613 ANGLE = 22.4757 DIHED = 20.6793
+ 1-4 NB = 15.4911 1-4 EEL = -669.6073 VDWAALS = 2890.5432
+ EELEC = -21434.2652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59663.8686
+ Density = 0.9943
+ DV/DL = -56.6062
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 291.23 PRESS = 0.0
+ Etot = -15680.3619 EKtot = 3455.5601 EPtot = -19135.9219
+ BOND = 18.7613 ANGLE = 22.4757 DIHED = 20.6793
+ 1-4 NB = 15.4911 1-4 EEL = -669.6073 VDWAALS = 2890.5432
+ EELEC = -21434.2652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59663.8686
+ Density = 0.9943
+ DV/DL = -56.6062
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 302.75 PRESS = 0.0
+ Etot = -15434.5493 EKtot = 3592.3452 EPtot = -19026.8945
+ BOND = 20.9577 ANGLE = 26.4854 DIHED = 22.8526
+ 1-4 NB = 17.9691 1-4 EEL = -668.7035 VDWAALS = 2822.7628
+ EELEC = -21269.2186 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.3608
+ Density = 0.9886
+ DV/DL = -60.0486
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 302.75 PRESS = 0.0
+ Etot = -15434.5493 EKtot = 3592.3452 EPtot = -19026.8945
+ BOND = 20.9577 ANGLE = 26.4854 DIHED = 22.8526
+ 1-4 NB = 17.9691 1-4 EEL = -668.7035 VDWAALS = 2822.7628
+ EELEC = -21269.2186 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60005.3608
+ Density = 0.9886
+ DV/DL = -60.0486
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 292.54 PRESS = 0.0
+ Etot = -15587.7801 EKtot = 3471.1455 EPtot = -19058.9256
+ BOND = 20.2128 ANGLE = 20.3226 DIHED = 21.8981
+ 1-4 NB = 14.1474 1-4 EEL = -667.1646 VDWAALS = 2685.6015
+ EELEC = -21153.9433 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60120.6571
+ Density = 0.9867
+ DV/DL = -67.2475
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 292.54 PRESS = 0.0
+ Etot = -15587.7801 EKtot = 3471.1455 EPtot = -19058.9256
+ BOND = 20.2128 ANGLE = 20.3226 DIHED = 21.8981
+ 1-4 NB = 14.1474 1-4 EEL = -667.1646 VDWAALS = 2685.6015
+ EELEC = -21153.9433 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60120.6571
+ Density = 0.9867
+ DV/DL = -67.2475
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 292.82 PRESS = 0.0
+ Etot = -15440.6328 EKtot = 3474.4092 EPtot = -18915.0420
+ BOND = 20.1351 ANGLE = 15.5499 DIHED = 23.3343
+ 1-4 NB = 15.3831 1-4 EEL = -666.4538 VDWAALS = 2715.6472
+ EELEC = -21038.6379 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60449.4332
+ Density = 0.9814
+ DV/DL = -59.1378
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 292.82 PRESS = 0.0
+ Etot = -15440.6328 EKtot = 3474.4092 EPtot = -18915.0420
+ BOND = 20.1351 ANGLE = 15.5499 DIHED = 23.3343
+ 1-4 NB = 15.3831 1-4 EEL = -666.4538 VDWAALS = 2715.6472
+ EELEC = -21038.6379 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60449.4332
+ Density = 0.9814
+ DV/DL = -59.1378
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 295.19 PRESS = 0.0
+ Etot = -15598.1612 EKtot = 3502.6318 EPtot = -19100.7930
+ BOND = 22.1011 ANGLE = 19.5555 DIHED = 28.9180
+ 1-4 NB = 14.9160 1-4 EEL = -669.2679 VDWAALS = 2796.4991
+ EELEC = -21313.5149 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.6804
+ Density = 0.9848
+ DV/DL = -58.4639
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 295.19 PRESS = 0.0
+ Etot = -15598.1612 EKtot = 3502.6318 EPtot = -19100.7930
+ BOND = 22.1011 ANGLE = 19.5555 DIHED = 28.9180
+ 1-4 NB = 14.9160 1-4 EEL = -669.2679 VDWAALS = 2796.4991
+ EELEC = -21313.5149 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.6804
+ Density = 0.9848
+ DV/DL = -58.4639
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 294.78 PRESS = 0.0
+ Etot = -15434.5389 EKtot = 3497.7190 EPtot = -18932.2578
+ BOND = 19.3483 ANGLE = 29.2738 DIHED = 30.4419
+ 1-4 NB = 15.2267 1-4 EEL = -670.1543 VDWAALS = 2806.3845
+ EELEC = -21162.7788 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.3231
+ Density = 0.9881
+ DV/DL = -55.4802
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 294.78 PRESS = 0.0
+ Etot = -15434.5389 EKtot = 3497.7190 EPtot = -18932.2578
+ BOND = 19.3483 ANGLE = 29.2738 DIHED = 30.4419
+ 1-4 NB = 15.2267 1-4 EEL = -670.1543 VDWAALS = 2806.3845
+ EELEC = -21162.7788 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.3231
+ Density = 0.9881
+ DV/DL = -55.4802
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 291.56 PRESS = 0.0
+ Etot = -15560.1936 EKtot = 3459.5430 EPtot = -19019.7366
+ BOND = 26.4953 ANGLE = 22.6835 DIHED = 29.6196
+ 1-4 NB = 15.1112 1-4 EEL = -668.9992 VDWAALS = 2770.9933
+ EELEC = -21215.6403 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59805.8693
+ Density = 0.9919
+ DV/DL = -53.6624
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 291.56 PRESS = 0.0
+ Etot = -15560.1936 EKtot = 3459.5430 EPtot = -19019.7366
+ BOND = 26.4953 ANGLE = 22.6835 DIHED = 29.6196
+ 1-4 NB = 15.1112 1-4 EEL = -668.9992 VDWAALS = 2770.9933
+ EELEC = -21215.6403 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59805.8693
+ Density = 0.9919
+ DV/DL = -53.6624
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 299.72 PRESS = 0.0
+ Etot = -15420.8799 EKtot = 3556.3645 EPtot = -18977.2444
+ BOND = 14.7457 ANGLE = 27.2463 DIHED = 24.1585
+ 1-4 NB = 13.7045 1-4 EEL = -656.7353 VDWAALS = 2705.2281
+ EELEC = -21105.5922 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.3730
+ Density = 0.9845
+ DV/DL = -56.0035
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 299.72 PRESS = 0.0
+ Etot = -15420.8799 EKtot = 3556.3645 EPtot = -18977.2444
+ BOND = 14.7457 ANGLE = 27.2463 DIHED = 24.1585
+ 1-4 NB = 13.7045 1-4 EEL = -656.7353 VDWAALS = 2705.2281
+ EELEC = -21105.5922 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.3730
+ Density = 0.9845
+ DV/DL = -56.0035
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 301.74 PRESS = 0.0
+ Etot = -15397.5392 EKtot = 3580.2668 EPtot = -18977.8060
+ BOND = 24.7119 ANGLE = 22.8921 DIHED = 33.8704
+ 1-4 NB = 13.6037 1-4 EEL = -663.4422 VDWAALS = 2743.8234
+ EELEC = -21153.2654 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60506.2931
+ Density = 0.9805
+ DV/DL = -59.8324
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 301.74 PRESS = 0.0
+ Etot = -15397.5392 EKtot = 3580.2668 EPtot = -18977.8060
+ BOND = 24.7119 ANGLE = 22.8921 DIHED = 33.8704
+ 1-4 NB = 13.6037 1-4 EEL = -663.4422 VDWAALS = 2743.8234
+ EELEC = -21153.2654 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60506.2931
+ Density = 0.9805
+ DV/DL = -59.8324
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 297.31 PRESS = 0.0
+ Etot = -15450.8538 EKtot = 3527.6934 EPtot = -18978.5471
+ BOND = 28.0934 ANGLE = 28.5080 DIHED = 27.6702
+ 1-4 NB = 15.5902 1-4 EEL = -668.0150 VDWAALS = 2809.8499
+ EELEC = -21220.2438 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.5942
+ Density = 0.9834
+ DV/DL = -53.0801
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 297.31 PRESS = 0.0
+ Etot = -15450.8538 EKtot = 3527.6934 EPtot = -18978.5471
+ BOND = 28.0934 ANGLE = 28.5080 DIHED = 27.6702
+ 1-4 NB = 15.5902 1-4 EEL = -668.0150 VDWAALS = 2809.8499
+ EELEC = -21220.2438 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.5942
+ Density = 0.9834
+ DV/DL = -53.0801
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 299.98 PRESS = 0.0
+ Etot = -15518.2859 EKtot = 3559.3955 EPtot = -19077.6814
+ BOND = 21.8280 ANGLE = 22.5733 DIHED = 29.8929
+ 1-4 NB = 15.6788 1-4 EEL = -668.5957 VDWAALS = 2828.2281
+ EELEC = -21327.2868 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.6008
+ Density = 0.9854
+ DV/DL = -55.3603
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 299.98 PRESS = 0.0
+ Etot = -15518.2859 EKtot = 3559.3955 EPtot = -19077.6814
+ BOND = 21.8280 ANGLE = 22.5733 DIHED = 29.8929
+ 1-4 NB = 15.6788 1-4 EEL = -668.5957 VDWAALS = 2828.2281
+ EELEC = -21327.2868 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.6008
+ Density = 0.9854
+ DV/DL = -55.3603
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 299.22 PRESS = 0.0
+ Etot = -15545.4226 EKtot = 3550.3723 EPtot = -19095.7949
+ BOND = 22.1011 ANGLE = 18.3958 DIHED = 21.5165
+ 1-4 NB = 14.9701 1-4 EEL = -668.1979 VDWAALS = 2715.3100
+ EELEC = -21219.8906 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60339.2980
+ Density = 0.9832
+ DV/DL = -56.9296
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 299.22 PRESS = 0.0
+ Etot = -15545.4226 EKtot = 3550.3723 EPtot = -19095.7949
+ BOND = 22.1011 ANGLE = 18.3958 DIHED = 21.5165
+ 1-4 NB = 14.9701 1-4 EEL = -668.1979 VDWAALS = 2715.3100
+ EELEC = -21219.8906 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60339.2980
+ Density = 0.9832
+ DV/DL = -56.9296
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 297.44 PRESS = 0.0
+ Etot = -15443.4847 EKtot = 3529.2979 EPtot = -18972.7825
+ BOND = 15.3645 ANGLE = 24.3341 DIHED = 28.6384
+ 1-4 NB = 16.5264 1-4 EEL = -670.8845 VDWAALS = 2780.4396
+ EELEC = -21167.2009 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60371.4273
+ Density = 0.9826
+ DV/DL = -62.7616
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 297.44 PRESS = 0.0
+ Etot = -15443.4851 EKtot = 3529.2974 EPtot = -18972.7825
+ BOND = 15.3645 ANGLE = 24.3341 DIHED = 28.6384
+ 1-4 NB = 16.5264 1-4 EEL = -670.8845 VDWAALS = 2780.4396
+ EELEC = -21167.2009 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60371.4273
+ Density = 0.9826
+ DV/DL = -62.7616
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 297.87 PRESS = 0.0
+ Etot = -15397.7632 EKtot = 3534.3413 EPtot = -18932.1045
+ BOND = 29.9893 ANGLE = 19.2330 DIHED = 24.2632
+ 1-4 NB = 16.3701 1-4 EEL = -663.5669 VDWAALS = 2743.8639
+ EELEC = -21102.2572 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60960.6427
+ Density = 0.9731
+ DV/DL = -55.8989
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 297.87 PRESS = 0.0
+ Etot = -15397.7632 EKtot = 3534.3413 EPtot = -18932.1045
+ BOND = 29.9893 ANGLE = 19.2330 DIHED = 24.2632
+ 1-4 NB = 16.3701 1-4 EEL = -663.5669 VDWAALS = 2743.8639
+ EELEC = -21102.2572 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60960.6427
+ Density = 0.9731
+ DV/DL = -55.8989
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 298.55 PRESS = 0.0
+ Etot = -15436.1348 EKtot = 3542.4612 EPtot = -18978.5959
+ BOND = 21.4494 ANGLE = 25.7223 DIHED = 17.3938
+ 1-4 NB = 15.7754 1-4 EEL = -669.6740 VDWAALS = 2688.1891
+ EELEC = -21077.4520 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60295.0633
+ Density = 0.9839
+ DV/DL = -64.1637
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 298.55 PRESS = 0.0
+ Etot = -15436.1348 EKtot = 3542.4612 EPtot = -18978.5959
+ BOND = 21.4494 ANGLE = 25.7223 DIHED = 17.3938
+ 1-4 NB = 15.7754 1-4 EEL = -669.6740 VDWAALS = 2688.1891
+ EELEC = -21077.4520 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60295.0633
+ Density = 0.9839
+ DV/DL = -64.1637
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 301.02 PRESS = 0.0
+ Etot = -15447.4514 EKtot = 3571.7239 EPtot = -19019.1753
+ BOND = 20.7535 ANGLE = 26.2407 DIHED = 21.6218
+ 1-4 NB = 14.3056 1-4 EEL = -662.4447 VDWAALS = 2818.9342
+ EELEC = -21258.5865 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59875.6272
+ Density = 0.9908
+ DV/DL = -56.9844
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 301.02 PRESS = 0.0
+ Etot = -15447.4514 EKtot = 3571.7239 EPtot = -19019.1753
+ BOND = 20.7535 ANGLE = 26.2407 DIHED = 21.6218
+ 1-4 NB = 14.3056 1-4 EEL = -662.4447 VDWAALS = 2818.9342
+ EELEC = -21258.5865 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59875.6272
+ Density = 0.9908
+ DV/DL = -56.9844
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 293.76 PRESS = 0.0
+ Etot = -15603.9536 EKtot = 3485.6536 EPtot = -19089.6071
+ BOND = 25.2664 ANGLE = 28.4147 DIHED = 21.1432
+ 1-4 NB = 18.6652 1-4 EEL = -671.2553 VDWAALS = 2827.6537
+ EELEC = -21339.4949 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.2250
+ Density = 0.9890
+ DV/DL = -50.6009
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 293.76 PRESS = 0.0
+ Etot = -15603.9540 EKtot = 3485.6531 EPtot = -19089.6071
+ BOND = 25.2664 ANGLE = 28.4147 DIHED = 21.1432
+ 1-4 NB = 18.6652 1-4 EEL = -671.2553 VDWAALS = 2827.6537
+ EELEC = -21339.4949 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.2250
+ Density = 0.9890
+ DV/DL = -50.6009
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 301.60 PRESS = 0.0
+ Etot = -15456.5605 EKtot = 3578.6313 EPtot = -19035.1919
+ BOND = 23.7189 ANGLE = 24.9668 DIHED = 21.4258
+ 1-4 NB = 16.7218 1-4 EEL = -670.2199 VDWAALS = 2791.7245
+ EELEC = -21243.5298 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.2165
+ Density = 0.9862
+ DV/DL = -62.6280
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 301.60 PRESS = 0.0
+ Etot = -15456.5605 EKtot = 3578.6313 EPtot = -19035.1919
+ BOND = 23.7189 ANGLE = 24.9668 DIHED = 21.4258
+ 1-4 NB = 16.7218 1-4 EEL = -670.2199 VDWAALS = 2791.7245
+ EELEC = -21243.5298 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.2165
+ Density = 0.9862
+ DV/DL = -62.6280
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 289.48 PRESS = 0.0
+ Etot = -15598.9508 EKtot = 3434.8811 EPtot = -19033.8319
+ BOND = 14.4266 ANGLE = 18.3716 DIHED = 27.3928
+ 1-4 NB = 13.7161 1-4 EEL = -661.5193 VDWAALS = 2839.3626
+ EELEC = -21285.5823 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.7321
+ Density = 0.9813
+ DV/DL = -61.0015
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 289.48 PRESS = 0.0
+ Etot = -15598.9508 EKtot = 3434.8811 EPtot = -19033.8319
+ BOND = 14.4266 ANGLE = 18.3716 DIHED = 27.3928
+ 1-4 NB = 13.7161 1-4 EEL = -661.5193 VDWAALS = 2839.3626
+ EELEC = -21285.5823 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.7321
+ Density = 0.9813
+ DV/DL = -61.0015
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.52 PRESS = 0.0
+ Etot = -15508.6575 EKtot = 3530.2583 EPtot = -19038.9158
+ BOND = 21.3811 ANGLE = 23.7476 DIHED = 23.5201
+ 1-4 NB = 15.7460 1-4 EEL = -665.7955 VDWAALS = 2783.6545
+ EELEC = -21241.1696 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.7282
+ Density = 0.9868
+ DV/DL = -59.1631
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.94 PRESS = 0.0
+ Etot = 86.9136 EKtot = 46.6960 EPtot = 70.1220
+ BOND = 4.0093 ANGLE = 3.9616 DIHED = 3.8583
+ 1-4 NB = 1.4577 1-4 EEL = 4.2637 VDWAALS = 68.4980
+ EELEC = 109.4383 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 333.6240
+ Density = 0.0055
+ DV/DL = 3.7619
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.52 PRESS = 0.0
+ Etot = -15508.6575 EKtot = 3530.2583 EPtot = -19038.9158
+ BOND = 21.3811 ANGLE = 23.7476 DIHED = 23.5201
+ 1-4 NB = 15.7460 1-4 EEL = -665.7955 VDWAALS = 2783.6545
+ EELEC = -21241.1696 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.7282
+ Density = 0.9868
+ DV/DL = -59.1631
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.94 PRESS = 0.0
+ Etot = 86.9136 EKtot = 46.6960 EPtot = 70.1220
+ BOND = 4.0093 ANGLE = 3.9616 DIHED = 3.8583
+ 1-4 NB = 1.4577 1-4 EEL = 4.2637 VDWAALS = 68.4980
+ EELEC = 109.4383 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 333.6240
+ Density = 0.0055
+ DV/DL = 3.7619
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.94 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -58.5702
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -58.5702
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 294.01 PRESS = 0.0
+ Etot = -15469.5735 EKtot = 3488.5508 EPtot = -18958.1243
+ BOND = 20.0214 ANGLE = 23.4675 DIHED = 19.2933
+ 1-4 NB = 15.1254 1-4 EEL = -660.5048 VDWAALS = 2782.4547
+ EELEC = -21157.9818 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.4529
+ Density = 0.9811
+ DV/DL = -60.7594
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 294.01 PRESS = 0.0
+ Etot = -15469.5735 EKtot = 3488.5508 EPtot = -18958.1243
+ BOND = 20.0214 ANGLE = 23.4675 DIHED = 19.2933
+ 1-4 NB = 15.1254 1-4 EEL = -660.5048 VDWAALS = 2782.4547
+ EELEC = -21157.9818 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.4529
+ Density = 0.9811
+ DV/DL = -60.7594
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 298.86 PRESS = 0.0
+ Etot = -15523.8443 EKtot = 3546.1011 EPtot = -19069.9453
+ BOND = 16.1294 ANGLE = 28.1261 DIHED = 19.5261
+ 1-4 NB = 15.7490 1-4 EEL = -663.1834 VDWAALS = 2837.3733
+ EELEC = -21323.6659 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.4174
+ Density = 0.9891
+ DV/DL = -56.7291
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 298.86 PRESS = 0.0
+ Etot = -15523.8443 EKtot = 3546.1011 EPtot = -19069.9453
+ BOND = 16.1294 ANGLE = 28.1261 DIHED = 19.5261
+ 1-4 NB = 15.7490 1-4 EEL = -663.1834 VDWAALS = 2837.3733
+ EELEC = -21323.6659 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59979.4174
+ Density = 0.9891
+ DV/DL = -56.7291
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 296.82 PRESS = 0.0
+ Etot = -15485.2216 EKtot = 3521.9431 EPtot = -19007.1647
+ BOND = 24.7928 ANGLE = 25.1818 DIHED = 19.2664
+ 1-4 NB = 18.1433 1-4 EEL = -675.2476 VDWAALS = 2700.3641
+ EELEC = -21119.6656 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60486.4222
+ Density = 0.9808
+ DV/DL = -62.7239
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 296.82 PRESS = 0.0
+ Etot = -15485.2216 EKtot = 3521.9431 EPtot = -19007.1647
+ BOND = 24.7928 ANGLE = 25.1818 DIHED = 19.2664
+ 1-4 NB = 18.1433 1-4 EEL = -675.2476 VDWAALS = 2700.3641
+ EELEC = -21119.6656 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60486.4222
+ Density = 0.9808
+ DV/DL = -62.7239
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 294.95 PRESS = 0.0
+ Etot = -15595.9810 EKtot = 3499.6838 EPtot = -19095.6649
+ BOND = 19.5611 ANGLE = 28.6194 DIHED = 19.1377
+ 1-4 NB = 13.8434 1-4 EEL = -661.7774 VDWAALS = 2746.8644
+ EELEC = -21261.9134 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.6932
+ Density = 0.9909
+ DV/DL = -56.4223
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 294.95 PRESS = 0.0
+ Etot = -15595.9810 EKtot = 3499.6838 EPtot = -19095.6649
+ BOND = 19.5611 ANGLE = 28.6194 DIHED = 19.1377
+ 1-4 NB = 13.8434 1-4 EEL = -661.7774 VDWAALS = 2746.8644
+ EELEC = -21261.9134 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.6932
+ Density = 0.9909
+ DV/DL = -56.4223
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 300.98 PRESS = 0.0
+ Etot = -15461.1988 EKtot = 3571.3315 EPtot = -19032.5303
+ BOND = 22.6649 ANGLE = 22.8533 DIHED = 18.9800
+ 1-4 NB = 14.5695 1-4 EEL = -661.6918 VDWAALS = 2728.7564
+ EELEC = -21178.6626 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.6932
+ Density = 0.9909
+ DV/DL = -68.4701
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 300.98 PRESS = 0.0
+ Etot = -15461.1988 EKtot = 3571.3315 EPtot = -19032.5303
+ BOND = 22.6649 ANGLE = 22.8533 DIHED = 18.9800
+ 1-4 NB = 14.5695 1-4 EEL = -661.6918 VDWAALS = 2728.7564
+ EELEC = -21178.6626 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.6932
+ Density = 0.9909
+ DV/DL = -68.4701
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 297.24 PRESS = 0.0
+ Etot = -15521.0086 EKtot = 3526.8540 EPtot = -19047.8626
+ BOND = 21.5589 ANGLE = 27.4260 DIHED = 25.0680
+ 1-4 NB = 14.2246 1-4 EEL = -664.6377 VDWAALS = 2811.7419
+ EELEC = -21283.2444 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.6621
+ Density = 0.9899
+ DV/DL = -56.1899
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 297.24 PRESS = 0.0
+ Etot = -15521.0084 EKtot = 3526.8542 EPtot = -19047.8626
+ BOND = 21.5589 ANGLE = 27.4260 DIHED = 25.0680
+ 1-4 NB = 14.2246 1-4 EEL = -664.6377 VDWAALS = 2811.7419
+ EELEC = -21283.2444 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.6621
+ Density = 0.9899
+ DV/DL = -56.1899
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 300.38 PRESS = 0.0
+ Etot = -15506.5655 EKtot = 3564.1260 EPtot = -19070.6914
+ BOND = 16.6623 ANGLE = 32.2020 DIHED = 28.0386
+ 1-4 NB = 16.1367 1-4 EEL = -667.9495 VDWAALS = 2774.8629
+ EELEC = -21270.6443 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59789.3983
+ Density = 0.9922
+ DV/DL = -65.3041
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 300.38 PRESS = 0.0
+ Etot = -15506.5655 EKtot = 3564.1260 EPtot = -19070.6914
+ BOND = 16.6623 ANGLE = 32.2020 DIHED = 28.0386
+ 1-4 NB = 16.1367 1-4 EEL = -667.9495 VDWAALS = 2774.8629
+ EELEC = -21270.6443 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59789.3983
+ Density = 0.9922
+ DV/DL = -65.3041
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 296.70 PRESS = 0.0
+ Etot = -15479.6757 EKtot = 3520.5227 EPtot = -19000.1984
+ BOND = 19.0005 ANGLE = 26.7962 DIHED = 18.6355
+ 1-4 NB = 17.4264 1-4 EEL = -667.6019 VDWAALS = 2693.5272
+ EELEC = -21107.9822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.0767
+ Density = 0.9905
+ DV/DL = -61.9646
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 296.70 PRESS = 0.0
+ Etot = -15479.6757 EKtot = 3520.5227 EPtot = -19000.1984
+ BOND = 19.0005 ANGLE = 26.7962 DIHED = 18.6355
+ 1-4 NB = 17.4264 1-4 EEL = -667.6019 VDWAALS = 2693.5272
+ EELEC = -21107.9822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.0767
+ Density = 0.9905
+ DV/DL = -61.9646
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 298.67 PRESS = 0.0
+ Etot = -15581.5681 EKtot = 3543.8792 EPtot = -19125.4472
+ BOND = 23.9293 ANGLE = 20.4923 DIHED = 26.6581
+ 1-4 NB = 14.8384 1-4 EEL = -666.0839 VDWAALS = 2716.6954
+ EELEC = -21261.9769 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59877.0841
+ Density = 0.9908
+ DV/DL = -60.8800
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 298.67 PRESS = 0.0
+ Etot = -15581.5681 EKtot = 3543.8792 EPtot = -19125.4472
+ BOND = 23.9293 ANGLE = 20.4923 DIHED = 26.6581
+ 1-4 NB = 14.8384 1-4 EEL = -666.0839 VDWAALS = 2716.6954
+ EELEC = -21261.9769 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59877.0841
+ Density = 0.9908
+ DV/DL = -60.8800
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 301.39 PRESS = 0.0
+ Etot = -15425.9484 EKtot = 3576.1958 EPtot = -19002.1442
+ BOND = 22.3664 ANGLE = 17.9591 DIHED = 30.7545
+ 1-4 NB = 17.0349 1-4 EEL = -668.1195 VDWAALS = 2756.4913
+ EELEC = -21178.6309 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.0455
+ Density = 0.9856
+ DV/DL = -60.7480
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 301.39 PRESS = 0.0
+ Etot = -15425.9484 EKtot = 3576.1958 EPtot = -19002.1442
+ BOND = 22.3664 ANGLE = 17.9591 DIHED = 30.7545
+ 1-4 NB = 17.0349 1-4 EEL = -668.1195 VDWAALS = 2756.4913
+ EELEC = -21178.6309 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.0455
+ Density = 0.9856
+ DV/DL = -60.7480
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 301.64 PRESS = 0.0
+ Etot = -15494.9208 EKtot = 3579.1108 EPtot = -19074.0316
+ BOND = 27.6309 ANGLE = 21.5729 DIHED = 23.0670
+ 1-4 NB = 16.7380 1-4 EEL = -670.1759 VDWAALS = 2817.4438
+ EELEC = -21310.3084 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59799.1891
+ Density = 0.9920
+ DV/DL = -55.1004
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 301.64 PRESS = 0.0
+ Etot = -15494.9208 EKtot = 3579.1108 EPtot = -19074.0316
+ BOND = 27.6309 ANGLE = 21.5729 DIHED = 23.0670
+ 1-4 NB = 16.7380 1-4 EEL = -670.1759 VDWAALS = 2817.4438
+ EELEC = -21310.3084 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59799.1891
+ Density = 0.9920
+ DV/DL = -55.1004
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 295.69 PRESS = 0.0
+ Etot = -15480.3873 EKtot = 3508.5374 EPtot = -18988.9247
+ BOND = 27.9033 ANGLE = 18.3319 DIHED = 21.9698
+ 1-4 NB = 19.7633 1-4 EEL = -673.4282 VDWAALS = 2700.4520
+ EELEC = -21103.9168 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.4592
+ Density = 0.9856
+ DV/DL = -57.7372
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 295.69 PRESS = 0.0
+ Etot = -15480.3873 EKtot = 3508.5374 EPtot = -18988.9247
+ BOND = 27.9033 ANGLE = 18.3319 DIHED = 21.9698
+ 1-4 NB = 19.7633 1-4 EEL = -673.4282 VDWAALS = 2700.4520
+ EELEC = -21103.9168 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.4592
+ Density = 0.9856
+ DV/DL = -57.7372
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 299.76 PRESS = 0.0
+ Etot = -15472.7174 EKtot = 3556.7822 EPtot = -19029.4997
+ BOND = 22.9832 ANGLE = 27.9681 DIHED = 27.8910
+ 1-4 NB = 14.8850 1-4 EEL = -660.2830 VDWAALS = 2638.3068
+ EELEC = -21101.2509 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.8926
+ Density = 0.9899
+ DV/DL = -61.4763
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 299.76 PRESS = 0.0
+ Etot = -15472.7174 EKtot = 3556.7822 EPtot = -19029.4997
+ BOND = 22.9832 ANGLE = 27.9681 DIHED = 27.8910
+ 1-4 NB = 14.8850 1-4 EEL = -660.2830 VDWAALS = 2638.3068
+ EELEC = -21101.2509 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59930.8926
+ Density = 0.9899
+ DV/DL = -61.4763
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 285.38 PRESS = 0.0
+ Etot = -15580.2472 EKtot = 3386.2166 EPtot = -18966.4638
+ BOND = 21.8385 ANGLE = 26.2536 DIHED = 21.9311
+ 1-4 NB = 15.7462 1-4 EEL = -667.3275 VDWAALS = 2689.5183
+ EELEC = -21074.4240 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60327.4989
+ Density = 0.9834
+ DV/DL = -59.9546
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 285.38 PRESS = 0.0
+ Etot = -15580.2472 EKtot = 3386.2166 EPtot = -18966.4638
+ BOND = 21.8385 ANGLE = 26.2536 DIHED = 21.9311
+ 1-4 NB = 15.7462 1-4 EEL = -667.3275 VDWAALS = 2689.5183
+ EELEC = -21074.4240 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60327.4989
+ Density = 0.9834
+ DV/DL = -59.9546
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 296.87 PRESS = 0.0
+ Etot = -15500.6174 EKtot = 3522.5540 EPtot = -19023.1714
+ BOND = 19.4850 ANGLE = 26.2845 DIHED = 25.5103
+ 1-4 NB = 15.4664 1-4 EEL = -674.3760 VDWAALS = 2741.9678
+ EELEC = -21177.5094 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60398.7804
+ Density = 0.9822
+ DV/DL = -56.2857
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 296.87 PRESS = 0.0
+ Etot = -15500.6174 EKtot = 3522.5540 EPtot = -19023.1714
+ BOND = 19.4850 ANGLE = 26.2845 DIHED = 25.5103
+ 1-4 NB = 15.4664 1-4 EEL = -674.3760 VDWAALS = 2741.9678
+ EELEC = -21177.5094 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60398.7804
+ Density = 0.9822
+ DV/DL = -56.2857
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 296.47 PRESS = 0.0
+ Etot = -15527.2727 EKtot = 3517.7683 EPtot = -19045.0410
+ BOND = 29.2275 ANGLE = 20.3887 DIHED = 25.6651
+ 1-4 NB = 16.0899 1-4 EEL = -671.3876 VDWAALS = 2826.7274
+ EELEC = -21291.7521 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.0535
+ Density = 0.9848
+ DV/DL = -51.8808
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 296.47 PRESS = 0.0
+ Etot = -15527.2727 EKtot = 3517.7683 EPtot = -19045.0410
+ BOND = 29.2275 ANGLE = 20.3887 DIHED = 25.6651
+ 1-4 NB = 16.0899 1-4 EEL = -671.3876 VDWAALS = 2826.7274
+ EELEC = -21291.7521 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.0535
+ Density = 0.9848
+ DV/DL = -51.8808
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 299.02 PRESS = 0.0
+ Etot = -15593.7337 EKtot = 3548.0010 EPtot = -19141.7347
+ BOND = 33.5598 ANGLE = 24.3183 DIHED = 22.4124
+ 1-4 NB = 18.2292 1-4 EEL = -670.2680 VDWAALS = 2881.1020
+ EELEC = -21451.0885 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.0420
+ Density = 0.9870
+ DV/DL = -64.5952
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 299.02 PRESS = 0.0
+ Etot = -15593.7337 EKtot = 3548.0010 EPtot = -19141.7347
+ BOND = 33.5598 ANGLE = 24.3183 DIHED = 22.4124
+ 1-4 NB = 18.2292 1-4 EEL = -670.2680 VDWAALS = 2881.1020
+ EELEC = -21451.0885 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.0420
+ Density = 0.9870
+ DV/DL = -64.5952
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 302.97 PRESS = 0.0
+ Etot = -15503.6477 EKtot = 3594.8408 EPtot = -19098.4885
+ BOND = 19.8435 ANGLE = 24.8165 DIHED = 21.8866
+ 1-4 NB = 13.1306 1-4 EEL = -664.2379 VDWAALS = 2828.4340
+ EELEC = -21342.3618 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59281.9700
+ Density = 1.0007
+ DV/DL = -56.9597
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 302.97 PRESS = 0.0
+ Etot = -15503.6477 EKtot = 3594.8408 EPtot = -19098.4885
+ BOND = 19.8435 ANGLE = 24.8165 DIHED = 21.8866
+ 1-4 NB = 13.1306 1-4 EEL = -664.2379 VDWAALS = 2828.4340
+ EELEC = -21342.3618 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59281.9700
+ Density = 1.0007
+ DV/DL = -56.9597
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 297.70 PRESS = 0.0
+ Etot = -15459.1774 EKtot = 3532.3130 EPtot = -18991.4904
+ BOND = 15.7618 ANGLE = 23.3783 DIHED = 21.9265
+ 1-4 NB = 13.5062 1-4 EEL = -664.7416 VDWAALS = 2771.3578
+ EELEC = -21172.6793 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.9363
+ Density = 0.9931
+ DV/DL = -54.2178
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 297.70 PRESS = 0.0
+ Etot = -15459.1774 EKtot = 3532.3130 EPtot = -18991.4904
+ BOND = 15.7618 ANGLE = 23.3783 DIHED = 21.9265
+ 1-4 NB = 13.5062 1-4 EEL = -664.7416 VDWAALS = 2771.3578
+ EELEC = -21172.6793 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59732.9363
+ Density = 0.9931
+ DV/DL = -54.2178
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 296.24 PRESS = 0.0
+ Etot = -15619.1093 EKtot = 3515.0278 EPtot = -19134.1371
+ BOND = 24.3764 ANGLE = 21.2383 DIHED = 20.6887
+ 1-4 NB = 17.0738 1-4 EEL = -668.3629 VDWAALS = 2821.9090
+ EELEC = -21371.0604 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59462.2832
+ Density = 0.9977
+ DV/DL = -51.7634
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 296.24 PRESS = 0.0
+ Etot = -15619.1093 EKtot = 3515.0278 EPtot = -19134.1371
+ BOND = 24.3764 ANGLE = 21.2383 DIHED = 20.6887
+ 1-4 NB = 17.0738 1-4 EEL = -668.3629 VDWAALS = 2821.9090
+ EELEC = -21371.0604 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59462.2832
+ Density = 0.9977
+ DV/DL = -51.7634
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 289.74 PRESS = 0.0
+ Etot = -15678.2300 EKtot = 3437.8926 EPtot = -19116.1225
+ BOND = 17.7972 ANGLE = 25.2666 DIHED = 24.6694
+ 1-4 NB = 17.9960 1-4 EEL = -665.7766 VDWAALS = 2882.5181
+ EELEC = -21418.5932 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59829.8852
+ Density = 0.9915
+ DV/DL = -65.9709
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 289.74 PRESS = 0.0
+ Etot = -15678.2300 EKtot = 3437.8926 EPtot = -19116.1225
+ BOND = 17.7972 ANGLE = 25.2666 DIHED = 24.6694
+ 1-4 NB = 17.9960 1-4 EEL = -665.7766 VDWAALS = 2882.5181
+ EELEC = -21418.5932 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59829.8852
+ Density = 0.9915
+ DV/DL = -65.9709
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 296.57 PRESS = 0.0
+ Etot = -15394.3929 EKtot = 3518.9351 EPtot = -18913.3280
+ BOND = 29.3980 ANGLE = 17.7093 DIHED = 19.9662
+ 1-4 NB = 16.8109 1-4 EEL = -666.0421 VDWAALS = 2655.9006
+ EELEC = -20987.0709 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60262.3738
+ Density = 0.9844
+ DV/DL = -58.1578
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 296.57 PRESS = 0.0
+ Etot = -15394.3929 EKtot = 3518.9351 EPtot = -18913.3280
+ BOND = 29.3980 ANGLE = 17.7093 DIHED = 19.9662
+ 1-4 NB = 16.8109 1-4 EEL = -666.0421 VDWAALS = 2655.9006
+ EELEC = -20987.0709 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60262.3738
+ Density = 0.9844
+ DV/DL = -58.1578
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 287.62 PRESS = 0.0
+ Etot = -15650.1509 EKtot = 3412.7861 EPtot = -19062.9371
+ BOND = 14.3073 ANGLE = 22.6063 DIHED = 29.7307
+ 1-4 NB = 16.2862 1-4 EEL = -668.6334 VDWAALS = 2810.5704
+ EELEC = -21287.8045 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.4022
+ Density = 0.9892
+ DV/DL = -61.1365
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 287.62 PRESS = 0.0
+ Etot = -15650.1509 EKtot = 3412.7861 EPtot = -19062.9371
+ BOND = 14.3073 ANGLE = 22.6063 DIHED = 29.7307
+ 1-4 NB = 16.2862 1-4 EEL = -668.6334 VDWAALS = 2810.5704
+ EELEC = -21287.8045 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59971.4022
+ Density = 0.9892
+ DV/DL = -61.1365
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 300.62 PRESS = 0.0
+ Etot = -15524.6388 EKtot = 3567.0615 EPtot = -19091.7003
+ BOND = 19.6153 ANGLE = 22.7097 DIHED = 18.5286
+ 1-4 NB = 15.1625 1-4 EEL = -657.6459 VDWAALS = 2892.8569
+ EELEC = -21402.9272 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.9937
+ Density = 0.9874
+ DV/DL = -57.7342
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 300.62 PRESS = 0.0
+ Etot = -15524.6388 EKtot = 3567.0615 EPtot = -19091.7003
+ BOND = 19.6153 ANGLE = 22.7097 DIHED = 18.5286
+ 1-4 NB = 15.1625 1-4 EEL = -657.6459 VDWAALS = 2892.8569
+ EELEC = -21402.9272 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.9937
+ Density = 0.9874
+ DV/DL = -57.7342
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 291.76 PRESS = 0.0
+ Etot = -15556.9052 EKtot = 3461.8379 EPtot = -19018.7431
+ BOND = 16.7669 ANGLE = 28.1082 DIHED = 23.9831
+ 1-4 NB = 15.5236 1-4 EEL = -668.9978 VDWAALS = 2869.9529
+ EELEC = -21304.0800 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.5641
+ Density = 0.9847
+ DV/DL = -57.4114
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 291.76 PRESS = 0.0
+ Etot = -15556.9052 EKtot = 3461.8379 EPtot = -19018.7431
+ BOND = 16.7669 ANGLE = 28.1082 DIHED = 23.9831
+ 1-4 NB = 15.5236 1-4 EEL = -668.9978 VDWAALS = 2869.9529
+ EELEC = -21304.0800 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.5641
+ Density = 0.9847
+ DV/DL = -57.4114
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 293.32 PRESS = 0.0
+ Etot = -15431.9528 EKtot = 3480.3984 EPtot = -18912.3513
+ BOND = 19.6215 ANGLE = 20.7494 DIHED = 27.0094
+ 1-4 NB = 16.8994 1-4 EEL = -670.8035 VDWAALS = 2705.2086
+ EELEC = -21031.0361 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.7335
+ Density = 0.9900
+ DV/DL = -62.6857
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 293.32 PRESS = 0.0
+ Etot = -15431.9528 EKtot = 3480.3984 EPtot = -18912.3513
+ BOND = 19.6215 ANGLE = 20.7494 DIHED = 27.0094
+ 1-4 NB = 16.8994 1-4 EEL = -670.8035 VDWAALS = 2705.2086
+ EELEC = -21031.0361 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59922.7335
+ Density = 0.9900
+ DV/DL = -62.6857
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 292.31 PRESS = 0.0
+ Etot = -15612.4927 EKtot = 3468.4297 EPtot = -19080.9224
+ BOND = 21.6523 ANGLE = 19.9389 DIHED = 20.3340
+ 1-4 NB = 18.6900 1-4 EEL = -665.1011 VDWAALS = 2782.1351
+ EELEC = -21278.5717 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59616.5080
+ Density = 0.9951
+ DV/DL = -57.6085
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 292.31 PRESS = 0.0
+ Etot = -15612.4927 EKtot = 3468.4297 EPtot = -19080.9224
+ BOND = 21.6523 ANGLE = 19.9389 DIHED = 20.3340
+ 1-4 NB = 18.6900 1-4 EEL = -665.1011 VDWAALS = 2782.1351
+ EELEC = -21278.5717 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59616.5080
+ Density = 0.9951
+ DV/DL = -57.6085
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 307.19 PRESS = 0.0
+ Etot = -15459.7453 EKtot = 3645.0210 EPtot = -19104.7663
+ BOND = 21.7960 ANGLE = 22.2359 DIHED = 28.0285
+ 1-4 NB = 15.4037 1-4 EEL = -660.7355 VDWAALS = 2697.0917
+ EELEC = -21228.5867 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.7313
+ Density = 0.9885
+ DV/DL = -58.8084
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 307.19 PRESS = 0.0
+ Etot = -15459.7453 EKtot = 3645.0210 EPtot = -19104.7663
+ BOND = 21.7960 ANGLE = 22.2359 DIHED = 28.0285
+ 1-4 NB = 15.4037 1-4 EEL = -660.7355 VDWAALS = 2697.0917
+ EELEC = -21228.5867 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.7313
+ Density = 0.9885
+ DV/DL = -58.8084
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 297.44 PRESS = 0.0
+ Etot = -15410.7167 EKtot = 3529.2368 EPtot = -18939.9535
+ BOND = 20.1579 ANGLE = 26.7345 DIHED = 23.1361
+ 1-4 NB = 13.7320 1-4 EEL = -662.4061 VDWAALS = 2679.7522
+ EELEC = -21041.0600 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.1843
+ Density = 0.9852
+ DV/DL = -62.1213
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 297.44 PRESS = 0.0
+ Etot = -15410.7167 EKtot = 3529.2368 EPtot = -18939.9535
+ BOND = 20.1579 ANGLE = 26.7345 DIHED = 23.1361
+ 1-4 NB = 13.7320 1-4 EEL = -662.4061 VDWAALS = 2679.7522
+ EELEC = -21041.0600 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.1843
+ Density = 0.9852
+ DV/DL = -62.1213
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 289.65 PRESS = 0.0
+ Etot = -15587.1382 EKtot = 3436.8416 EPtot = -19023.9798
+ BOND = 16.3750 ANGLE = 30.2598 DIHED = 22.8343
+ 1-4 NB = 15.0412 1-4 EEL = -667.3783 VDWAALS = 2774.3737
+ EELEC = -21215.4853 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.7133
+ Density = 0.9887
+ DV/DL = -54.3865
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 289.65 PRESS = 0.0
+ Etot = -15587.1382 EKtot = 3436.8416 EPtot = -19023.9798
+ BOND = 16.3750 ANGLE = 30.2598 DIHED = 22.8343
+ 1-4 NB = 15.0412 1-4 EEL = -667.3783 VDWAALS = 2774.3737
+ EELEC = -21215.4853 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.7133
+ Density = 0.9887
+ DV/DL = -54.3865
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 295.58 PRESS = 0.0
+ Etot = -15473.8549 EKtot = 3507.2151 EPtot = -18981.0700
+ BOND = 26.4114 ANGLE = 25.3381 DIHED = 28.2758
+ 1-4 NB = 13.7710 1-4 EEL = -669.8900 VDWAALS = 2638.6512
+ EELEC = -21043.6276 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59841.8641
+ Density = 0.9913
+ DV/DL = -52.8495
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 295.58 PRESS = 0.0
+ Etot = -15473.8549 EKtot = 3507.2151 EPtot = -18981.0700
+ BOND = 26.4114 ANGLE = 25.3381 DIHED = 28.2758
+ 1-4 NB = 13.7710 1-4 EEL = -669.8900 VDWAALS = 2638.6512
+ EELEC = -21043.6276 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59841.8641
+ Density = 0.9913
+ DV/DL = -52.8495
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 300.00 PRESS = 0.0
+ Etot = -15387.6036 EKtot = 3559.6831 EPtot = -18947.2867
+ BOND = 21.0623 ANGLE = 23.9755 DIHED = 15.5812
+ 1-4 NB = 13.9770 1-4 EEL = -657.8499 VDWAALS = 2705.0925
+ EELEC = -21069.1253 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60001.3529
+ Density = 0.9887
+ DV/DL = -59.6015
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 300.00 PRESS = 0.0
+ Etot = -15387.6036 EKtot = 3559.6831 EPtot = -18947.2867
+ BOND = 21.0623 ANGLE = 23.9755 DIHED = 15.5812
+ 1-4 NB = 13.9770 1-4 EEL = -657.8499 VDWAALS = 2705.0925
+ EELEC = -21069.1253 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60001.3529
+ Density = 0.9887
+ DV/DL = -59.6015
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 298.46 PRESS = 0.0
+ Etot = -15444.6380 EKtot = 3541.3792 EPtot = -18986.0171
+ BOND = 23.7361 ANGLE = 27.7890 DIHED = 21.9002
+ 1-4 NB = 15.1127 1-4 EEL = -666.2042 VDWAALS = 2726.2799
+ EELEC = -21134.6308 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.9651
+ Density = 0.9843
+ DV/DL = -56.8583
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 298.46 PRESS = 0.0
+ Etot = -15444.6380 EKtot = 3541.3792 EPtot = -18986.0171
+ BOND = 23.7361 ANGLE = 27.7890 DIHED = 21.9002
+ 1-4 NB = 15.1127 1-4 EEL = -666.2042 VDWAALS = 2726.2799
+ EELEC = -21134.6308 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.9651
+ Density = 0.9843
+ DV/DL = -56.8583
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 299.77 PRESS = 0.0
+ Etot = -15394.0751 EKtot = 3556.9324 EPtot = -18951.0075
+ BOND = 20.2282 ANGLE = 25.9520 DIHED = 21.5305
+ 1-4 NB = 16.3295 1-4 EEL = -663.4645 VDWAALS = 2767.8186
+ EELEC = -21139.4017 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.8352
+ Density = 0.9839
+ DV/DL = -55.6389
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 299.77 PRESS = 0.0
+ Etot = -15394.0751 EKtot = 3556.9324 EPtot = -18951.0075
+ BOND = 20.2282 ANGLE = 25.9520 DIHED = 21.5305
+ 1-4 NB = 16.3295 1-4 EEL = -663.4645 VDWAALS = 2767.8186
+ EELEC = -21139.4017 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.8352
+ Density = 0.9839
+ DV/DL = -55.6389
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 300.16 PRESS = 0.0
+ Etot = -15469.0256 EKtot = 3561.6013 EPtot = -19030.6269
+ BOND = 21.5944 ANGLE = 21.4749 DIHED = 24.6502
+ 1-4 NB = 16.8090 1-4 EEL = -671.8978 VDWAALS = 2816.2791
+ EELEC = -21259.5367 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.0404
+ Density = 0.9827
+ DV/DL = -59.2479
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 300.16 PRESS = 0.0
+ Etot = -15469.0256 EKtot = 3561.6013 EPtot = -19030.6269
+ BOND = 21.5944 ANGLE = 21.4749 DIHED = 24.6502
+ 1-4 NB = 16.8090 1-4 EEL = -671.8978 VDWAALS = 2816.2791
+ EELEC = -21259.5367 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60367.0404
+ Density = 0.9827
+ DV/DL = -59.2479
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 297.61 PRESS = 0.0
+ Etot = -15513.9659 EKtot = 3531.2827 EPtot = -19045.2486
+ BOND = 22.7611 ANGLE = 23.0842 DIHED = 30.0197
+ 1-4 NB = 15.8587 1-4 EEL = -671.8099 VDWAALS = 2873.4345
+ EELEC = -21338.5969 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60618.8616
+ Density = 0.9786
+ DV/DL = -62.7706
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 297.61 PRESS = 0.0
+ Etot = -15513.9659 EKtot = 3531.2827 EPtot = -19045.2486
+ BOND = 22.7611 ANGLE = 23.0842 DIHED = 30.0197
+ 1-4 NB = 15.8587 1-4 EEL = -671.8099 VDWAALS = 2873.4345
+ EELEC = -21338.5969 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60618.8616
+ Density = 0.9786
+ DV/DL = -62.7706
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 294.50 PRESS = 0.0
+ Etot = -15496.6201 EKtot = 3494.4209 EPtot = -18991.0410
+ BOND = 20.3311 ANGLE = 29.1922 DIHED = 28.2191
+ 1-4 NB = 19.1037 1-4 EEL = -659.7965 VDWAALS = 2744.7504
+ EELEC = -21172.8411 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60586.6408
+ Density = 0.9791
+ DV/DL = -52.9408
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 294.50 PRESS = 0.0
+ Etot = -15496.6201 EKtot = 3494.4209 EPtot = -18991.0410
+ BOND = 20.3311 ANGLE = 29.1922 DIHED = 28.2191
+ 1-4 NB = 19.1037 1-4 EEL = -659.7965 VDWAALS = 2744.7504
+ EELEC = -21172.8411 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60586.6408
+ Density = 0.9791
+ DV/DL = -52.9408
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 297.38 PRESS = 0.0
+ Etot = -15536.6160 EKtot = 3528.5442 EPtot = -19065.1602
+ BOND = 11.9576 ANGLE = 25.4611 DIHED = 20.5901
+ 1-4 NB = 15.4991 1-4 EEL = -661.5239 VDWAALS = 2743.3101
+ EELEC = -21220.4542 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60723.4628
+ Density = 0.9769
+ DV/DL = -54.1587
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 297.38 PRESS = 0.0
+ Etot = -15536.6160 EKtot = 3528.5442 EPtot = -19065.1602
+ BOND = 11.9576 ANGLE = 25.4611 DIHED = 20.5901
+ 1-4 NB = 15.4991 1-4 EEL = -661.5239 VDWAALS = 2743.3101
+ EELEC = -21220.4542 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60723.4628
+ Density = 0.9769
+ DV/DL = -54.1587
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 292.66 PRESS = 0.0
+ Etot = -15443.7757 EKtot = 3472.5686 EPtot = -18916.3443
+ BOND = 23.8949 ANGLE = 22.9565 DIHED = 23.1545
+ 1-4 NB = 15.3060 1-4 EEL = -664.9882 VDWAALS = 2685.4634
+ EELEC = -21022.1314 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.7606
+ Density = 0.9838
+ DV/DL = -58.7725
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 292.66 PRESS = 0.0
+ Etot = -15443.7757 EKtot = 3472.5686 EPtot = -18916.3443
+ BOND = 23.8949 ANGLE = 22.9565 DIHED = 23.1545
+ 1-4 NB = 15.3060 1-4 EEL = -664.9882 VDWAALS = 2685.4634
+ EELEC = -21022.1314 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.7606
+ Density = 0.9838
+ DV/DL = -58.7725
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 295.03 PRESS = 0.0
+ Etot = -15469.4288 EKtot = 3500.6670 EPtot = -18970.0958
+ BOND = 19.7149 ANGLE = 21.5223 DIHED = 21.0274
+ 1-4 NB = 12.2139 1-4 EEL = -653.4431 VDWAALS = 2896.9140
+ EELEC = -21288.0451 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60308.6807
+ Density = 0.9837
+ DV/DL = -58.7735
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 295.03 PRESS = 0.0
+ Etot = -15469.4288 EKtot = 3500.6670 EPtot = -18970.0958
+ BOND = 19.7149 ANGLE = 21.5223 DIHED = 21.0274
+ 1-4 NB = 12.2139 1-4 EEL = -653.4431 VDWAALS = 2896.9140
+ EELEC = -21288.0451 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60308.6807
+ Density = 0.9837
+ DV/DL = -58.7735
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 297.91 PRESS = 0.0
+ Etot = -15497.2094 EKtot = 3534.8916 EPtot = -19032.1010
+ BOND = 16.8461 ANGLE = 21.1427 DIHED = 24.9990
+ 1-4 NB = 17.5753 1-4 EEL = -667.3427 VDWAALS = 2602.2001
+ EELEC = -21047.5215 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60702.2112
+ Density = 0.9773
+ DV/DL = -57.4776
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 297.91 PRESS = 0.0
+ Etot = -15497.2094 EKtot = 3534.8916 EPtot = -19032.1010
+ BOND = 16.8461 ANGLE = 21.1427 DIHED = 24.9990
+ 1-4 NB = 17.5753 1-4 EEL = -667.3427 VDWAALS = 2602.2001
+ EELEC = -21047.5215 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60702.2112
+ Density = 0.9773
+ DV/DL = -57.4776
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 291.10 PRESS = 0.0
+ Etot = -15627.8863 EKtot = 3454.1042 EPtot = -19081.9905
+ BOND = 21.3640 ANGLE = 28.4435 DIHED = 22.2110
+ 1-4 NB = 15.1971 1-4 EEL = -669.6626 VDWAALS = 2826.8302
+ EELEC = -21326.3735 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.9219
+ Density = 0.9837
+ DV/DL = -65.8346
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 291.10 PRESS = 0.0
+ Etot = -15627.8863 EKtot = 3454.1042 EPtot = -19081.9905
+ BOND = 21.3640 ANGLE = 28.4435 DIHED = 22.2110
+ 1-4 NB = 15.1971 1-4 EEL = -669.6626 VDWAALS = 2826.8302
+ EELEC = -21326.3735 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.9219
+ Density = 0.9837
+ DV/DL = -65.8346
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 294.83 PRESS = 0.0
+ Etot = -15597.1452 EKtot = 3498.2788 EPtot = -19095.4240
+ BOND = 25.1754 ANGLE = 23.6930 DIHED = 24.1337
+ 1-4 NB = 15.7862 1-4 EEL = -668.0640 VDWAALS = 2806.6326
+ EELEC = -21322.7808 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60174.5145
+ Density = 0.9859
+ DV/DL = -64.7394
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 294.83 PRESS = 0.0
+ Etot = -15597.1452 EKtot = 3498.2788 EPtot = -19095.4240
+ BOND = 25.1754 ANGLE = 23.6930 DIHED = 24.1337
+ 1-4 NB = 15.7862 1-4 EEL = -668.0640 VDWAALS = 2806.6326
+ EELEC = -21322.7808 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60174.5145
+ Density = 0.9859
+ DV/DL = -64.7394
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 299.72 PRESS = 0.0
+ Etot = -15443.1571 EKtot = 3556.3823 EPtot = -18999.5394
+ BOND = 19.0088 ANGLE = 27.5048 DIHED = 16.6733
+ 1-4 NB = 15.9906 1-4 EEL = -664.5824 VDWAALS = 2800.7381
+ EELEC = -21214.8726 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.8773
+ Density = 0.9890
+ DV/DL = -63.6781
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 299.72 PRESS = 0.0
+ Etot = -15443.1571 EKtot = 3556.3823 EPtot = -18999.5394
+ BOND = 19.0088 ANGLE = 27.5048 DIHED = 16.6733
+ 1-4 NB = 15.9906 1-4 EEL = -664.5824 VDWAALS = 2800.7381
+ EELEC = -21214.8726 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.8773
+ Density = 0.9890
+ DV/DL = -63.6781
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 294.95 PRESS = 0.0
+ Etot = -15497.6144 EKtot = 3499.7791 EPtot = -18997.3935
+ BOND = 17.8727 ANGLE = 27.7088 DIHED = 19.6480
+ 1-4 NB = 17.6150 1-4 EEL = -661.3846 VDWAALS = 2683.1462
+ EELEC = -21101.9997 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60564.3750
+ Density = 0.9795
+ DV/DL = -63.4016
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 294.95 PRESS = 0.0
+ Etot = -15497.6144 EKtot = 3499.7791 EPtot = -18997.3935
+ BOND = 17.8727 ANGLE = 27.7088 DIHED = 19.6480
+ 1-4 NB = 17.6150 1-4 EEL = -661.3846 VDWAALS = 2683.1462
+ EELEC = -21101.9997 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60564.3750
+ Density = 0.9795
+ DV/DL = -63.4016
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 302.25 PRESS = 0.0
+ Etot = -15501.0665 EKtot = 3586.3162 EPtot = -19087.3827
+ BOND = 14.6989 ANGLE = 20.2812 DIHED = 26.3304
+ 1-4 NB = 13.9925 1-4 EEL = -664.9669 VDWAALS = 2733.4470
+ EELEC = -21231.1658 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60625.5340
+ Density = 0.9785
+ DV/DL = -53.1125
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 302.25 PRESS = 0.0
+ Etot = -15501.0665 EKtot = 3586.3162 EPtot = -19087.3827
+ BOND = 14.6989 ANGLE = 20.2812 DIHED = 26.3304
+ 1-4 NB = 13.9925 1-4 EEL = -664.9669 VDWAALS = 2733.4470
+ EELEC = -21231.1658 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60625.5340
+ Density = 0.9785
+ DV/DL = -53.1125
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 297.31 PRESS = 0.0
+ Etot = -15464.9392 EKtot = 3527.7671 EPtot = -18992.7063
+ BOND = 26.6778 ANGLE = 25.3551 DIHED = 24.8498
+ 1-4 NB = 15.6934 1-4 EEL = -665.8931 VDWAALS = 2634.8250
+ EELEC = -21054.2142 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60421.2111
+ Density = 0.9818
+ DV/DL = -61.5351
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 297.31 PRESS = 0.0
+ Etot = -15464.9392 EKtot = 3527.7671 EPtot = -18992.7063
+ BOND = 26.6778 ANGLE = 25.3551 DIHED = 24.8498
+ 1-4 NB = 15.6934 1-4 EEL = -665.8931 VDWAALS = 2634.8250
+ EELEC = -21054.2142 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60421.2111
+ Density = 0.9818
+ DV/DL = -61.5351
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 291.58 PRESS = 0.0
+ Etot = -15443.9438 EKtot = 3459.7266 EPtot = -18903.6703
+ BOND = 27.5562 ANGLE = 22.0669 DIHED = 20.1926
+ 1-4 NB = 17.2783 1-4 EEL = -674.8983 VDWAALS = 2778.0754
+ EELEC = -21093.9416 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.8907
+ Density = 0.9885
+ DV/DL = -64.9631
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 291.58 PRESS = 0.0
+ Etot = -15443.9438 EKtot = 3459.7266 EPtot = -18903.6703
+ BOND = 27.5562 ANGLE = 22.0669 DIHED = 20.1926
+ 1-4 NB = 17.2783 1-4 EEL = -674.8983 VDWAALS = 2778.0754
+ EELEC = -21093.9416 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.8907
+ Density = 0.9885
+ DV/DL = -64.9631
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 296.68 PRESS = 0.0
+ Etot = -15474.5991 EKtot = 3520.2056 EPtot = -18994.8047
+ BOND = 25.7932 ANGLE = 22.8242 DIHED = 21.3598
+ 1-4 NB = 17.1177 1-4 EEL = -661.0849 VDWAALS = 2644.3573
+ EELEC = -21065.1719 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60358.3391
+ Density = 0.9829
+ DV/DL = -52.0982
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 296.68 PRESS = 0.0
+ Etot = -15474.5991 EKtot = 3520.2056 EPtot = -18994.8047
+ BOND = 25.7932 ANGLE = 22.8242 DIHED = 21.3598
+ 1-4 NB = 17.1177 1-4 EEL = -661.0849 VDWAALS = 2644.3573
+ EELEC = -21065.1719 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60358.3391
+ Density = 0.9829
+ DV/DL = -52.0982
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 305.20 PRESS = 0.0
+ Etot = -15412.1240 EKtot = 3621.3313 EPtot = -19033.4553
+ BOND = 19.2247 ANGLE = 25.6419 DIHED = 28.3880
+ 1-4 NB = 14.4969 1-4 EEL = -665.0236 VDWAALS = 2731.8589
+ EELEC = -21188.0422 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60651.7599
+ Density = 0.9781
+ DV/DL = -60.3636
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 305.20 PRESS = 0.0
+ Etot = -15412.1240 EKtot = 3621.3313 EPtot = -19033.4553
+ BOND = 19.2247 ANGLE = 25.6419 DIHED = 28.3880
+ 1-4 NB = 14.4969 1-4 EEL = -665.0236 VDWAALS = 2731.8589
+ EELEC = -21188.0422 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60651.7599
+ Density = 0.9781
+ DV/DL = -60.3636
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.37 PRESS = 0.0
+ Etot = -15512.4756 EKtot = 3528.5065 EPtot = -19040.9821
+ BOND = 21.6751 ANGLE = 23.5551 DIHED = 22.8926
+ 1-4 NB = 15.8453 1-4 EEL = -665.6306 VDWAALS = 2778.6250
+ EELEC = -21237.9446 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.6227
+ Density = 0.9870
+ DV/DL = -58.9875
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.80 PRESS = 0.0
+ Etot = 65.3130 EKtot = 45.0820 EPtot = 56.2565
+ BOND = 4.1594 ANGLE = 3.8379 DIHED = 3.7490
+ 1-4 NB = 1.4654 1-4 EEL = 4.3333 VDWAALS = 67.7031
+ EELEC = 99.4443 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 338.0553
+ Density = 0.0056
+ DV/DL = 3.8200
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.37 PRESS = 0.0
+ Etot = -15512.4756 EKtot = 3528.5065 EPtot = -19040.9821
+ BOND = 21.6751 ANGLE = 23.5551 DIHED = 22.8926
+ 1-4 NB = 15.8453 1-4 EEL = -665.6306 VDWAALS = 2778.6250
+ EELEC = -21237.9446 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60104.6227
+ Density = 0.9870
+ DV/DL = -58.9875
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.80 PRESS = 0.0
+ Etot = 65.3130 EKtot = 45.0820 EPtot = 56.2565
+ BOND = 4.1594 ANGLE = 3.8379 DIHED = 3.7490
+ 1-4 NB = 1.4654 1-4 EEL = 4.3333 VDWAALS = 67.7031
+ EELEC = 99.4443 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 338.0553
+ Density = 0.0056
+ DV/DL = 3.8200
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.80 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -58.3979
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -58.3979
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 301.42 PRESS = 0.0
+ Etot = -15398.0563 EKtot = 3576.5100 EPtot = -18974.5664
+ BOND = 20.9451 ANGLE = 27.7566 DIHED = 18.9719
+ 1-4 NB = 17.8588 1-4 EEL = -666.3743 VDWAALS = 2834.9917
+ EELEC = -21228.7161 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.1897
+ Density = 0.9895
+ DV/DL = -62.7145
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 301.42 PRESS = 0.0
+ Etot = -15398.0563 EKtot = 3576.5100 EPtot = -18974.5664
+ BOND = 20.9451 ANGLE = 27.7566 DIHED = 18.9719
+ 1-4 NB = 17.8588 1-4 EEL = -666.3743 VDWAALS = 2834.9917
+ EELEC = -21228.7161 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.1897
+ Density = 0.9895
+ DV/DL = -62.7145
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 299.86 PRESS = 0.0
+ Etot = -15506.5716 EKtot = 3557.9380 EPtot = -19064.5096
+ BOND = 20.9430 ANGLE = 23.1883 DIHED = 24.1758
+ 1-4 NB = 16.4139 1-4 EEL = -671.8630 VDWAALS = 2793.4077
+ EELEC = -21270.7753 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.6052
+ Density = 0.9905
+ DV/DL = -56.6060
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 299.86 PRESS = 0.0
+ Etot = -15506.5716 EKtot = 3557.9380 EPtot = -19064.5096
+ BOND = 20.9430 ANGLE = 23.1883 DIHED = 24.1758
+ 1-4 NB = 16.4139 1-4 EEL = -671.8630 VDWAALS = 2793.4077
+ EELEC = -21270.7753 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.6052
+ Density = 0.9905
+ DV/DL = -56.6060
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 295.94 PRESS = 0.0
+ Etot = -15613.3498 EKtot = 3511.5002 EPtot = -19124.8501
+ BOND = 13.2047 ANGLE = 21.8317 DIHED = 28.0236
+ 1-4 NB = 15.0179 1-4 EEL = -659.3858 VDWAALS = 2842.6783
+ EELEC = -21386.2204 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.8956
+ Density = 0.9913
+ DV/DL = -55.6893
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 295.94 PRESS = 0.0
+ Etot = -15613.3498 EKtot = 3511.5002 EPtot = -19124.8501
+ BOND = 13.2047 ANGLE = 21.8317 DIHED = 28.0236
+ 1-4 NB = 15.0179 1-4 EEL = -659.3858 VDWAALS = 2842.6783
+ EELEC = -21386.2204 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.8956
+ Density = 0.9913
+ DV/DL = -55.6893
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 291.01 PRESS = 0.0
+ Etot = -15632.4673 EKtot = 3452.9370 EPtot = -19085.4043
+ BOND = 21.1423 ANGLE = 20.4910 DIHED = 24.1594
+ 1-4 NB = 18.6796 1-4 EEL = -670.0911 VDWAALS = 2747.2436
+ EELEC = -21247.0291 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60273.8914
+ Density = 0.9842
+ DV/DL = -52.5555
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 291.01 PRESS = 0.0
+ Etot = -15632.4668 EKtot = 3452.9375 EPtot = -19085.4043
+ BOND = 21.1423 ANGLE = 20.4910 DIHED = 24.1594
+ 1-4 NB = 18.6796 1-4 EEL = -670.0911 VDWAALS = 2747.2436
+ EELEC = -21247.0291 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60273.8914
+ Density = 0.9842
+ DV/DL = -52.5555
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 299.92 PRESS = 0.0
+ Etot = -15520.4778 EKtot = 3558.7163 EPtot = -19079.1941
+ BOND = 24.6357 ANGLE = 21.3065 DIHED = 21.8656
+ 1-4 NB = 16.5323 1-4 EEL = -672.3904 VDWAALS = 2706.2900
+ EELEC = -21197.4339 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59994.4935
+ Density = 0.9888
+ DV/DL = -54.7063
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 299.92 PRESS = 0.0
+ Etot = -15520.4774 EKtot = 3558.7168 EPtot = -19079.1941
+ BOND = 24.6357 ANGLE = 21.3065 DIHED = 21.8656
+ 1-4 NB = 16.5323 1-4 EEL = -672.3904 VDWAALS = 2706.2900
+ EELEC = -21197.4339 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59994.4935
+ Density = 0.9888
+ DV/DL = -54.7063
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 303.66 PRESS = 0.0
+ Etot = -15423.8245 EKtot = 3603.1279 EPtot = -19026.9524
+ BOND = 19.9253 ANGLE = 21.7569 DIHED = 21.2500
+ 1-4 NB = 15.4202 1-4 EEL = -664.2537 VDWAALS = 2843.8498
+ EELEC = -21284.9009 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60502.9694
+ Density = 0.9805
+ DV/DL = -62.7943
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 303.66 PRESS = 0.0
+ Etot = -15423.8245 EKtot = 3603.1279 EPtot = -19026.9524
+ BOND = 19.9253 ANGLE = 21.7569 DIHED = 21.2500
+ 1-4 NB = 15.4202 1-4 EEL = -664.2537 VDWAALS = 2843.8498
+ EELEC = -21284.9009 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60502.9694
+ Density = 0.9805
+ DV/DL = -62.7943
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 295.89 PRESS = 0.0
+ Etot = -15583.6605 EKtot = 3510.8953 EPtot = -19094.5558
+ BOND = 15.4985 ANGLE = 24.3292 DIHED = 24.6110
+ 1-4 NB = 14.9275 1-4 EEL = -662.4867 VDWAALS = 2731.6712
+ EELEC = -21243.1064 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.5187
+ Density = 0.9851
+ DV/DL = -60.9736
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 295.89 PRESS = 0.0
+ Etot = -15583.6605 EKtot = 3510.8953 EPtot = -19094.5558
+ BOND = 15.4985 ANGLE = 24.3292 DIHED = 24.6110
+ 1-4 NB = 14.9275 1-4 EEL = -662.4867 VDWAALS = 2731.6712
+ EELEC = -21243.1064 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.5187
+ Density = 0.9851
+ DV/DL = -60.9736
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 285.48 PRESS = 0.0
+ Etot = -15652.8155 EKtot = 3387.3853 EPtot = -19040.2008
+ BOND = 22.4864 ANGLE = 26.0540 DIHED = 19.4344
+ 1-4 NB = 14.9409 1-4 EEL = -669.7675 VDWAALS = 2713.0140
+ EELEC = -21166.3629 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59955.1758
+ Density = 0.9895
+ DV/DL = -51.8357
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 285.48 PRESS = 0.0
+ Etot = -15652.8155 EKtot = 3387.3853 EPtot = -19040.2008
+ BOND = 22.4864 ANGLE = 26.0540 DIHED = 19.4344
+ 1-4 NB = 14.9409 1-4 EEL = -669.7675 VDWAALS = 2713.0140
+ EELEC = -21166.3629 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59955.1758
+ Density = 0.9895
+ DV/DL = -51.8357
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 298.21 PRESS = 0.0
+ Etot = -15518.0585 EKtot = 3538.4167 EPtot = -19056.4752
+ BOND = 31.2255 ANGLE = 25.6461 DIHED = 25.2776
+ 1-4 NB = 16.8276 1-4 EEL = -667.6298 VDWAALS = 2734.4933
+ EELEC = -21222.3155 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.4186
+ Density = 0.9852
+ DV/DL = -55.3527
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 298.21 PRESS = 0.0
+ Etot = -15518.0585 EKtot = 3538.4167 EPtot = -19056.4752
+ BOND = 31.2255 ANGLE = 25.6461 DIHED = 25.2776
+ 1-4 NB = 16.8276 1-4 EEL = -667.6298 VDWAALS = 2734.4933
+ EELEC = -21222.3155 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.4186
+ Density = 0.9852
+ DV/DL = -55.3527
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 295.70 PRESS = 0.0
+ Etot = -15529.2769 EKtot = 3508.6438 EPtot = -19037.9207
+ BOND = 27.0252 ANGLE = 23.4009 DIHED = 25.2483
+ 1-4 NB = 14.5190 1-4 EEL = -662.3518 VDWAALS = 2922.0486
+ EELEC = -21387.8110 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.3279
+ Density = 0.9868
+ DV/DL = -56.0595
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 295.70 PRESS = 0.0
+ Etot = -15529.2769 EKtot = 3508.6438 EPtot = -19037.9207
+ BOND = 27.0252 ANGLE = 23.4009 DIHED = 25.2483
+ 1-4 NB = 14.5190 1-4 EEL = -662.3518 VDWAALS = 2922.0486
+ EELEC = -21387.8110 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60117.3279
+ Density = 0.9868
+ DV/DL = -56.0595
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 299.03 PRESS = 0.0
+ Etot = -15486.7809 EKtot = 3548.1726 EPtot = -19034.9535
+ BOND = 22.5259 ANGLE = 26.1487 DIHED = 25.9251
+ 1-4 NB = 11.9090 1-4 EEL = -658.3136 VDWAALS = 2711.2442
+ EELEC = -21174.3928 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60539.6082
+ Density = 0.9799
+ DV/DL = -62.6388
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 299.03 PRESS = 0.0
+ Etot = -15486.7809 EKtot = 3548.1726 EPtot = -19034.9535
+ BOND = 22.5259 ANGLE = 26.1487 DIHED = 25.9251
+ 1-4 NB = 11.9090 1-4 EEL = -658.3136 VDWAALS = 2711.2442
+ EELEC = -21174.3928 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60539.6082
+ Density = 0.9799
+ DV/DL = -62.6388
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 298.03 PRESS = 0.0
+ Etot = -15529.8650 EKtot = 3536.2332 EPtot = -19066.0981
+ BOND = 16.1062 ANGLE = 21.5850 DIHED = 17.7874
+ 1-4 NB = 17.5022 1-4 EEL = -661.5698 VDWAALS = 2761.0030
+ EELEC = -21238.5121 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60148.1680
+ Density = 0.9863
+ DV/DL = -55.3160
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 298.03 PRESS = 0.0
+ Etot = -15529.8650 EKtot = 3536.2332 EPtot = -19066.0981
+ BOND = 16.1062 ANGLE = 21.5850 DIHED = 17.7874
+ 1-4 NB = 17.5022 1-4 EEL = -661.5698 VDWAALS = 2761.0030
+ EELEC = -21238.5121 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60148.1680
+ Density = 0.9863
+ DV/DL = -55.3160
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 296.89 PRESS = 0.0
+ Etot = -15503.6441 EKtot = 3522.7527 EPtot = -19026.3968
+ BOND = 22.7053 ANGLE = 20.1491 DIHED = 25.7153
+ 1-4 NB = 16.2012 1-4 EEL = -673.1288 VDWAALS = 2816.7565
+ EELEC = -21254.7954 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60409.5805
+ Density = 0.9820
+ DV/DL = -58.1301
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 296.89 PRESS = 0.0
+ Etot = -15503.6441 EKtot = 3522.7527 EPtot = -19026.3968
+ BOND = 22.7053 ANGLE = 20.1491 DIHED = 25.7153
+ 1-4 NB = 16.2012 1-4 EEL = -673.1288 VDWAALS = 2816.7565
+ EELEC = -21254.7954 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60409.5805
+ Density = 0.9820
+ DV/DL = -58.1301
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 298.42 PRESS = 0.0
+ Etot = -15497.5875 EKtot = 3540.8833 EPtot = -19038.4708
+ BOND = 20.8474 ANGLE = 32.7415 DIHED = 17.7196
+ 1-4 NB = 14.5793 1-4 EEL = -666.5708 VDWAALS = 2797.1245
+ EELEC = -21254.9123 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60072.4269
+ Density = 0.9875
+ DV/DL = -64.7292
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 298.42 PRESS = 0.0
+ Etot = -15497.5875 EKtot = 3540.8833 EPtot = -19038.4708
+ BOND = 20.8474 ANGLE = 32.7415 DIHED = 17.7196
+ 1-4 NB = 14.5793 1-4 EEL = -666.5708 VDWAALS = 2797.1245
+ EELEC = -21254.9123 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60072.4269
+ Density = 0.9875
+ DV/DL = -64.7292
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 298.01 PRESS = 0.0
+ Etot = -15520.3578 EKtot = 3536.0337 EPtot = -19056.3915
+ BOND = 23.4618 ANGLE = 21.1863 DIHED = 22.9339
+ 1-4 NB = 15.3007 1-4 EEL = -664.7849 VDWAALS = 2784.6818
+ EELEC = -21259.1711 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59958.8471
+ Density = 0.9894
+ DV/DL = -60.7740
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 298.01 PRESS = 0.0
+ Etot = -15520.3578 EKtot = 3536.0337 EPtot = -19056.3915
+ BOND = 23.4618 ANGLE = 21.1863 DIHED = 22.9339
+ 1-4 NB = 15.3007 1-4 EEL = -664.7849 VDWAALS = 2784.6818
+ EELEC = -21259.1711 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59958.8471
+ Density = 0.9894
+ DV/DL = -60.7740
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 301.63 PRESS = 0.0
+ Etot = -15423.5835 EKtot = 3578.9666 EPtot = -19002.5501
+ BOND = 33.9392 ANGLE = 24.6446 DIHED = 19.2905
+ 1-4 NB = 14.7175 1-4 EEL = -655.2854 VDWAALS = 2815.4170
+ EELEC = -21255.2735 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59906.9130
+ Density = 0.9903
+ DV/DL = -59.5372
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 301.63 PRESS = 0.0
+ Etot = -15423.5835 EKtot = 3578.9666 EPtot = -19002.5501
+ BOND = 33.9392 ANGLE = 24.6446 DIHED = 19.2905
+ 1-4 NB = 14.7175 1-4 EEL = -655.2854 VDWAALS = 2815.4170
+ EELEC = -21255.2735 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59906.9130
+ Density = 0.9903
+ DV/DL = -59.5372
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 295.75 PRESS = 0.0
+ Etot = -15495.3347 EKtot = 3509.2153 EPtot = -19004.5500
+ BOND = 27.1645 ANGLE = 11.9180 DIHED = 20.5322
+ 1-4 NB = 14.9920 1-4 EEL = -657.8618 VDWAALS = 2710.6342
+ EELEC = -21131.9291 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60368.4246
+ Density = 0.9827
+ DV/DL = -63.6517
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 295.75 PRESS = 0.0
+ Etot = -15495.3347 EKtot = 3509.2153 EPtot = -19004.5500
+ BOND = 27.1645 ANGLE = 11.9180 DIHED = 20.5322
+ 1-4 NB = 14.9920 1-4 EEL = -657.8618 VDWAALS = 2710.6342
+ EELEC = -21131.9291 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60368.4246
+ Density = 0.9827
+ DV/DL = -63.6517
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 301.02 PRESS = 0.0
+ Etot = -15474.1369 EKtot = 3571.7039 EPtot = -19045.8408
+ BOND = 22.8516 ANGLE = 19.6186 DIHED = 25.5542
+ 1-4 NB = 15.2106 1-4 EEL = -667.8456 VDWAALS = 2866.7474
+ EELEC = -21327.9776 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59851.8031
+ Density = 0.9912
+ DV/DL = -62.4416
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 301.02 PRESS = 0.0
+ Etot = -15474.1369 EKtot = 3571.7039 EPtot = -19045.8408
+ BOND = 22.8516 ANGLE = 19.6186 DIHED = 25.5542
+ 1-4 NB = 15.2106 1-4 EEL = -667.8456 VDWAALS = 2866.7474
+ EELEC = -21327.9776 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59851.8031
+ Density = 0.9912
+ DV/DL = -62.4416
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 296.03 PRESS = 0.0
+ Etot = -15465.9593 EKtot = 3512.5417 EPtot = -18978.5010
+ BOND = 16.8363 ANGLE = 22.2259 DIHED = 27.0980
+ 1-4 NB = 15.1652 1-4 EEL = -664.2496 VDWAALS = 2762.2802
+ EELEC = -21157.8568 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59686.0964
+ Density = 0.9939
+ DV/DL = -59.2476
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 296.03 PRESS = 0.0
+ Etot = -15465.9593 EKtot = 3512.5417 EPtot = -18978.5010
+ BOND = 16.8363 ANGLE = 22.2259 DIHED = 27.0980
+ 1-4 NB = 15.1652 1-4 EEL = -664.2496 VDWAALS = 2762.2802
+ EELEC = -21157.8568 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59686.0964
+ Density = 0.9939
+ DV/DL = -59.2476
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 304.96 PRESS = 0.0
+ Etot = -15400.8546 EKtot = 3618.4614 EPtot = -19019.3161
+ BOND = 16.2753 ANGLE = 19.5243 DIHED = 23.7854
+ 1-4 NB = 16.6343 1-4 EEL = -664.9314 VDWAALS = 2744.1607
+ EELEC = -21174.7646 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60451.9448
+ Density = 0.9813
+ DV/DL = -62.4937
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 304.96 PRESS = 0.0
+ Etot = -15400.8546 EKtot = 3618.4614 EPtot = -19019.3161
+ BOND = 16.2753 ANGLE = 19.5243 DIHED = 23.7854
+ 1-4 NB = 16.6343 1-4 EEL = -664.9314 VDWAALS = 2744.1607
+ EELEC = -21174.7646 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60451.9448
+ Density = 0.9813
+ DV/DL = -62.4937
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 288.13 PRESS = 0.0
+ Etot = -15622.2269 EKtot = 3418.8103 EPtot = -19041.0372
+ BOND = 15.0716 ANGLE = 28.9560 DIHED = 22.7793
+ 1-4 NB = 15.7817 1-4 EEL = -661.8039 VDWAALS = 2854.3459
+ EELEC = -21316.1678 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60587.4109
+ Density = 0.9791
+ DV/DL = -63.4938
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 288.13 PRESS = 0.0
+ Etot = -15622.2269 EKtot = 3418.8103 EPtot = -19041.0372
+ BOND = 15.0716 ANGLE = 28.9560 DIHED = 22.7793
+ 1-4 NB = 15.7817 1-4 EEL = -661.8039 VDWAALS = 2854.3459
+ EELEC = -21316.1678 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60587.4109
+ Density = 0.9791
+ DV/DL = -63.4938
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 298.49 PRESS = 0.0
+ Etot = -15491.7217 EKtot = 3541.7300 EPtot = -19033.4517
+ BOND = 17.7884 ANGLE = 20.7393 DIHED = 22.7606
+ 1-4 NB = 16.7688 1-4 EEL = -672.6710 VDWAALS = 2662.6905
+ EELEC = -21101.5284 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60418.6913
+ Density = 0.9819
+ DV/DL = -53.9719
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 298.49 PRESS = 0.0
+ Etot = -15491.7217 EKtot = 3541.7300 EPtot = -19033.4517
+ BOND = 17.7884 ANGLE = 20.7393 DIHED = 22.7606
+ 1-4 NB = 16.7688 1-4 EEL = -672.6710 VDWAALS = 2662.6905
+ EELEC = -21101.5284 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60418.6913
+ Density = 0.9819
+ DV/DL = -53.9719
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 299.69 PRESS = 0.0
+ Etot = -15551.8929 EKtot = 3555.9514 EPtot = -19107.8443
+ BOND = 17.7721 ANGLE = 23.6718 DIHED = 21.1318
+ 1-4 NB = 16.1101 1-4 EEL = -667.8087 VDWAALS = 2689.2508
+ EELEC = -21207.9722 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60248.4297
+ Density = 0.9846
+ DV/DL = -61.3752
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 299.69 PRESS = 0.0
+ Etot = -15551.8929 EKtot = 3555.9514 EPtot = -19107.8443
+ BOND = 17.7721 ANGLE = 23.6718 DIHED = 21.1318
+ 1-4 NB = 16.1101 1-4 EEL = -667.8087 VDWAALS = 2689.2508
+ EELEC = -21207.9722 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60248.4297
+ Density = 0.9846
+ DV/DL = -61.3752
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 293.64 PRESS = 0.0
+ Etot = -15546.0429 EKtot = 3484.1982 EPtot = -19030.2412
+ BOND = 19.9165 ANGLE = 20.8544 DIHED = 22.4715
+ 1-4 NB = 14.8101 1-4 EEL = -668.1335 VDWAALS = 2699.5496
+ EELEC = -21139.7097 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.8033
+ Density = 0.9839
+ DV/DL = -68.0990
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 293.64 PRESS = 0.0
+ Etot = -15546.0429 EKtot = 3484.1982 EPtot = -19030.2412
+ BOND = 19.9165 ANGLE = 20.8544 DIHED = 22.4715
+ 1-4 NB = 14.8101 1-4 EEL = -668.1335 VDWAALS = 2699.5496
+ EELEC = -21139.7097 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60292.8033
+ Density = 0.9839
+ DV/DL = -68.0990
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 293.13 PRESS = 0.0
+ Etot = -15536.0616 EKtot = 3478.1562 EPtot = -19014.2179
+ BOND = 15.7665 ANGLE = 22.4775 DIHED = 29.1534
+ 1-4 NB = 14.8246 1-4 EEL = -667.6938 VDWAALS = 2662.9691
+ EELEC = -21091.7151 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60598.3289
+ Density = 0.9790
+ DV/DL = -60.9173
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 293.13 PRESS = 0.0
+ Etot = -15536.0621 EKtot = 3478.1558 EPtot = -19014.2179
+ BOND = 15.7665 ANGLE = 22.4775 DIHED = 29.1534
+ 1-4 NB = 14.8246 1-4 EEL = -667.6938 VDWAALS = 2662.9691
+ EELEC = -21091.7151 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60598.3289
+ Density = 0.9790
+ DV/DL = -60.9173
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 296.76 PRESS = 0.0
+ Etot = -15509.0271 EKtot = 3521.2573 EPtot = -19030.2844
+ BOND = 17.3307 ANGLE = 19.9313 DIHED = 23.5832
+ 1-4 NB = 15.5445 1-4 EEL = -670.8538 VDWAALS = 2784.0726
+ EELEC = -21219.8930 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.5200
+ Density = 0.9877
+ DV/DL = -60.1591
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 296.76 PRESS = 0.0
+ Etot = -15509.0271 EKtot = 3521.2573 EPtot = -19030.2844
+ BOND = 17.3307 ANGLE = 19.9313 DIHED = 23.5832
+ 1-4 NB = 15.5445 1-4 EEL = -670.8538 VDWAALS = 2784.0726
+ EELEC = -21219.8930 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.5200
+ Density = 0.9877
+ DV/DL = -60.1591
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 297.03 PRESS = 0.0
+ Etot = -15537.3543 EKtot = 3524.3613 EPtot = -19061.7156
+ BOND = 22.3669 ANGLE = 27.0143 DIHED = 23.7172
+ 1-4 NB = 15.5491 1-4 EEL = -664.8186 VDWAALS = 2873.4234
+ EELEC = -21358.9679 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59544.6709
+ Density = 0.9963
+ DV/DL = -61.1869
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 297.03 PRESS = 0.0
+ Etot = -15537.3543 EKtot = 3524.3613 EPtot = -19061.7156
+ BOND = 22.3669 ANGLE = 27.0143 DIHED = 23.7172
+ 1-4 NB = 15.5491 1-4 EEL = -664.8186 VDWAALS = 2873.4234
+ EELEC = -21358.9679 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59544.6709
+ Density = 0.9963
+ DV/DL = -61.1869
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 294.40 PRESS = 0.0
+ Etot = -15549.0746 EKtot = 3493.2466 EPtot = -19042.3212
+ BOND = 21.2212 ANGLE = 35.5859 DIHED = 15.9396
+ 1-4 NB = 14.8167 1-4 EEL = -665.3776 VDWAALS = 2819.5084
+ EELEC = -21284.0154 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59331.1905
+ Density = 0.9999
+ DV/DL = -57.8193
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 294.40 PRESS = 0.0
+ Etot = -15549.0746 EKtot = 3493.2466 EPtot = -19042.3212
+ BOND = 21.2212 ANGLE = 35.5859 DIHED = 15.9396
+ 1-4 NB = 14.8167 1-4 EEL = -665.3776 VDWAALS = 2819.5084
+ EELEC = -21284.0154 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59331.1905
+ Density = 0.9999
+ DV/DL = -57.8193
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 297.15 PRESS = 0.0
+ Etot = -15585.0389 EKtot = 3525.8030 EPtot = -19110.8419
+ BOND = 26.7225 ANGLE = 21.5412 DIHED = 27.1927
+ 1-4 NB = 15.7068 1-4 EEL = -668.7261 VDWAALS = 2837.1824
+ EELEC = -21370.4614 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59487.5478
+ Density = 0.9972
+ DV/DL = -56.9525
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 297.15 PRESS = 0.0
+ Etot = -15585.0389 EKtot = 3525.8030 EPtot = -19110.8419
+ BOND = 26.7225 ANGLE = 21.5412 DIHED = 27.1927
+ 1-4 NB = 15.7068 1-4 EEL = -668.7261 VDWAALS = 2837.1824
+ EELEC = -21370.4614 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59487.5478
+ Density = 0.9972
+ DV/DL = -56.9525
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.21619
+
+| TI region 1
+
+
+ NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 297.29 PRESS = 0.0
+ Etot = -15518.1425 EKtot = 3527.4688 EPtot = -19045.6113
+ BOND = 18.7782 ANGLE = 29.1640 DIHED = 22.2720
+ 1-4 NB = 14.0960 1-4 EEL = -663.0906 VDWAALS = 2682.7597
+ EELEC = -21149.5905 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60480.6318
+ Density = 0.9809
+ DV/DL = -57.5707
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 297.29 PRESS = 0.0
+ Etot = -15518.1425 EKtot = 3527.4688 EPtot = -19045.6113
+ BOND = 18.7782 ANGLE = 29.1640 DIHED = 22.2720
+ 1-4 NB = 14.0960 1-4 EEL = -663.0906 VDWAALS = 2682.7597
+ EELEC = -21149.5905 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60480.6318
+ Density = 0.9809
+ DV/DL = -57.5707
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 298.02 PRESS = 0.0
+ Etot = -15351.1587 EKtot = 3536.1079 EPtot = -18887.2666
+ BOND = 21.2296 ANGLE = 26.8674 DIHED = 17.8575
+ 1-4 NB = 16.8046 1-4 EEL = -665.9558 VDWAALS = 2760.4856
+ EELEC = -21064.5555 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.1700
+ Density = 0.9813
+ DV/DL = -58.4688
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 298.02 PRESS = 0.0
+ Etot = -15351.1587 EKtot = 3536.1079 EPtot = -18887.2666
+ BOND = 21.2296 ANGLE = 26.8674 DIHED = 17.8575
+ 1-4 NB = 16.8046 1-4 EEL = -665.9558 VDWAALS = 2760.4856
+ EELEC = -21064.5555 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60454.1700
+ Density = 0.9813
+ DV/DL = -58.4688
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 304.94 PRESS = 0.0
+ Etot = -15365.2479 EKtot = 3618.2510 EPtot = -18983.4989
+ BOND = 25.0573 ANGLE = 25.6767 DIHED = 26.5669
+ 1-4 NB = 15.9936 1-4 EEL = -670.0799 VDWAALS = 2800.8603
+ EELEC = -21207.5737 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.2176
+ Density = 0.9865
+ DV/DL = -61.2979
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 304.94 PRESS = 0.0
+ Etot = -15365.2479 EKtot = 3618.2510 EPtot = -18983.4989
+ BOND = 25.0573 ANGLE = 25.6767 DIHED = 26.5669
+ 1-4 NB = 15.9936 1-4 EEL = -670.0799 VDWAALS = 2800.8603
+ EELEC = -21207.5737 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.2176
+ Density = 0.9865
+ DV/DL = -61.2979
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 300.92 PRESS = 0.0
+ Etot = -15492.3732 EKtot = 3570.5137 EPtot = -19062.8868
+ BOND = 16.0098 ANGLE = 19.7163 DIHED = 26.9233
+ 1-4 NB = 17.6900 1-4 EEL = -671.5093 VDWAALS = 2731.5252
+ EELEC = -21203.2422 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59522.3819
+ Density = 0.9967
+ DV/DL = -57.8848
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 300.92 PRESS = 0.0
+ Etot = -15492.3732 EKtot = 3570.5137 EPtot = -19062.8868
+ BOND = 16.0098 ANGLE = 19.7163 DIHED = 26.9233
+ 1-4 NB = 17.6900 1-4 EEL = -671.5093 VDWAALS = 2731.5252
+ EELEC = -21203.2422 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59522.3819
+ Density = 0.9967
+ DV/DL = -57.8848
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 298.20 PRESS = 0.0
+ Etot = -15533.0188 EKtot = 3538.3567 EPtot = -19071.3755
+ BOND = 19.2930 ANGLE = 24.0668 DIHED = 25.8321
+ 1-4 NB = 14.4285 1-4 EEL = -667.5216 VDWAALS = 2805.5253
+ EELEC = -21292.9995 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59416.4137
+ Density = 0.9984
+ DV/DL = -59.0729
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 298.20 PRESS = 0.0
+ Etot = -15533.0188 EKtot = 3538.3567 EPtot = -19071.3755
+ BOND = 19.2930 ANGLE = 24.0668 DIHED = 25.8321
+ 1-4 NB = 14.4285 1-4 EEL = -667.5216 VDWAALS = 2805.5253
+ EELEC = -21292.9995 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59416.4137
+ Density = 0.9984
+ DV/DL = -59.0729
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 294.73 PRESS = 0.0
+ Etot = -15607.2540 EKtot = 3497.1641 EPtot = -19104.4181
+ BOND = 22.4269 ANGLE = 27.1777 DIHED = 22.4837
+ 1-4 NB = 15.7326 1-4 EEL = -660.9646 VDWAALS = 2865.8605
+ EELEC = -21397.1348 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60090.8653
+ Density = 0.9872
+ DV/DL = -60.7487
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 294.73 PRESS = 0.0
+ Etot = -15607.2540 EKtot = 3497.1641 EPtot = -19104.4181
+ BOND = 22.4269 ANGLE = 27.1777 DIHED = 22.4837
+ 1-4 NB = 15.7326 1-4 EEL = -660.9646 VDWAALS = 2865.8605
+ EELEC = -21397.1348 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60090.8653
+ Density = 0.9872
+ DV/DL = -60.7487
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 298.46 PRESS = 0.0
+ Etot = -15487.8985 EKtot = 3541.3696 EPtot = -19029.2681
+ BOND = 16.9816 ANGLE = 25.6610 DIHED = 21.8776
+ 1-4 NB = 18.0068 1-4 EEL = -661.8629 VDWAALS = 2639.6592
+ EELEC = -21089.5914 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.7846
+ Density = 0.9921
+ DV/DL = -57.2606
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 298.46 PRESS = 0.0
+ Etot = -15487.8985 EKtot = 3541.3696 EPtot = -19029.2681
+ BOND = 16.9816 ANGLE = 25.6610 DIHED = 21.8776
+ 1-4 NB = 18.0068 1-4 EEL = -661.8629 VDWAALS = 2639.6592
+ EELEC = -21089.5914 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.7846
+ Density = 0.9921
+ DV/DL = -57.2606
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 296.43 PRESS = 0.0
+ Etot = -15584.3767 EKtot = 3517.2781 EPtot = -19101.6548
+ BOND = 15.6355 ANGLE = 16.4641 DIHED = 24.4873
+ 1-4 NB = 15.9315 1-4 EEL = -666.5692 VDWAALS = 2816.5706
+ EELEC = -21324.1747 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59398.5547
+ Density = 0.9987
+ DV/DL = -58.7709
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 296.43 PRESS = 0.0
+ Etot = -15584.3767 EKtot = 3517.2781 EPtot = -19101.6548
+ BOND = 15.6355 ANGLE = 16.4641 DIHED = 24.4873
+ 1-4 NB = 15.9315 1-4 EEL = -666.5692 VDWAALS = 2816.5706
+ EELEC = -21324.1747 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59398.5547
+ Density = 0.9987
+ DV/DL = -58.7709
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 298.78 PRESS = 0.0
+ Etot = -15419.0253 EKtot = 3545.1924 EPtot = -18964.2177
+ BOND = 19.4582 ANGLE = 18.1379 DIHED = 19.3084
+ 1-4 NB = 15.0706 1-4 EEL = -659.4014 VDWAALS = 2788.4446
+ EELEC = -21165.2360 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.6742
+ Density = 0.9912
+ DV/DL = -59.4646
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 298.78 PRESS = 0.0
+ Etot = -15419.0253 EKtot = 3545.1924 EPtot = -18964.2177
+ BOND = 19.4582 ANGLE = 18.1379 DIHED = 19.3084
+ 1-4 NB = 15.0706 1-4 EEL = -659.4014 VDWAALS = 2788.4446
+ EELEC = -21165.2360 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.6742
+ Density = 0.9912
+ DV/DL = -59.4646
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 293.70 PRESS = 0.0
+ Etot = -15522.6695 EKtot = 3484.9473 EPtot = -19007.6167
+ BOND = 17.3031 ANGLE = 20.4030 DIHED = 23.7864
+ 1-4 NB = 17.6725 1-4 EEL = -667.8164 VDWAALS = 2859.1161
+ EELEC = -21278.0814 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59622.8270
+ Density = 0.9950
+ DV/DL = -58.5920
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 293.70 PRESS = 0.0
+ Etot = -15522.6695 EKtot = 3484.9473 EPtot = -19007.6167
+ BOND = 17.3031 ANGLE = 20.4030 DIHED = 23.7864
+ 1-4 NB = 17.6725 1-4 EEL = -667.8164 VDWAALS = 2859.1161
+ EELEC = -21278.0814 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59622.8270
+ Density = 0.9950
+ DV/DL = -58.5920
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.10127
+
+| TI region 1
+
+
+ NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 291.02 PRESS = 0.0
+ Etot = -15578.8244 EKtot = 3453.1021 EPtot = -19031.9264
+ BOND = 18.7547 ANGLE = 25.8762 DIHED = 26.3240
+ 1-4 NB = 16.4045 1-4 EEL = -663.8771 VDWAALS = 2732.8052
+ EELEC = -21188.2138 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.2823
+ Density = 0.9908
+ DV/DL = -60.0181
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 291.02 PRESS = 0.0
+ Etot = -15578.8244 EKtot = 3453.1021 EPtot = -19031.9264
+ BOND = 18.7547 ANGLE = 25.8762 DIHED = 26.3240
+ 1-4 NB = 16.4045 1-4 EEL = -663.8771 VDWAALS = 2732.8052
+ EELEC = -21188.2138 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.2823
+ Density = 0.9908
+ DV/DL = -60.0181
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 298.89 PRESS = 0.0
+ Etot = -15588.2404 EKtot = 3546.4990 EPtot = -19134.7394
+ BOND = 24.8197 ANGLE = 25.4468 DIHED = 26.4107
+ 1-4 NB = 17.6513 1-4 EEL = -668.0480 VDWAALS = 2718.7915
+ EELEC = -21279.8114 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.2266
+ Density = 0.9938
+ DV/DL = -57.8126
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 298.89 PRESS = 0.0
+ Etot = -15588.2404 EKtot = 3546.4990 EPtot = -19134.7394
+ BOND = 24.8197 ANGLE = 25.4468 DIHED = 26.4107
+ 1-4 NB = 17.6513 1-4 EEL = -668.0480 VDWAALS = 2718.7915
+ EELEC = -21279.8114 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.2266
+ Density = 0.9938
+ DV/DL = -57.8126
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 295.64 PRESS = 0.0
+ Etot = -15565.6588 EKtot = 3507.9116 EPtot = -19073.5704
+ BOND = 16.6190 ANGLE = 21.6428 DIHED = 31.2443
+ 1-4 NB = 15.3565 1-4 EEL = -665.1494 VDWAALS = 2790.6210
+ EELEC = -21283.9045 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.5932
+ Density = 0.9857
+ DV/DL = -58.6850
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 295.64 PRESS = 0.0
+ Etot = -15565.6591 EKtot = 3507.9114 EPtot = -19073.5704
+ BOND = 16.6190 ANGLE = 21.6428 DIHED = 31.2443
+ 1-4 NB = 15.3565 1-4 EEL = -665.1494 VDWAALS = 2790.6210
+ EELEC = -21283.9045 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.5932
+ Density = 0.9857
+ DV/DL = -58.6850
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 292.83 PRESS = 0.0
+ Etot = -15669.5903 EKtot = 3474.5454 EPtot = -19144.1357
+ BOND = 19.2155 ANGLE = 23.1098 DIHED = 24.6379
+ 1-4 NB = 18.4612 1-4 EEL = -673.7122 VDWAALS = 2730.8203
+ EELEC = -21286.6681 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59733.0102
+ Density = 0.9931
+ DV/DL = -59.5198
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 292.83 PRESS = 0.0
+ Etot = -15669.5903 EKtot = 3474.5454 EPtot = -19144.1357
+ BOND = 19.2155 ANGLE = 23.1098 DIHED = 24.6379
+ 1-4 NB = 18.4612 1-4 EEL = -673.7122 VDWAALS = 2730.8203
+ EELEC = -21286.6681 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59733.0102
+ Density = 0.9931
+ DV/DL = -59.5198
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 296.42 PRESS = 0.0
+ Etot = -15547.7406 EKtot = 3517.2180 EPtot = -19064.9586
+ BOND = 23.2830 ANGLE = 26.4686 DIHED = 22.8983
+ 1-4 NB = 16.4936 1-4 EEL = -665.1894 VDWAALS = 2742.1500
+ EELEC = -21231.0627 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59396.8195
+ Density = 0.9988
+ DV/DL = -64.2097
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 296.42 PRESS = 0.0
+ Etot = -15547.7406 EKtot = 3517.2180 EPtot = -19064.9586
+ BOND = 23.2830 ANGLE = 26.4686 DIHED = 22.8983
+ 1-4 NB = 16.4936 1-4 EEL = -665.1894 VDWAALS = 2742.1500
+ EELEC = -21231.0627 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59396.8195
+ Density = 0.9988
+ DV/DL = -64.2097
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 294.70 PRESS = 0.0
+ Etot = -15616.0238 EKtot = 3496.7188 EPtot = -19112.7426
+ BOND = 25.3080 ANGLE = 20.2368 DIHED = 30.8576
+ 1-4 NB = 18.6736 1-4 EEL = -671.6096 VDWAALS = 2899.0288
+ EELEC = -21435.2378 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59652.3387
+ Density = 0.9945
+ DV/DL = -60.1240
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 294.70 PRESS = 0.0
+ Etot = -15616.0238 EKtot = 3496.7188 EPtot = -19112.7426
+ BOND = 25.3080 ANGLE = 20.2368 DIHED = 30.8576
+ 1-4 NB = 18.6736 1-4 EEL = -671.6096 VDWAALS = 2899.0288
+ EELEC = -21435.2378 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59652.3387
+ Density = 0.9945
+ DV/DL = -60.1240
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 294.96 PRESS = 0.0
+ Etot = -15664.7593 EKtot = 3499.8022 EPtot = -19164.5616
+ BOND = 31.0002 ANGLE = 25.1629 DIHED = 19.0914
+ 1-4 NB = 17.6966 1-4 EEL = -664.5989 VDWAALS = 2756.7911
+ EELEC = -21349.7048 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.6261
+ Density = 0.9857
+ DV/DL = -60.4933
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 294.96 PRESS = 0.0
+ Etot = -15664.7593 EKtot = 3499.8022 EPtot = -19164.5616
+ BOND = 31.0002 ANGLE = 25.1629 DIHED = 19.0914
+ 1-4 NB = 17.6966 1-4 EEL = -664.5989 VDWAALS = 2756.7911
+ EELEC = -21349.7048 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.6261
+ Density = 0.9857
+ DV/DL = -60.4933
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 298.38 PRESS = 0.0
+ Etot = -15460.9771 EKtot = 3540.4541 EPtot = -19001.4312
+ BOND = 25.3030 ANGLE = 23.4895 DIHED = 21.2542
+ 1-4 NB = 14.4165 1-4 EEL = -654.9970 VDWAALS = 2781.7933
+ EELEC = -21212.6907 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60639.4926
+ Density = 0.9783
+ DV/DL = -58.7709
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 298.38 PRESS = 0.0
+ Etot = -15460.9771 EKtot = 3540.4541 EPtot = -19001.4312
+ BOND = 25.3030 ANGLE = 23.4895 DIHED = 21.2542
+ 1-4 NB = 14.4165 1-4 EEL = -654.9970 VDWAALS = 2781.7933
+ EELEC = -21212.6907 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60639.4926
+ Density = 0.9783
+ DV/DL = -58.7709
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 294.74 PRESS = 0.0
+ Etot = -15468.4695 EKtot = 3497.2065 EPtot = -18965.6761
+ BOND = 19.7711 ANGLE = 26.8419 DIHED = 20.2045
+ 1-4 NB = 16.4155 1-4 EEL = -660.8386 VDWAALS = 2751.9384
+ EELEC = -21140.0088 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60550.3809
+ Density = 0.9797
+ DV/DL = -54.3708
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 294.74 PRESS = 0.0
+ Etot = -15468.4695 EKtot = 3497.2065 EPtot = -18965.6761
+ BOND = 19.7711 ANGLE = 26.8419 DIHED = 20.2045
+ 1-4 NB = 16.4155 1-4 EEL = -660.8386 VDWAALS = 2751.9384
+ EELEC = -21140.0088 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60550.3809
+ Density = 0.9797
+ DV/DL = -54.3708
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 304.97 PRESS = 0.0
+ Etot = -15495.5400 EKtot = 3618.5740 EPtot = -19114.1140
+ BOND = 20.1092 ANGLE = 25.1320 DIHED = 24.9666
+ 1-4 NB = 18.3527 1-4 EEL = -673.0510 VDWAALS = 2857.9485
+ EELEC = -21387.5720 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.2873
+ Density = 0.9866
+ DV/DL = -54.2605
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 304.97 PRESS = 0.0
+ Etot = -15495.5400 EKtot = 3618.5740 EPtot = -19114.1140
+ BOND = 20.1092 ANGLE = 25.1320 DIHED = 24.9666
+ 1-4 NB = 18.3527 1-4 EEL = -673.0510 VDWAALS = 2857.9485
+ EELEC = -21387.5720 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.2873
+ Density = 0.9866
+ DV/DL = -54.2605
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.17402
+wrapping first mol.: 0.00000 0.00000 34.17402
+
+| TI region 1
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 305.85 PRESS = 0.0
+ Etot = -15458.0499 EKtot = 3629.0994 EPtot = -19087.1493
+ BOND = 20.6413 ANGLE = 22.1911 DIHED = 23.8110
+ 1-4 NB = 17.1484 1-4 EEL = -667.4078 VDWAALS = 2796.4598
+ EELEC = -21299.9930 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.2974
+ Density = 0.9845
+ DV/DL = -58.2204
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 305.85 PRESS = 0.0
+ Etot = -15458.0499 EKtot = 3629.0994 EPtot = -19087.1493
+ BOND = 20.6413 ANGLE = 22.1911 DIHED = 23.8110
+ 1-4 NB = 17.1484 1-4 EEL = -667.4078 VDWAALS = 2796.4598
+ EELEC = -21299.9930 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.2974
+ Density = 0.9845
+ DV/DL = -58.2204
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.34 PRESS = 0.0
+ Etot = -15522.1337 EKtot = 3528.0642 EPtot = -19050.1979
+ BOND = 21.9400 ANGLE = 24.0933 DIHED = 22.4788
+ 1-4 NB = 15.7589 1-4 EEL = -665.8299 VDWAALS = 2787.5463
+ EELEC = -21256.1853 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.1275
+ Density = 0.9882
+ DV/DL = -59.1018
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.83 PRESS = 0.0
+ Etot = 82.4508 EKtot = 45.4613 EPtot = 68.0009
+ BOND = 4.2873 ANGLE = 4.0642 DIHED = 3.7483
+ 1-4 NB = 1.4813 1-4 EEL = 4.3386 VDWAALS = 67.1854
+ EELEC = 108.0631 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 344.3469
+ Density = 0.0057
+ DV/DL = 3.6308
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.34 PRESS = 0.0
+ Etot = -15522.1337 EKtot = 3528.0642 EPtot = -19050.1979
+ BOND = 21.9400 ANGLE = 24.0933 DIHED = 22.4788
+ 1-4 NB = 15.7589 1-4 EEL = -665.8299 VDWAALS = 2787.5463
+ EELEC = -21256.1853 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.1275
+ Density = 0.9882
+ DV/DL = -59.1018
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.83 PRESS = 0.0
+ Etot = 82.4508 EKtot = 45.4613 EPtot = 68.0009
+ BOND = 4.2873 ANGLE = 4.0642 DIHED = 3.7483
+ 1-4 NB = 1.4813 1-4 EEL = 4.3386 VDWAALS = 67.1854
+ EELEC = 108.0631 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 344.3469
+ Density = 0.0057
+ DV/DL = 3.6308
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.83 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -58.5106
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -58.5106
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 289.45 PRESS = 0.0
+ Etot = -15644.0848 EKtot = 3434.4973 EPtot = -19078.5821
+ BOND = 26.6327 ANGLE = 20.0485 DIHED = 20.1286
+ 1-4 NB = 14.3854 1-4 EEL = -665.5088 VDWAALS = 2773.2034
+ EELEC = -21267.4719 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.0771
+ Density = 0.9909
+ DV/DL = -62.6616
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 289.45 PRESS = 0.0
+ Etot = -15644.0848 EKtot = 3434.4973 EPtot = -19078.5821
+ BOND = 26.6327 ANGLE = 20.0485 DIHED = 20.1286
+ 1-4 NB = 14.3854 1-4 EEL = -665.5088 VDWAALS = 2773.2034
+ EELEC = -21267.4719 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.0771
+ Density = 0.9909
+ DV/DL = -62.6616
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 290.84 PRESS = 0.0
+ Etot = -15627.1053 EKtot = 3450.9287 EPtot = -19078.0340
+ BOND = 21.0413 ANGLE = 20.6153 DIHED = 21.5569
+ 1-4 NB = 16.8764 1-4 EEL = -665.6686 VDWAALS = 2692.0444
+ EELEC = -21184.4997 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.1995
+ Density = 0.9855
+ DV/DL = -67.4328
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 290.84 PRESS = 0.0
+ Etot = -15627.1053 EKtot = 3450.9287 EPtot = -19078.0340
+ BOND = 21.0413 ANGLE = 20.6153 DIHED = 21.5569
+ 1-4 NB = 16.8764 1-4 EEL = -665.6686 VDWAALS = 2692.0444
+ EELEC = -21184.4997 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.1995
+ Density = 0.9855
+ DV/DL = -67.4328
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 300.97 PRESS = 0.0
+ Etot = -15442.5467 EKtot = 3571.1387 EPtot = -19013.6854
+ BOND = 19.5177 ANGLE = 27.1578 DIHED = 18.9616
+ 1-4 NB = 14.8986 1-4 EEL = -663.8512 VDWAALS = 2738.9078
+ EELEC = -21169.2776 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.8258
+ Density = 0.9865
+ DV/DL = -61.5630
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 300.97 PRESS = 0.0
+ Etot = -15442.5467 EKtot = 3571.1387 EPtot = -19013.6854
+ BOND = 19.5177 ANGLE = 27.1578 DIHED = 18.9616
+ 1-4 NB = 14.8986 1-4 EEL = -663.8512 VDWAALS = 2738.9078
+ EELEC = -21169.2776 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.8258
+ Density = 0.9865
+ DV/DL = -61.5630
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 296.27 PRESS = 0.0
+ Etot = -15444.6043 EKtot = 3515.3584 EPtot = -18959.9627
+ BOND = 17.6905 ANGLE = 20.7945 DIHED = 21.3349
+ 1-4 NB = 15.4218 1-4 EEL = -663.3099 VDWAALS = 2614.1239
+ EELEC = -20986.0185 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.1030
+ Density = 0.9854
+ DV/DL = -59.6633
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 296.27 PRESS = 0.0
+ Etot = -15444.6043 EKtot = 3515.3584 EPtot = -18959.9627
+ BOND = 17.6905 ANGLE = 20.7945 DIHED = 21.3349
+ 1-4 NB = 15.4218 1-4 EEL = -663.3099 VDWAALS = 2614.1239
+ EELEC = -20986.0185 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.1030
+ Density = 0.9854
+ DV/DL = -59.6633
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 295.75 PRESS = 0.0
+ Etot = -15531.6747 EKtot = 3509.1692 EPtot = -19040.8439
+ BOND = 22.5082 ANGLE = 23.6589 DIHED = 25.3381
+ 1-4 NB = 17.3250 1-4 EEL = -663.0547 VDWAALS = 2862.5286
+ EELEC = -21329.1480 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.0517
+ Density = 0.9850
+ DV/DL = -54.2104
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 295.75 PRESS = 0.0
+ Etot = -15531.6747 EKtot = 3509.1692 EPtot = -19040.8439
+ BOND = 22.5082 ANGLE = 23.6589 DIHED = 25.3381
+ 1-4 NB = 17.3250 1-4 EEL = -663.0547 VDWAALS = 2862.5286
+ EELEC = -21329.1480 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60228.0517
+ Density = 0.9850
+ DV/DL = -54.2104
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 295.36 PRESS = 0.0
+ Etot = -15558.4603 EKtot = 3504.6016 EPtot = -19063.0619
+ BOND = 19.2530 ANGLE = 25.5740 DIHED = 26.9378
+ 1-4 NB = 15.7103 1-4 EEL = -668.0495 VDWAALS = 2739.8937
+ EELEC = -21222.3812 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.9739
+ Density = 0.9847
+ DV/DL = -56.6525
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 295.36 PRESS = 0.0
+ Etot = -15558.4603 EKtot = 3504.6016 EPtot = -19063.0619
+ BOND = 19.2530 ANGLE = 25.5740 DIHED = 26.9378
+ 1-4 NB = 15.7103 1-4 EEL = -668.0495 VDWAALS = 2739.8937
+ EELEC = -21222.3812 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.9739
+ Density = 0.9847
+ DV/DL = -56.6525
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 294.97 PRESS = 0.0
+ Etot = -15490.6895 EKtot = 3499.9900 EPtot = -18990.6795
+ BOND = 24.0246 ANGLE = 22.8164 DIHED = 20.6962
+ 1-4 NB = 17.6150 1-4 EEL = -669.5302 VDWAALS = 2902.6637
+ EELEC = -21308.9652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.7726
+ Density = 0.9913
+ DV/DL = -62.4954
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 294.97 PRESS = 0.0
+ Etot = -15490.6895 EKtot = 3499.9900 EPtot = -18990.6795
+ BOND = 24.0246 ANGLE = 22.8164 DIHED = 20.6962
+ 1-4 NB = 17.6150 1-4 EEL = -669.5302 VDWAALS = 2902.6637
+ EELEC = -21308.9652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.7726
+ Density = 0.9913
+ DV/DL = -62.4954
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 299.17 PRESS = 0.0
+ Etot = -15412.0377 EKtot = 3549.7793 EPtot = -18961.8170
+ BOND = 19.1839 ANGLE = 23.0205 DIHED = 20.8257
+ 1-4 NB = 16.3540 1-4 EEL = -669.6973 VDWAALS = 2781.9860
+ EELEC = -21153.4899 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59652.7273
+ Density = 0.9945
+ DV/DL = -63.4696
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 299.17 PRESS = 0.0
+ Etot = -15412.0377 EKtot = 3549.7793 EPtot = -18961.8170
+ BOND = 19.1839 ANGLE = 23.0205 DIHED = 20.8257
+ 1-4 NB = 16.3540 1-4 EEL = -669.6973 VDWAALS = 2781.9860
+ EELEC = -21153.4899 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59652.7273
+ Density = 0.9945
+ DV/DL = -63.4696
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 296.64 PRESS = 0.0
+ Etot = -15607.8874 EKtot = 3519.8342 EPtot = -19127.7216
+ BOND = 20.2911 ANGLE = 24.1456 DIHED = 23.0256
+ 1-4 NB = 15.2847 1-4 EEL = -667.7451 VDWAALS = 2945.1330
+ EELEC = -21487.8564 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59715.5244
+ Density = 0.9934
+ DV/DL = -61.1243
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 296.64 PRESS = 0.0
+ Etot = -15607.8874 EKtot = 3519.8342 EPtot = -19127.7216
+ BOND = 20.2911 ANGLE = 24.1456 DIHED = 23.0256
+ 1-4 NB = 15.2847 1-4 EEL = -667.7451 VDWAALS = 2945.1330
+ EELEC = -21487.8564 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59715.5244
+ Density = 0.9934
+ DV/DL = -61.1243
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.06830
+
+| TI region 1
+
+
+ NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 299.16 PRESS = 0.0
+ Etot = -15475.5648 EKtot = 3549.6953 EPtot = -19025.2601
+ BOND = 23.9107 ANGLE = 21.6948 DIHED = 20.4032
+ 1-4 NB = 15.1487 1-4 EEL = -665.6133 VDWAALS = 2845.2337
+ EELEC = -21286.0379 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.7677
+ Density = 0.9937
+ DV/DL = -54.7421
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 299.16 PRESS = 0.0
+ Etot = -15475.5648 EKtot = 3549.6953 EPtot = -19025.2601
+ BOND = 23.9107 ANGLE = 21.6948 DIHED = 20.4032
+ 1-4 NB = 15.1487 1-4 EEL = -665.6133 VDWAALS = 2845.2337
+ EELEC = -21286.0379 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.7677
+ Density = 0.9937
+ DV/DL = -54.7421
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 292.78 PRESS = 0.0
+ Etot = -15584.4515 EKtot = 3474.0305 EPtot = -19058.4820
+ BOND = 28.5829 ANGLE = 23.5337 DIHED = 20.8255
+ 1-4 NB = 18.3552 1-4 EEL = -670.0651 VDWAALS = 2736.6265
+ EELEC = -21216.3407 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.2799
+ Density = 0.9903
+ DV/DL = -61.7984
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 292.78 PRESS = 0.0
+ Etot = -15584.4515 EKtot = 3474.0305 EPtot = -19058.4820
+ BOND = 28.5829 ANGLE = 23.5337 DIHED = 20.8255
+ 1-4 NB = 18.3552 1-4 EEL = -670.0651 VDWAALS = 2736.6265
+ EELEC = -21216.3407 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.2799
+ Density = 0.9903
+ DV/DL = -61.7984
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 292.67 PRESS = 0.0
+ Etot = -15528.1362 EKtot = 3472.7334 EPtot = -19000.8696
+ BOND = 19.4620 ANGLE = 27.0432 DIHED = 18.9617
+ 1-4 NB = 15.4603 1-4 EEL = -663.3542 VDWAALS = 2744.6254
+ EELEC = -21163.0679 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.5090
+ Density = 0.9873
+ DV/DL = -58.0445
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 292.67 PRESS = 0.0
+ Etot = -15528.1362 EKtot = 3472.7334 EPtot = -19000.8696
+ BOND = 19.4620 ANGLE = 27.0432 DIHED = 18.9617
+ 1-4 NB = 15.4603 1-4 EEL = -663.3542 VDWAALS = 2744.6254
+ EELEC = -21163.0679 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.5090
+ Density = 0.9873
+ DV/DL = -58.0445
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 290.26 PRESS = 0.0
+ Etot = -15661.7368 EKtot = 3444.0508 EPtot = -19105.7876
+ BOND = 31.2490 ANGLE = 26.5458 DIHED = 23.3620
+ 1-4 NB = 18.2340 1-4 EEL = -662.2021 VDWAALS = 2888.8716
+ EELEC = -21431.8478 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59622.8139
+ Density = 0.9950
+ DV/DL = -56.5351
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 290.26 PRESS = 0.0
+ Etot = -15661.7368 EKtot = 3444.0508 EPtot = -19105.7876
+ BOND = 31.2490 ANGLE = 26.5458 DIHED = 23.3620
+ 1-4 NB = 18.2340 1-4 EEL = -662.2021 VDWAALS = 2888.8716
+ EELEC = -21431.8478 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59622.8139
+ Density = 0.9950
+ DV/DL = -56.5351
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 298.12 PRESS = 0.0
+ Etot = -15708.2371 EKtot = 3537.3403 EPtot = -19245.5775
+ BOND = 24.0986 ANGLE = 27.8056 DIHED = 21.5671
+ 1-4 NB = 15.6759 1-4 EEL = -667.1075 VDWAALS = 2951.4466
+ EELEC = -21619.0639 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59365.6739
+ Density = 0.9993
+ DV/DL = -58.7341
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 298.12 PRESS = 0.0
+ Etot = -15708.2371 EKtot = 3537.3403 EPtot = -19245.5775
+ BOND = 24.0986 ANGLE = 27.8056 DIHED = 21.5671
+ 1-4 NB = 15.6759 1-4 EEL = -667.1075 VDWAALS = 2951.4466
+ EELEC = -21619.0639 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59365.6739
+ Density = 0.9993
+ DV/DL = -58.7341
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 293.92 PRESS = 0.0
+ Etot = -15623.9580 EKtot = 3487.4692 EPtot = -19111.4272
+ BOND = 15.8604 ANGLE = 22.8677 DIHED = 17.1927
+ 1-4 NB = 16.3844 1-4 EEL = -662.6268 VDWAALS = 2835.2383
+ EELEC = -21356.3441 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59335.2528
+ Density = 0.9998
+ DV/DL = -62.2763
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 293.92 PRESS = 0.0
+ Etot = -15623.9580 EKtot = 3487.4692 EPtot = -19111.4272
+ BOND = 15.8604 ANGLE = 22.8677 DIHED = 17.1927
+ 1-4 NB = 16.3844 1-4 EEL = -662.6268 VDWAALS = 2835.2383
+ EELEC = -21356.3441 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59335.2528
+ Density = 0.9998
+ DV/DL = -62.2763
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 300.08 PRESS = 0.0
+ Etot = -15500.6410 EKtot = 3560.5706 EPtot = -19061.2116
+ BOND = 27.1940 ANGLE = 22.2731 DIHED = 23.9414
+ 1-4 NB = 14.1087 1-4 EEL = -664.5899 VDWAALS = 2722.7011
+ EELEC = -21206.8400 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59130.7200
+ Density = 1.0033
+ DV/DL = -68.3915
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 300.08 PRESS = 0.0
+ Etot = -15500.6410 EKtot = 3560.5706 EPtot = -19061.2116
+ BOND = 27.1940 ANGLE = 22.2731 DIHED = 23.9414
+ 1-4 NB = 14.1087 1-4 EEL = -664.5899 VDWAALS = 2722.7011
+ EELEC = -21206.8400 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59130.7200
+ Density = 1.0033
+ DV/DL = -68.3915
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 299.36 PRESS = 0.0
+ Etot = -15529.1306 EKtot = 3552.0344 EPtot = -19081.1651
+ BOND = 29.0407 ANGLE = 29.0256 DIHED = 20.3278
+ 1-4 NB = 16.1303 1-4 EEL = -661.9637 VDWAALS = 2759.2225
+ EELEC = -21272.9483 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59818.9080
+ Density = 0.9917
+ DV/DL = -60.6387
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 299.36 PRESS = 0.0
+ Etot = -15529.1306 EKtot = 3552.0344 EPtot = -19081.1651
+ BOND = 29.0407 ANGLE = 29.0256 DIHED = 20.3278
+ 1-4 NB = 16.1303 1-4 EEL = -661.9637 VDWAALS = 2759.2225
+ EELEC = -21272.9483 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59818.9080
+ Density = 0.9917
+ DV/DL = -60.6387
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 291.78 PRESS = 0.0
+ Etot = -15564.7875 EKtot = 3462.1292 EPtot = -19026.9167
+ BOND = 27.3141 ANGLE = 20.3431 DIHED = 20.6361
+ 1-4 NB = 13.7887 1-4 EEL = -664.2470 VDWAALS = 2844.3433
+ EELEC = -21289.0950 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59368.2551
+ Density = 0.9992
+ DV/DL = -57.0071
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 291.78 PRESS = 0.0
+ Etot = -15564.7875 EKtot = 3462.1292 EPtot = -19026.9167
+ BOND = 27.3141 ANGLE = 20.3431 DIHED = 20.6361
+ 1-4 NB = 13.7887 1-4 EEL = -664.2470 VDWAALS = 2844.3433
+ EELEC = -21289.0950 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59368.2551
+ Density = 0.9992
+ DV/DL = -57.0071
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 294.11 PRESS = 0.0
+ Etot = -15490.1328 EKtot = 3489.7107 EPtot = -18979.8435
+ BOND = 22.1044 ANGLE = 23.2097 DIHED = 15.1766
+ 1-4 NB = 16.0673 1-4 EEL = -661.6122 VDWAALS = 2928.9426
+ EELEC = -21323.7319 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59627.2511
+ Density = 0.9949
+ DV/DL = -61.7593
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 294.11 PRESS = 0.0
+ Etot = -15490.1328 EKtot = 3489.7107 EPtot = -18979.8435
+ BOND = 22.1044 ANGLE = 23.2097 DIHED = 15.1766
+ 1-4 NB = 16.0673 1-4 EEL = -661.6122 VDWAALS = 2928.9426
+ EELEC = -21323.7319 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59627.2511
+ Density = 0.9949
+ DV/DL = -61.7593
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.03261
+
+| TI region 1
+
+
+ NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 300.89 PRESS = 0.0
+ Etot = -15598.6841 EKtot = 3570.2217 EPtot = -19168.9058
+ BOND = 21.7185 ANGLE = 19.4147 DIHED = 22.7031
+ 1-4 NB = 17.9900 1-4 EEL = -664.3074 VDWAALS = 2830.7355
+ EELEC = -21417.1601 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59512.3738
+ Density = 0.9968
+ DV/DL = -65.5307
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 300.89 PRESS = 0.0
+ Etot = -15598.6841 EKtot = 3570.2217 EPtot = -19168.9058
+ BOND = 21.7185 ANGLE = 19.4147 DIHED = 22.7031
+ 1-4 NB = 17.9900 1-4 EEL = -664.3074 VDWAALS = 2830.7355
+ EELEC = -21417.1601 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59512.3738
+ Density = 0.9968
+ DV/DL = -65.5307
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 291.20 PRESS = 0.0
+ Etot = -15580.1945 EKtot = 3455.2505 EPtot = -19035.4449
+ BOND = 18.6534 ANGLE = 31.1130 DIHED = 17.9493
+ 1-4 NB = 16.9978 1-4 EEL = -664.3353 VDWAALS = 2769.9687
+ EELEC = -21225.7918 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.9889
+ Density = 0.9913
+ DV/DL = -63.8151
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 291.20 PRESS = 0.0
+ Etot = -15580.1945 EKtot = 3455.2505 EPtot = -19035.4449
+ BOND = 18.6534 ANGLE = 31.1130 DIHED = 17.9493
+ 1-4 NB = 16.9978 1-4 EEL = -664.3353 VDWAALS = 2769.9687
+ EELEC = -21225.7918 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.9889
+ Density = 0.9913
+ DV/DL = -63.8151
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 295.96 PRESS = 0.0
+ Etot = -15489.6389 EKtot = 3511.7126 EPtot = -19001.3515
+ BOND = 24.6961 ANGLE = 23.2829 DIHED = 19.1703
+ 1-4 NB = 17.8490 1-4 EEL = -664.9060 VDWAALS = 2740.5414
+ EELEC = -21161.9854 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.1623
+ Density = 0.9925
+ DV/DL = -55.9011
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 295.96 PRESS = 0.0
+ Etot = -15489.6389 EKtot = 3511.7126 EPtot = -19001.3515
+ BOND = 24.6961 ANGLE = 23.2829 DIHED = 19.1703
+ 1-4 NB = 17.8490 1-4 EEL = -664.9060 VDWAALS = 2740.5414
+ EELEC = -21161.9854 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.1623
+ Density = 0.9925
+ DV/DL = -55.9011
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 298.00 PRESS = 0.0
+ Etot = -15529.6863 EKtot = 3535.9233 EPtot = -19065.6096
+ BOND = 19.1964 ANGLE = 20.4303 DIHED = 17.9725
+ 1-4 NB = 15.6814 1-4 EEL = -664.0120 VDWAALS = 2713.7157
+ EELEC = -21188.5940 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.8512
+ Density = 0.9841
+ DV/DL = -63.0342
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 298.00 PRESS = 0.0
+ Etot = -15529.6863 EKtot = 3535.9233 EPtot = -19065.6096
+ BOND = 19.1964 ANGLE = 20.4303 DIHED = 17.9725
+ 1-4 NB = 15.6814 1-4 EEL = -664.0120 VDWAALS = 2713.7157
+ EELEC = -21188.5940 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.8512
+ Density = 0.9841
+ DV/DL = -63.0342
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 292.51 PRESS = 0.0
+ Etot = -15567.0768 EKtot = 3470.7600 EPtot = -19037.8368
+ BOND = 21.9135 ANGLE = 24.4516 DIHED = 21.6542
+ 1-4 NB = 18.8874 1-4 EEL = -664.1952 VDWAALS = 2788.6075
+ EELEC = -21249.1558 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.0085
+ Density = 0.9887
+ DV/DL = -52.7887
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 292.51 PRESS = 0.0
+ Etot = -15567.0768 EKtot = 3470.7600 EPtot = -19037.8368
+ BOND = 21.9135 ANGLE = 24.4516 DIHED = 21.6542
+ 1-4 NB = 18.8874 1-4 EEL = -664.1952 VDWAALS = 2788.6075
+ EELEC = -21249.1558 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.0085
+ Density = 0.9887
+ DV/DL = -52.7887
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 295.52 PRESS = 0.0
+ Etot = -15569.1812 EKtot = 3506.5242 EPtot = -19075.7054
+ BOND = 26.4574 ANGLE = 23.1865 DIHED = 28.8435
+ 1-4 NB = 15.0235 1-4 EEL = -670.9254 VDWAALS = 2767.7895
+ EELEC = -21266.0803 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60373.0411
+ Density = 0.9826
+ DV/DL = -56.3284
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 295.52 PRESS = 0.0
+ Etot = -15569.1817 EKtot = 3506.5237 EPtot = -19075.7054
+ BOND = 26.4574 ANGLE = 23.1865 DIHED = 28.8435
+ 1-4 NB = 15.0235 1-4 EEL = -670.9254 VDWAALS = 2767.7895
+ EELEC = -21266.0803 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60373.0411
+ Density = 0.9826
+ DV/DL = -56.3284
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 290.20 PRESS = 0.0
+ Etot = -15562.6645 EKtot = 3443.3691 EPtot = -19006.0337
+ BOND = 25.1381 ANGLE = 27.2250 DIHED = 18.0862
+ 1-4 NB = 14.9514 1-4 EEL = -665.8110 VDWAALS = 2692.2909
+ EELEC = -21117.9143 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60715.3541
+ Density = 0.9771
+ DV/DL = -62.6978
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 290.20 PRESS = 0.0
+ Etot = -15562.6645 EKtot = 3443.3691 EPtot = -19006.0337
+ BOND = 25.1381 ANGLE = 27.2250 DIHED = 18.0862
+ 1-4 NB = 14.9514 1-4 EEL = -665.8110 VDWAALS = 2692.2909
+ EELEC = -21117.9143 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60715.3541
+ Density = 0.9771
+ DV/DL = -62.6978
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 295.61 PRESS = 0.0
+ Etot = -15311.7187 EKtot = 3507.6240 EPtot = -18819.3428
+ BOND = 22.0932 ANGLE = 26.0539 DIHED = 22.4508
+ 1-4 NB = 16.8726 1-4 EEL = -662.7011 VDWAALS = 2704.7109
+ EELEC = -20948.8230 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60597.2694
+ Density = 0.9790
+ DV/DL = -56.4851
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 295.61 PRESS = 0.0
+ Etot = -15311.7187 EKtot = 3507.6240 EPtot = -18819.3428
+ BOND = 22.0932 ANGLE = 26.0539 DIHED = 22.4508
+ 1-4 NB = 16.8726 1-4 EEL = -662.7011 VDWAALS = 2704.7109
+ EELEC = -20948.8230 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60597.2694
+ Density = 0.9790
+ DV/DL = -56.4851
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 301.33 PRESS = 0.0
+ Etot = -15514.1719 EKtot = 3575.3879 EPtot = -19089.5599
+ BOND = 25.7858 ANGLE = 28.2844 DIHED = 20.4717
+ 1-4 NB = 15.6825 1-4 EEL = -667.5181 VDWAALS = 2763.6887
+ EELEC = -21275.9548 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59994.4603
+ Density = 0.9888
+ DV/DL = -57.6007
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 301.33 PRESS = 0.0
+ Etot = -15514.1719 EKtot = 3575.3879 EPtot = -19089.5599
+ BOND = 25.7858 ANGLE = 28.2844 DIHED = 20.4717
+ 1-4 NB = 15.6825 1-4 EEL = -667.5181 VDWAALS = 2763.6887
+ EELEC = -21275.9548 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59994.4603
+ Density = 0.9888
+ DV/DL = -57.6007
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 298.12 PRESS = 0.0
+ Etot = -15535.8414 EKtot = 3537.3340 EPtot = -19073.1754
+ BOND = 16.9950 ANGLE = 24.6937 DIHED = 22.3980
+ 1-4 NB = 16.4836 1-4 EEL = -668.2613 VDWAALS = 2783.3028
+ EELEC = -21268.7872 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.0432
+ Density = 0.9883
+ DV/DL = -57.1847
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 298.12 PRESS = 0.0
+ Etot = -15535.8414 EKtot = 3537.3340 EPtot = -19073.1754
+ BOND = 16.9950 ANGLE = 24.6937 DIHED = 22.3980
+ 1-4 NB = 16.4836 1-4 EEL = -668.2613 VDWAALS = 2783.3028
+ EELEC = -21268.7872 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.0432
+ Density = 0.9883
+ DV/DL = -57.1847
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.17825
+
+| TI region 1
+
+
+ NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 300.45 PRESS = 0.0
+ Etot = -15477.3493 EKtot = 3564.9639 EPtot = -19042.3132
+ BOND = 17.4206 ANGLE = 27.2813 DIHED = 17.4238
+ 1-4 NB = 14.2285 1-4 EEL = -662.9280 VDWAALS = 2806.5131
+ EELEC = -21262.2525 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60279.6457
+ Density = 0.9841
+ DV/DL = -58.0727
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 300.45 PRESS = 0.0
+ Etot = -15477.3493 EKtot = 3564.9639 EPtot = -19042.3132
+ BOND = 17.4206 ANGLE = 27.2813 DIHED = 17.4238
+ 1-4 NB = 14.2285 1-4 EEL = -662.9280 VDWAALS = 2806.5131
+ EELEC = -21262.2525 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60279.6457
+ Density = 0.9841
+ DV/DL = -58.0727
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 298.85 PRESS = 0.0
+ Etot = -15426.3127 EKtot = 3546.0015 EPtot = -18972.3142
+ BOND = 19.2200 ANGLE = 26.4194 DIHED = 20.5854
+ 1-4 NB = 13.0100 1-4 EEL = -666.0104 VDWAALS = 2727.7267
+ EELEC = -21113.2654 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60151.7786
+ Density = 0.9862
+ DV/DL = -58.0188
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 298.85 PRESS = 0.0
+ Etot = -15426.3127 EKtot = 3546.0015 EPtot = -18972.3142
+ BOND = 19.2200 ANGLE = 26.4194 DIHED = 20.5854
+ 1-4 NB = 13.0100 1-4 EEL = -666.0104 VDWAALS = 2727.7267
+ EELEC = -21113.2654 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60151.7786
+ Density = 0.9862
+ DV/DL = -58.0188
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 302.22 PRESS = 0.0
+ Etot = -15484.6434 EKtot = 3585.9790 EPtot = -19070.6224
+ BOND = 26.2236 ANGLE = 23.8200 DIHED = 16.1052
+ 1-4 NB = 14.6657 1-4 EEL = -665.5222 VDWAALS = 2835.1943
+ EELEC = -21321.1090 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.3159
+ Density = 0.9891
+ DV/DL = -56.6841
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 302.22 PRESS = 0.0
+ Etot = -15484.6434 EKtot = 3585.9790 EPtot = -19070.6224
+ BOND = 26.2236 ANGLE = 23.8200 DIHED = 16.1052
+ 1-4 NB = 14.6657 1-4 EEL = -665.5222 VDWAALS = 2835.1943
+ EELEC = -21321.1090 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.3159
+ Density = 0.9891
+ DV/DL = -56.6841
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 298.01 PRESS = 0.0
+ Etot = -15594.6912 EKtot = 3536.0657 EPtot = -19130.7569
+ BOND = 16.3425 ANGLE = 24.1682 DIHED = 24.3765
+ 1-4 NB = 15.2307 1-4 EEL = -664.3300 VDWAALS = 2774.6435
+ EELEC = -21321.1882 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59771.3322
+ Density = 0.9925
+ DV/DL = -55.3334
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 298.01 PRESS = 0.0
+ Etot = -15594.6912 EKtot = 3536.0657 EPtot = -19130.7569
+ BOND = 16.3425 ANGLE = 24.1682 DIHED = 24.3765
+ 1-4 NB = 15.2307 1-4 EEL = -664.3300 VDWAALS = 2774.6435
+ EELEC = -21321.1882 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59771.3322
+ Density = 0.9925
+ DV/DL = -55.3334
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 299.09 PRESS = 0.0
+ Etot = -15527.4676 EKtot = 3548.8525 EPtot = -19076.3201
+ BOND = 21.0332 ANGLE = 29.4476 DIHED = 24.2979
+ 1-4 NB = 16.7533 1-4 EEL = -667.4017 VDWAALS = 2886.7036
+ EELEC = -21387.1540 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59372.7411
+ Density = 0.9992
+ DV/DL = -54.9665
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 299.09 PRESS = 0.0
+ Etot = -15527.4676 EKtot = 3548.8525 EPtot = -19076.3201
+ BOND = 21.0332 ANGLE = 29.4476 DIHED = 24.2979
+ 1-4 NB = 16.7533 1-4 EEL = -667.4017 VDWAALS = 2886.7036
+ EELEC = -21387.1540 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59372.7411
+ Density = 0.9992
+ DV/DL = -54.9665
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 300.57 PRESS = 0.0
+ Etot = -15400.8823 EKtot = 3566.3730 EPtot = -18967.2553
+ BOND = 19.7883 ANGLE = 21.4268 DIHED = 22.7732
+ 1-4 NB = 13.5517 1-4 EEL = -663.2391 VDWAALS = 2860.7270
+ EELEC = -21242.2833 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59438.8366
+ Density = 0.9981
+ DV/DL = -54.8379
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 300.57 PRESS = 0.0
+ Etot = -15400.8823 EKtot = 3566.3730 EPtot = -18967.2553
+ BOND = 19.7883 ANGLE = 21.4268 DIHED = 22.7732
+ 1-4 NB = 13.5517 1-4 EEL = -663.2391 VDWAALS = 2860.7270
+ EELEC = -21242.2833 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59438.8366
+ Density = 0.9981
+ DV/DL = -54.8379
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 299.21 PRESS = 0.0
+ Etot = -15580.0340 EKtot = 3550.2886 EPtot = -19130.3226
+ BOND = 25.5673 ANGLE = 16.0683 DIHED = 23.7497
+ 1-4 NB = 18.2450 1-4 EEL = -676.0102 VDWAALS = 2921.9873
+ EELEC = -21459.9300 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59381.3446
+ Density = 0.9990
+ DV/DL = -58.1698
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 299.21 PRESS = 0.0
+ Etot = -15580.0340 EKtot = 3550.2886 EPtot = -19130.3226
+ BOND = 25.5673 ANGLE = 16.0683 DIHED = 23.7497
+ 1-4 NB = 18.2450 1-4 EEL = -676.0102 VDWAALS = 2921.9873
+ EELEC = -21459.9300 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59381.3446
+ Density = 0.9990
+ DV/DL = -58.1698
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 296.21 PRESS = 0.0
+ Etot = -15624.6719 EKtot = 3514.6628 EPtot = -19139.3347
+ BOND = 17.5803 ANGLE = 22.2029 DIHED = 15.9053
+ 1-4 NB = 17.9523 1-4 EEL = -668.1355 VDWAALS = 2848.7373
+ EELEC = -21393.5774 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.1951
+ Density = 0.9877
+ DV/DL = -56.4179
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 296.21 PRESS = 0.0
+ Etot = -15624.6719 EKtot = 3514.6628 EPtot = -19139.3347
+ BOND = 17.5803 ANGLE = 22.2029 DIHED = 15.9053
+ 1-4 NB = 17.9523 1-4 EEL = -668.1355 VDWAALS = 2848.7373
+ EELEC = -21393.5774 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.1951
+ Density = 0.9877
+ DV/DL = -56.4179
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 289.60 PRESS = 0.0
+ Etot = -15548.0935 EKtot = 3436.2461 EPtot = -18984.3396
+ BOND = 23.7592 ANGLE = 30.4190 DIHED = 15.5047
+ 1-4 NB = 13.0935 1-4 EEL = -655.3193 VDWAALS = 2707.4212
+ EELEC = -21119.2180 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60408.7884
+ Density = 0.9820
+ DV/DL = -61.5882
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 289.60 PRESS = 0.0
+ Etot = -15548.0935 EKtot = 3436.2461 EPtot = -18984.3396
+ BOND = 23.7592 ANGLE = 30.4190 DIHED = 15.5047
+ 1-4 NB = 13.0935 1-4 EEL = -655.3193 VDWAALS = 2707.4212
+ EELEC = -21119.2180 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60408.7884
+ Density = 0.9820
+ DV/DL = -61.5882
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 300.28 PRESS = 0.0
+ Etot = -15395.2103 EKtot = 3562.9277 EPtot = -18958.1381
+ BOND = 17.8409 ANGLE = 25.3424 DIHED = 26.1629
+ 1-4 NB = 16.8488 1-4 EEL = -665.1265 VDWAALS = 2719.0653
+ EELEC = -21098.2719 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60233.8364
+ Density = 0.9849
+ DV/DL = -60.4078
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 300.28 PRESS = 0.0
+ Etot = -15395.2103 EKtot = 3562.9277 EPtot = -18958.1381
+ BOND = 17.8409 ANGLE = 25.3424 DIHED = 26.1629
+ 1-4 NB = 16.8488 1-4 EEL = -665.1265 VDWAALS = 2719.0653
+ EELEC = -21098.2719 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60233.8364
+ Density = 0.9849
+ DV/DL = -60.4078
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.07485
+
+| TI region 1
+
+
+ NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 297.63 PRESS = 0.0
+ Etot = -15491.6955 EKtot = 3531.5679 EPtot = -19023.2634
+ BOND = 14.7469 ANGLE = 26.5612 DIHED = 21.4524
+ 1-4 NB = 18.5239 1-4 EEL = -664.1137 VDWAALS = 2780.1457
+ EELEC = -21220.5798 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.2265
+ Density = 0.9931
+ DV/DL = -57.3384
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 297.63 PRESS = 0.0
+ Etot = -15491.6955 EKtot = 3531.5679 EPtot = -19023.2634
+ BOND = 14.7469 ANGLE = 26.5612 DIHED = 21.4524
+ 1-4 NB = 18.5239 1-4 EEL = -664.1137 VDWAALS = 2780.1457
+ EELEC = -21220.5798 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.2265
+ Density = 0.9931
+ DV/DL = -57.3384
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 292.91 PRESS = 0.0
+ Etot = -15641.8552 EKtot = 3475.5610 EPtot = -19117.4163
+ BOND = 17.4452 ANGLE = 22.2334 DIHED = 15.6506
+ 1-4 NB = 14.5410 1-4 EEL = -654.1687 VDWAALS = 2782.5297
+ EELEC = -21315.6474 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.6066
+ Density = 0.9913
+ DV/DL = -67.4401
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 292.91 PRESS = 0.0
+ Etot = -15641.8552 EKtot = 3475.5610 EPtot = -19117.4163
+ BOND = 17.4452 ANGLE = 22.2334 DIHED = 15.6506
+ 1-4 NB = 14.5410 1-4 EEL = -654.1687 VDWAALS = 2782.5297
+ EELEC = -21315.6474 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.6066
+ Density = 0.9913
+ DV/DL = -67.4401
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 296.14 PRESS = 0.0
+ Etot = -15484.4000 EKtot = 3513.9075 EPtot = -18998.3075
+ BOND = 12.5714 ANGLE = 21.7605 DIHED = 27.7236
+ 1-4 NB = 18.0290 1-4 EEL = -670.5812 VDWAALS = 2785.1912
+ EELEC = -21193.0019 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60338.5426
+ Density = 0.9832
+ DV/DL = -59.8400
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 296.14 PRESS = 0.0
+ Etot = -15484.4000 EKtot = 3513.9075 EPtot = -18998.3075
+ BOND = 12.5714 ANGLE = 21.7605 DIHED = 27.7236
+ 1-4 NB = 18.0290 1-4 EEL = -670.5812 VDWAALS = 2785.1912
+ EELEC = -21193.0019 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60338.5426
+ Density = 0.9832
+ DV/DL = -59.8400
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 301.11 PRESS = 0.0
+ Etot = -15468.3269 EKtot = 3572.8638 EPtot = -19041.1906
+ BOND = 16.0453 ANGLE = 22.3557 DIHED = 22.3508
+ 1-4 NB = 16.1427 1-4 EEL = -661.7631 VDWAALS = 2757.8603
+ EELEC = -21214.1823 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.3520
+ Density = 0.9906
+ DV/DL = -57.1350
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 301.11 PRESS = 0.0
+ Etot = -15468.3269 EKtot = 3572.8638 EPtot = -19041.1906
+ BOND = 16.0453 ANGLE = 22.3557 DIHED = 22.3508
+ 1-4 NB = 16.1427 1-4 EEL = -661.7631 VDWAALS = 2757.8603
+ EELEC = -21214.1823 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.3520
+ Density = 0.9906
+ DV/DL = -57.1350
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 301.62 PRESS = 0.0
+ Etot = -15429.0253 EKtot = 3578.9353 EPtot = -19007.9606
+ BOND = 28.2650 ANGLE = 23.7663 DIHED = 19.7522
+ 1-4 NB = 15.2763 1-4 EEL = -663.9456 VDWAALS = 2739.4115
+ EELEC = -21170.4864 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60386.2140
+ Density = 0.9824
+ DV/DL = -56.2985
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 301.62 PRESS = 0.0
+ Etot = -15429.0253 EKtot = 3578.9353 EPtot = -19007.9606
+ BOND = 28.2650 ANGLE = 23.7663 DIHED = 19.7522
+ 1-4 NB = 15.2763 1-4 EEL = -663.9456 VDWAALS = 2739.4115
+ EELEC = -21170.4864 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60386.2140
+ Density = 0.9824
+ DV/DL = -56.2985
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 300.78 PRESS = 0.0
+ Etot = -15535.6385 EKtot = 3568.9390 EPtot = -19104.5774
+ BOND = 23.2256 ANGLE = 23.4659 DIHED = 23.7885
+ 1-4 NB = 16.4069 1-4 EEL = -671.2090 VDWAALS = 2842.5964
+ EELEC = -21362.8517 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.6261
+ Density = 0.9867
+ DV/DL = -54.4367
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 300.78 PRESS = 0.0
+ Etot = -15535.6385 EKtot = 3568.9390 EPtot = -19104.5774
+ BOND = 23.2256 ANGLE = 23.4659 DIHED = 23.7885
+ 1-4 NB = 16.4069 1-4 EEL = -671.2090 VDWAALS = 2842.5964
+ EELEC = -21362.8517 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.6261
+ Density = 0.9867
+ DV/DL = -54.4367
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 300.94 PRESS = 0.0
+ Etot = -15396.2960 EKtot = 3570.8518 EPtot = -18967.1478
+ BOND = 19.8391 ANGLE = 27.1444 DIHED = 21.1557
+ 1-4 NB = 14.7700 1-4 EEL = -664.0796 VDWAALS = 2794.4711
+ EELEC = -21180.4485 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.6261
+ Density = 0.9867
+ DV/DL = -52.8366
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 300.94 PRESS = 0.0
+ Etot = -15396.2960 EKtot = 3570.8518 EPtot = -18967.1478
+ BOND = 19.8391 ANGLE = 27.1444 DIHED = 21.1557
+ 1-4 NB = 14.7700 1-4 EEL = -664.0796 VDWAALS = 2794.4711
+ EELEC = -21180.4485 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.6261
+ Density = 0.9867
+ DV/DL = -52.8366
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 297.68 PRESS = 0.0
+ Etot = -15498.7980 EKtot = 3532.1709 EPtot = -19030.9689
+ BOND = 18.1081 ANGLE = 23.6759 DIHED = 20.9551
+ 1-4 NB = 14.7069 1-4 EEL = -666.5052 VDWAALS = 2894.9783
+ EELEC = -21336.8879 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.9832
+ Density = 0.9913
+ DV/DL = -61.2843
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 297.68 PRESS = 0.0
+ Etot = -15498.7980 EKtot = 3532.1709 EPtot = -19030.9689
+ BOND = 18.1081 ANGLE = 23.6759 DIHED = 20.9551
+ 1-4 NB = 14.7069 1-4 EEL = -666.5052 VDWAALS = 2894.9783
+ EELEC = -21336.8879 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.9832
+ Density = 0.9913
+ DV/DL = -61.2843
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 300.61 PRESS = 0.0
+ Etot = -15472.3856 EKtot = 3566.9326 EPtot = -19039.3182
+ BOND = 21.0354 ANGLE = 28.0602 DIHED = 23.0300
+ 1-4 NB = 14.1714 1-4 EEL = -661.6610 VDWAALS = 2765.4984
+ EELEC = -21229.4526 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.1744
+ Density = 0.9889
+ DV/DL = -57.7412
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 300.61 PRESS = 0.0
+ Etot = -15472.3856 EKtot = 3566.9326 EPtot = -19039.3182
+ BOND = 21.0354 ANGLE = 28.0602 DIHED = 23.0300
+ 1-4 NB = 14.1714 1-4 EEL = -661.6610 VDWAALS = 2765.4984
+ EELEC = -21229.4526 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.1744
+ Density = 0.9889
+ DV/DL = -57.7412
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 299.65 PRESS = 0.0
+ Etot = -15422.1482 EKtot = 3555.5276 EPtot = -18977.6758
+ BOND = 26.6732 ANGLE = 27.6132 DIHED = 23.0547
+ 1-4 NB = 15.8795 1-4 EEL = -664.7325 VDWAALS = 2798.2073
+ EELEC = -21204.3711 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.1744
+ Density = 0.9889
+ DV/DL = -60.6646
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 299.65 PRESS = 0.0
+ Etot = -15422.1482 EKtot = 3555.5276 EPtot = -18977.6758
+ BOND = 26.6732 ANGLE = 27.6132 DIHED = 23.0547
+ 1-4 NB = 15.8795 1-4 EEL = -664.7325 VDWAALS = 2798.2073
+ EELEC = -21204.3711 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.1744
+ Density = 0.9889
+ DV/DL = -60.6646
+ ------------------------------------------------------------------------------
+
+wrapping first mol.: 0.00000 0.00000 34.07937
+wrapping first mol.: 0.00000 0.00000 34.07937
+
+| TI region 1
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 300.83 PRESS = 0.0
+ Etot = -15395.2467 EKtot = 3569.5149 EPtot = -18964.7616
+ BOND = 21.3726 ANGLE = 25.9305 DIHED = 22.6309
+ 1-4 NB = 15.5093 1-4 EEL = -664.7591 VDWAALS = 2738.7819
+ EELEC = -21124.2275 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59757.9949
+ Density = 0.9927
+ DV/DL = -53.9034
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 300.83 PRESS = 0.0
+ Etot = -15395.2467 EKtot = 3569.5149 EPtot = -18964.7616
+ BOND = 21.3726 ANGLE = 25.9305 DIHED = 22.6309
+ 1-4 NB = 15.5093 1-4 EEL = -664.7591 VDWAALS = 2738.7819
+ EELEC = -21124.2275 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59757.9949
+ Density = 0.9927
+ DV/DL = -53.9034
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.46 PRESS = 0.0
+ Etot = -15523.9155 EKtot = 3529.4982 EPtot = -19053.4138
+ BOND = 21.0142 ANGLE = 24.2498 DIHED = 21.5485
+ 1-4 NB = 15.6363 1-4 EEL = -665.3669 VDWAALS = 2785.2954
+ EELEC = -21255.7911 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.6589
+ Density = 0.9900
+ DV/DL = -59.1093
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.93 PRESS = 0.0
+ Etot = 86.5865 EKtot = 46.6263 EPtot = 70.7522
+ BOND = 4.1307 ANGLE = 3.8543 DIHED = 3.5030
+ 1-4 NB = 1.4168 1-4 EEL = 4.3067 VDWAALS = 68.8074
+ EELEC = 114.8887 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 338.9119
+ Density = 0.0056
+ DV/DL = 3.8011
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.46 PRESS = 0.0
+ Etot = -15523.9155 EKtot = 3529.4982 EPtot = -19053.4138
+ BOND = 21.0142 ANGLE = 24.2498 DIHED = 21.5485
+ 1-4 NB = 15.6363 1-4 EEL = -665.3669 VDWAALS = 2785.2954
+ EELEC = -21255.7911 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59924.6589
+ Density = 0.9900
+ DV/DL = -59.1093
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.93 PRESS = 0.0
+ Etot = 86.5865 EKtot = 46.6263 EPtot = 70.7522
+ BOND = 4.1307 ANGLE = 3.8543 DIHED = 3.5030
+ 1-4 NB = 1.4168 1-4 EEL = 4.3067 VDWAALS = 68.8074
+ EELEC = 114.8887 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 338.9119
+ Density = 0.0056
+ DV/DL = 3.8011
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.93 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -58.5172
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -58.5172
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 500000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.43 PRESS = 0.0
+ Etot = -15519.5613 EKtot = 3529.1953 EPtot = -19048.7566
+ BOND = 21.4251 ANGLE = 24.0132 DIHED = 22.5422
+ 1-4 NB = 15.6789 1-4 EEL = -665.7174 VDWAALS = 2785.0070
+ EELEC = -21251.7056 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.8158
+ Density = 0.9881
+ DV/DL = -59.0440
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.87 PRESS = 0.0
+ Etot = 147.9937 EKtot = 57.7858 EPtot = 111.2933
+ BOND = 4.1610 ANGLE = 3.9349 DIHED = 3.8595
+ 1-4 NB = 1.4676 1-4 EEL = 4.3792 VDWAALS = 78.8514
+ EELEC = 167.7479 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 360.4632
+ Density = 0.0059
+ DV/DL = 3.7470
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 500000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.43 PRESS = 0.0
+ Etot = -15519.5613 EKtot = 3529.1953 EPtot = -19048.7566
+ BOND = 21.4251 ANGLE = 24.0132 DIHED = 22.5422
+ 1-4 NB = 15.6789 1-4 EEL = -665.7174 VDWAALS = 2785.0070
+ EELEC = -21251.7056 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.8158
+ Density = 0.9881
+ DV/DL = -59.0440
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.87 PRESS = 0.0
+ Etot = 147.9937 EKtot = 57.7858 EPtot = 111.2933
+ BOND = 4.1610 ANGLE = 3.9349 DIHED = 3.8595
+ 1-4 NB = 1.4676 1-4 EEL = 4.3792 VDWAALS = 78.8514
+ EELEC = 167.7479 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 360.4632
+ Density = 0.0059
+ DV/DL = 3.7470
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 500000 STEPS
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.87 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -58.4537
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -58.4537
+ ------------------------------------------------------------------------------
+
+| MC Barostat: 5000 volume changes attempted.
+| MC Barostat: 1943 changes successful ( 38.86%)
+ ------------------------------------------------------------------------------
+
+--------------------------------------------------------------------------------
+ 5. TIMINGS
+--------------------------------------------------------------------------------
+
+| NonSetup CPU Time in Major Routines:
+|
+| Routine Sec %
+| ------------------------------
+| Nonbond 241.47 77.93
+| Bond 0.00 0.00
+| Angle 0.00 0.00
+| Dihedral 0.00 0.00
+| Shake 6.42 2.07
+| RunMD 58.05 18.73
+| Other 3.91 1.26
+| ------------------------------
+| Total 309.85
+
+| PME Nonbond Pairlist CPU Time:
+|
+| Routine Sec %
+| ---------------------------------
+| Set Up Cit 0.00 0.00
+| Build List 0.00 0.00
+| ---------------------------------
+| Total 0.00 0.00
+
+| PME Direct Force CPU Time:
+|
+| Routine Sec %
+| ---------------------------------
+| NonBonded Calc 0.00 0.00
+| Exclude Masked 0.00 0.00
+| Other 0.42 0.14
+| ---------------------------------
+| Total 0.42 0.14
+
+| PME Reciprocal Force CPU Time:
+|
+| Routine Sec %
+| ---------------------------------
+| 1D bspline 0.00 0.00
+| Grid Charges 0.00 0.00
+| Scalar Sum 0.00 0.00
+| Gradient Sum 0.00 0.00
+| FFT 0.00 0.00
+| ---------------------------------
+| Total 0.00 0.00
+
+| Final Performance Info:
+| -----------------------------------------------------
+| Average timings for last 17000 steps:
+| Elapsed(s) = 10.62 Per Step(ms) = 0.62
+| ns/day = 276.63 seconds/ns = 312.33
+|
+| Average timings for all steps:
+| Elapsed(s) = 311.14 Per Step(ms) = 0.62
+| ns/day = 277.69 seconds/ns = 311.14
+| -----------------------------------------------------
+
+| Setup CPU time: 1.24 seconds
+| NonSetup CPU time: 309.85 seconds
+| Total CPU time: 311.08 seconds 0.09 hours
+
+| Setup wall time: 1 seconds
+| NonSetup wall time: 311 seconds
+| Total wall time: 312 seconds 0.09 hours
diff --git a/src/alchemtest/amber/simplesolvated/charge/0.75/ti-0.75.out b/src/alchemtest/amber/simplesolvated/charge/0.75/ti-0.75.out
new file mode 100644
index 0000000..fddaef0
--- /dev/null
+++ b/src/alchemtest/amber/simplesolvated/charge/0.75/ti-0.75.out
@@ -0,0 +1,15252 @@
+
+ -------------------------------------------------------
+ Amber 16 PMEMD 2016
+ -------------------------------------------------------
+
+| PMEMD implementation of SANDER, Release 16
+
+| Run on 09/25/2017 at 15:28:05
+
+| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda
+| Working directory: /free_energy/17124-1~18637-1/solvated/charge/0.75
+| Hostname: stxcompute007
+
+ [-O]verwriting output
+
+File Assignments:
+| MDIN: ti.in
+| MDOUT: ti-0.75.out
+| INPCRD: heat-0.75.rst7
+| PARM: ti.parm7
+| RESTRT: ti-0.75.rst7
+| REFC: heat-0.75.rst7
+| MDVEL: mdvel
+| MDEN: ti-0.75.en
+| MDCRD: ti-0.75.nc
+| MDINFO: ti-0.75.info
+| MDFRC: mdfrc
+
+
+ Here is the input file:
+
+TI/FEP, NpT, charge transformation
+ &cntrl
+ ! please adjust namelist parameters to your needs!
+
+ ! parameters for general MD
+ imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002,
+ ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1,
+ ntb = 2,
+ ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0,
+ ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000,
+ ioutfm = 1, iwrap = 1, ntxo = 2,
+
+ ! parameters for alchemical free energy simulation
+ ntc = 2, ntf = 1,
+ noshakemask = ':1,2',
+
+ icfe = 1, ifsc = 0, clambda = 0.75, scalpha = 0.5, scbeta = 12.0,
+ ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0,
+ bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool
+
+ timask1=':1', timask2=':2',
+scmask1='',
+scmask2='',
+ crgmask = '',
+ /
+ &ewald
+ /
+
+
+Note: ig = -1. Setting random seed to 151794 based on wallclock time in
+ microseconds.
+| irandom = 1, using AMBER's internal random number generator (default).
+
+|--------------------- INFORMATION ----------------------
+| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
+| Version 16.0.0
+|
+| 02/25/2016
+|
+| Implementation by:
+| Ross C. Walker (SDSC)
+| Scott Le Grand (nVIDIA)
+|
+| Precision model in use:
+| [SPFP] - Single Precision Forces, 64-bit Fixed Point
+| Accumulation. (Default)
+|
+|--------------------------------------------------------
+
+|----------------- CITATION INFORMATION -----------------
+|
+| When publishing work that utilized the CUDA version
+| of AMBER, please cite the following in addition to
+| the regular AMBER citations:
+|
+| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan
+| Poole; Scott Le Grand; Ross C. Walker "Routine
+| microsecond molecular dynamics simulations with
+| AMBER - Part II: Particle Mesh Ewald", J. Chem.
+| Theory Comput., 2013, 9 (9), pp3878-3888,
+| DOI: 10.1021/ct400314y.
+|
+| - Andreas W. Goetz; Mark J. Williamson; Dong Xu;
+| Duncan Poole; Scott Le Grand; Ross C. Walker
+| "Routine microsecond molecular dynamics simulations
+| with AMBER - Part I: Generalized Born", J. Chem.
+| Theory Comput., 2012, 8 (5), pp1542-1555.
+|
+| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker
+| "SPFP: Speed without compromise - a mixed precision
+| model for GPU accelerated molecular dynamics
+| simulations.", Comp. Phys. Comm., 2013, 184
+| pp374-380, DOI: 10.1016/j.cpc.2012.09.022
+|
+|--------------------------------------------------------
+
+|------------------- GPU DEVICE INFO --------------------
+|
+| CUDA_VISIBLE_DEVICES: 0
+| CUDA Capable Devices Detected: 1
+| CUDA Device ID in use: 0
+| CUDA Device Name: GeForce GTX 1080 Ti
+| CUDA Device Global Mem Size: 11172 MB
+| CUDA Device Num Multiprocessors: 28
+| CUDA Device Core Freq: 1.58 GHz
+|
+|--------------------------------------------------------
+
+
+| Conditional Compilation Defines Used:
+| PUBFFT
+| BINTRAJ
+| CUDA
+| EMIL
+
+| Largest sphere to fit in unit cell has radius = 17.062
+
+| New format PARM file being parsed.
+| Version = 1.000 Date = 09/25/17 Time = 14:56:00
+
+| Note: 1-4 EEL scale factors are being read from the topology file.
+
+| Note: 1-4 VDW scale factors are being read from the topology file.
+| Duplicated 0 dihedrals
+
+| Duplicated 0 dihedrals
+
+--------------------------------------------------------------------------------
+ 1. RESOURCE USE:
+--------------------------------------------------------------------------------
+
+ getting box info from netcdf restart file
+ NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62
+ NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130
+ NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962
+ NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20
+ NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1
+ IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0
+ NCOPY = 0
+
+| Coordinate Index Table dimensions: 9 9 7
+| Direct force subcell size = 4.5418 4.7790 4.8749
+
+ BOX TYPE: RECTILINEAR
+
+--------------------------------------------------------------------------------
+ 2. CONTROL DATA FOR THE RUN
+--------------------------------------------------------------------------------
+
+INT
+
+General flags:
+ imin = 0, nmropt = 0
+
+Nature and format of input:
+ ntx = 5, irest = 1, ntrx = 1
+
+Nature and format of output:
+ ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000
+ iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000
+ ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
+
+Potential function:
+ ntf = 1, ntb = 2, igb = 0, nsnb = 25
+ ipol = 0, gbsa = 0, iesp = 0
+ dielc = 1.00000, cut = 8.00000, intdiel = 1.00000
+
+Frozen or restrained atoms:
+ ibelly = 0, ntr = 0
+
+Molecular dynamics:
+ nstlim = 500000, nscm = 1000, nrespa = 1
+ t = 0.00000, dt = 0.00200, vlimit = -1.00000
+
+Langevin dynamics temperature regulation:
+ ig = 151794
+ temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000
+
+Pressure regulation:
+ ntp = 1
+ pres0 = 1.01325, comp = 44.60000, taup = 2.00000
+ Monte-Carlo Barostat:
+ mcbarint = 100
+
+SHAKE:
+ ntc = 2, jfastw = 0
+ tol = 0.00001
+
+Free energy options:
+ icfe = 1, ifsc = 0, klambda = 1
+ clambda = 0.7500, scalpha = 0.5000, scbeta = 12.0000
+ sceeorder = 2
+ dynlmb = 0.0000 logdvdl = 0
+
+| Intermolecular bonds treatment:
+| no_intermolecular_bonds = 1
+
+| Energy averages sample interval:
+| ene_avg_sampling = 1
+
+Ewald parameters:
+ verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
+ vdwmeth = 1, eedmeth = 1, netfrc = 1
+ Box X = 40.877 Box Y = 43.011 Box Z = 34.124
+ Alpha = 90.000 Beta = 90.000 Gamma = 90.000
+ NFFT1 = 48 NFFT2 = 48 NFFT3 = 36
+ Cutoff= 8.000 Tol =0.100E-04
+ Ewald Coefficient = 0.34864
+ Interpolation order = 4
+ TI Mask 1 :1; matches 53 atoms
+ TI Mask 2 :2; matches 53 atoms
+ TI region 1: 5933 atoms
+ TI region 2: 5933 atoms
+ Checking for mismatched coordinates.
+ Noshake mask :1,2; matches 106 atoms.
+| MONTE CARLO BAROSTAT IMPORTANT NOTE:
+| The Monte-Carlo barostat does not require the virial to adjust the system volume.
+| Since it is an expensive calculation, it is skipped for efficiency. A side-effect
+| is that the reported pressure is always 0 because it is not calculated.
+
+--------------------------------------------------------------------------------
+ 3. ATOMIC COORDINATES AND VELOCITIES
+--------------------------------------------------------------------------------
+
+INT
+ begin time read from input coords = 20.000 ps
+
+
+ Number of triangulated 3-point waters found: 1960
+ Removing shake constraints from C30 INT 1 -- H52 INT 1
+ Removing shake constraints from C30 INT 1 -- H53 INT 1
+ Removing shake constraints from C30 INT 1 -- H51 INT 1
+ Removing shake constraints from C26 INT 1 -- H47 INT 1
+ Removing shake constraints from C26 INT 1 -- H48 INT 1
+ Removing shake constraints from C26 INT 1 -- H49 INT 1
+ Removing shake constraints from C24 INT 1 -- H46 INT 1
+ Removing shake constraints from N27 INT 1 -- H50 INT 1
+ Removing shake constraints from C21 INT 1 -- H45 INT 1
+ Removing shake constraints from C20 INT 1 -- H42 INT 1
+ Removing shake constraints from C20 INT 1 -- H43 INT 1
+ Removing shake constraints from C20 INT 1 -- H44 INT 1
+ Removing shake constraints from C16 INT 1 -- H40 INT 1
+ Removing shake constraints from C16 INT 1 -- H41 INT 1
+ Removing shake constraints from N13 INT 1 -- H39 INT 1
+ Removing shake constraints from N9 INT 1 -- H38 INT 1
+ Removing shake constraints from N9 INT 1 -- H37 INT 1
+ Removing shake constraints from C7 INT 1 -- H36 INT 1
+ Removing shake constraints from C2 INT 1 -- H34 INT 1
+ Removing shake constraints from C2 INT 1 -- H35 INT 1
+ Removing shake constraints from C1 INT 1 -- H31 INT 1
+ Removing shake constraints from C1 INT 1 -- H32 INT 1
+ Removing shake constraints from C1 INT 1 -- H33 INT 1
+ Removing shake constraints from C30 L1 2 -- H52 L1 2
+ Removing shake constraints from C30 L1 2 -- H53 L1 2
+ Removing shake constraints from C30 L1 2 -- H51 L1 2
+ Removing shake constraints from C26 L1 2 -- H47 L1 2
+ Removing shake constraints from C26 L1 2 -- H48 L1 2
+ Removing shake constraints from C26 L1 2 -- H49 L1 2
+ Removing shake constraints from C24 L1 2 -- H46 L1 2
+ Removing shake constraints from N27 L1 2 -- H50 L1 2
+ Removing shake constraints from C21 L1 2 -- H45 L1 2
+ Removing shake constraints from C20 L1 2 -- H42 L1 2
+ Removing shake constraints from C20 L1 2 -- H43 L1 2
+ Removing shake constraints from C20 L1 2 -- H44 L1 2
+ Removing shake constraints from C16 L1 2 -- H40 L1 2
+ Removing shake constraints from C16 L1 2 -- H41 L1 2
+ Removing shake constraints from N13 L1 2 -- H39 L1 2
+ Removing shake constraints from N9 L1 2 -- H38 L1 2
+ Removing shake constraints from N9 L1 2 -- H37 L1 2
+ Removing shake constraints from C7 L1 2 -- H36 L1 2
+ Removing shake constraints from C2 L1 2 -- H34 L1 2
+ Removing shake constraints from C2 L1 2 -- H35 L1 2
+ Removing shake constraints from C1 L1 2 -- H31 L1 2
+ Removing shake constraints from C1 L1 2 -- H32 L1 2
+ Removing shake constraints from C1 L1 2 -- H33 L1 2
+ Number of shake restraints removed: 46
+
+ Sum of charges for TI region 1 = 0.00001100
+ Forcing neutrality...
+
+
+ Sum of charges for TI region 2 = -0.00001000
+ Forcing neutrality...
+
+| Dynamic Memory, Types Used:
+| Reals 428736
+| Integers 234688
+
+| Nonbonded Pairs Initial Allocation: 999811
+
+| GPU memory information (estimate):
+| KB of GPU memory in use: 34113
+| KB of CPU memory in use: 8001
+
+--------------------------------------------------------------------------------
+ 4. RESULTS
+--------------------------------------------------------------------------------
+
+ ---------------------------------------------------
+ APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
+ using 5000.0 points per unit in tabled values
+ TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
+| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
+| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960
+ ---------------------------------------------------
+|---------------------------------------------------
+| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
+| with 50.0 points per unit in tabled values
+| Relative Error Limit not exceeded for r .gt. 2.47
+| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
+| with 50.0 points per unit in tabled values
+| Relative Error Limit not exceeded for r .gt. 2.89
+|---------------------------------------------------
+
+| TI region 1
+
+
+ NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.96 PRESS = 0.0
+ Etot = -16289.5235 EKtot = 3357.5037 EPtot = -19647.0272
+ BOND = 18.7967 ANGLE = 21.5398 DIHED = 21.0265
+ 1-4 NB = 13.1460 1-4 EEL = -671.8584 VDWAALS = 3003.1060
+ EELEC = -22052.7837 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.6579
+ Density = 0.9857
+ DV/DL = -69.3979
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 282.96 PRESS = 0.0
+ Etot = -16289.5235 EKtot = 3357.5037 EPtot = -19647.0272
+ BOND = 18.7967 ANGLE = 21.5398 DIHED = 21.0265
+ 1-4 NB = 13.1460 1-4 EEL = -671.8584 VDWAALS = 3003.1060
+ EELEC = -22052.7837 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60185.6579
+ Density = 0.9857
+ DV/DL = -69.3979
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 287.69 PRESS = 0.0
+ Etot = -15884.0153 EKtot = 3413.5430 EPtot = -19297.5582
+ BOND = 21.1571 ANGLE = 30.6290 DIHED = 27.7544
+ 1-4 NB = 16.9502 1-4 EEL = -684.0121 VDWAALS = 2909.0817
+ EELEC = -21619.1186 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59609.6662
+ Density = 0.9952
+ DV/DL = -71.3502
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 287.69 PRESS = 0.0
+ Etot = -15884.0153 EKtot = 3413.5430 EPtot = -19297.5582
+ BOND = 21.1571 ANGLE = 30.6290 DIHED = 27.7544
+ 1-4 NB = 16.9502 1-4 EEL = -684.0121 VDWAALS = 2909.0817
+ EELEC = -21619.1186 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59609.6662
+ Density = 0.9952
+ DV/DL = -71.3502
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 304.40 PRESS = 0.0
+ Etot = -15461.3320 EKtot = 3611.8792 EPtot = -19073.2112
+ BOND = 19.1184 ANGLE = 27.7558 DIHED = 21.3428
+ 1-4 NB = 14.2561 1-4 EEL = -680.2724 VDWAALS = 2858.8352
+ EELEC = -21334.2471 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59772.3730
+ Density = 0.9925
+ DV/DL = -70.2591
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 304.40 PRESS = 0.0
+ Etot = -15461.3320 EKtot = 3611.8792 EPtot = -19073.2112
+ BOND = 19.1184 ANGLE = 27.7558 DIHED = 21.3428
+ 1-4 NB = 14.2561 1-4 EEL = -680.2724 VDWAALS = 2858.8352
+ EELEC = -21334.2471 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59772.3730
+ Density = 0.9925
+ DV/DL = -70.2591
+ ------------------------------------------------------------------------------
+
+| MC Barostat: Decreasing size of volume moves
+
+| TI region 1
+
+
+ NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 293.18 PRESS = 0.0
+ Etot = -15608.4339 EKtot = 3478.6860 EPtot = -19087.1199
+ BOND = 23.0647 ANGLE = 18.2746 DIHED = 25.7273
+ 1-4 NB = 15.6089 1-4 EEL = -678.6523 VDWAALS = 2841.1657
+ EELEC = -21332.3088 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59641.0438
+ Density = 0.9947
+ DV/DL = -69.7783
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 293.18 PRESS = 0.0
+ Etot = -15608.4339 EKtot = 3478.6860 EPtot = -19087.1199
+ BOND = 23.0647 ANGLE = 18.2746 DIHED = 25.7273
+ 1-4 NB = 15.6089 1-4 EEL = -678.6523 VDWAALS = 2841.1657
+ EELEC = -21332.3088 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59641.0438
+ Density = 0.9947
+ DV/DL = -69.7783
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 297.87 PRESS = 0.0
+ Etot = -15459.4106 EKtot = 3534.3440 EPtot = -18993.7545
+ BOND = 17.1079 ANGLE = 29.2797 DIHED = 20.6185
+ 1-4 NB = 15.2475 1-4 EEL = -671.5961 VDWAALS = 2728.2912
+ EELEC = -21132.7032 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60802.9066
+ Density = 0.9757
+ DV/DL = -62.0772
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 297.87 PRESS = 0.0
+ Etot = -15459.4108 EKtot = 3534.3438 EPtot = -18993.7545
+ BOND = 17.1079 ANGLE = 29.2797 DIHED = 20.6185
+ 1-4 NB = 15.2475 1-4 EEL = -671.5961 VDWAALS = 2728.2912
+ EELEC = -21132.7032 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60802.9066
+ Density = 0.9757
+ DV/DL = -62.0772
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 295.21 PRESS = 0.0
+ Etot = -15502.7036 EKtot = 3502.8289 EPtot = -19005.5324
+ BOND = 18.2510 ANGLE = 22.7091 DIHED = 20.0603
+ 1-4 NB = 15.6878 1-4 EEL = -678.6503 VDWAALS = 2697.8959
+ EELEC = -21101.4863 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60597.8022
+ Density = 0.9790
+ DV/DL = -66.3810
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 295.21 PRESS = 0.0
+ Etot = -15502.7036 EKtot = 3502.8289 EPtot = -19005.5324
+ BOND = 18.2510 ANGLE = 22.7091 DIHED = 20.0603
+ 1-4 NB = 15.6878 1-4 EEL = -678.6503 VDWAALS = 2697.8959
+ EELEC = -21101.4863 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60597.8022
+ Density = 0.9790
+ DV/DL = -66.3810
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 300.01 PRESS = 0.0
+ Etot = -15527.7706 EKtot = 3559.7539 EPtot = -19087.5245
+ BOND = 22.1639 ANGLE = 22.9859 DIHED = 19.0297
+ 1-4 NB = 14.1039 1-4 EEL = -679.7060 VDWAALS = 2725.2658
+ EELEC = -21211.3678 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61186.3224
+ Density = 0.9696
+ DV/DL = -63.4344
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 300.01 PRESS = 0.0
+ Etot = -15527.7706 EKtot = 3559.7539 EPtot = -19087.5245
+ BOND = 22.1639 ANGLE = 22.9859 DIHED = 19.0297
+ 1-4 NB = 14.1039 1-4 EEL = -679.7060 VDWAALS = 2725.2658
+ EELEC = -21211.3678 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61186.3224
+ Density = 0.9696
+ DV/DL = -63.4344
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 298.86 PRESS = 0.0
+ Etot = -15430.6917 EKtot = 3546.1829 EPtot = -18976.8746
+ BOND = 30.6463 ANGLE = 19.5466 DIHED = 30.6854
+ 1-4 NB = 15.2777 1-4 EEL = -681.5954 VDWAALS = 2800.4924
+ EELEC = -21191.9276 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60768.5596
+ Density = 0.9762
+ DV/DL = -69.5784
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 298.86 PRESS = 0.0
+ Etot = -15430.6917 EKtot = 3546.1829 EPtot = -18976.8746
+ BOND = 30.6463 ANGLE = 19.5466 DIHED = 30.6854
+ 1-4 NB = 15.2777 1-4 EEL = -681.5954 VDWAALS = 2800.4924
+ EELEC = -21191.9276 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60768.5596
+ Density = 0.9762
+ DV/DL = -69.5784
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 296.56 PRESS = 0.0
+ Etot = -15538.5176 EKtot = 3518.8093 EPtot = -19057.3269
+ BOND = 21.0002 ANGLE = 23.5742 DIHED = 23.6234
+ 1-4 NB = 14.3674 1-4 EEL = -675.2369 VDWAALS = 2819.6253
+ EELEC = -21284.2804 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60197.0899
+ Density = 0.9855
+ DV/DL = -63.6560
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 296.56 PRESS = 0.0
+ Etot = -15538.5176 EKtot = 3518.8093 EPtot = -19057.3269
+ BOND = 21.0002 ANGLE = 23.5742 DIHED = 23.6234
+ 1-4 NB = 14.3674 1-4 EEL = -675.2369 VDWAALS = 2819.6253
+ EELEC = -21284.2804 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60197.0899
+ Density = 0.9855
+ DV/DL = -63.6560
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 298.44 PRESS = 0.0
+ Etot = -15696.7216 EKtot = 3541.1895 EPtot = -19237.9110
+ BOND = 20.1980 ANGLE = 22.0063 DIHED = 21.0974
+ 1-4 NB = 15.5856 1-4 EEL = -684.4513 VDWAALS = 2806.9702
+ EELEC = -21439.3173 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59877.1882
+ Density = 0.9908
+ DV/DL = -66.0315
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 298.44 PRESS = 0.0
+ Etot = -15696.7216 EKtot = 3541.1895 EPtot = -19237.9110
+ BOND = 20.1980 ANGLE = 22.0063 DIHED = 21.0974
+ 1-4 NB = 15.5856 1-4 EEL = -684.4513 VDWAALS = 2806.9702
+ EELEC = -21439.3173 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59877.1882
+ Density = 0.9908
+ DV/DL = -66.0315
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 299.48 PRESS = 0.0
+ Etot = -15491.4635 EKtot = 3553.4482 EPtot = -19044.9117
+ BOND = 19.4876 ANGLE = 25.0532 DIHED = 21.5221
+ 1-4 NB = 14.1474 1-4 EEL = -682.0563 VDWAALS = 2770.9852
+ EELEC = -21214.0508 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60147.9184
+ Density = 0.9863
+ DV/DL = -63.3241
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 299.48 PRESS = 0.0
+ Etot = -15491.4635 EKtot = 3553.4482 EPtot = -19044.9117
+ BOND = 19.4876 ANGLE = 25.0532 DIHED = 21.5221
+ 1-4 NB = 14.1474 1-4 EEL = -682.0563 VDWAALS = 2770.9852
+ EELEC = -21214.0508 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60147.9184
+ Density = 0.9863
+ DV/DL = -63.3241
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 298.05 PRESS = 0.0
+ Etot = -15499.3073 EKtot = 3536.4666 EPtot = -19035.7739
+ BOND = 18.4836 ANGLE = 29.9467 DIHED = 23.3806
+ 1-4 NB = 13.3600 1-4 EEL = -673.9769 VDWAALS = 2742.0581
+ EELEC = -21189.0261 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60659.2987
+ Density = 0.9780
+ DV/DL = -70.4492
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 298.05 PRESS = 0.0
+ Etot = -15499.3073 EKtot = 3536.4666 EPtot = -19035.7739
+ BOND = 18.4836 ANGLE = 29.9467 DIHED = 23.3806
+ 1-4 NB = 13.3600 1-4 EEL = -673.9769 VDWAALS = 2742.0581
+ EELEC = -21189.0261 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60659.2987
+ Density = 0.9780
+ DV/DL = -70.4492
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 300.11 PRESS = 0.0
+ Etot = -15477.9798 EKtot = 3560.9253 EPtot = -19038.9051
+ BOND = 23.6153 ANGLE = 24.4416 DIHED = 21.1456
+ 1-4 NB = 16.2022 1-4 EEL = -679.9499 VDWAALS = 2734.8517
+ EELEC = -21179.2116 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59834.2538
+ Density = 0.9915
+ DV/DL = -67.6462
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 300.11 PRESS = 0.0
+ Etot = -15477.9798 EKtot = 3560.9253 EPtot = -19038.9051
+ BOND = 23.6153 ANGLE = 24.4416 DIHED = 21.1456
+ 1-4 NB = 16.2022 1-4 EEL = -679.9499 VDWAALS = 2734.8517
+ EELEC = -21179.2116 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59834.2538
+ Density = 0.9915
+ DV/DL = -67.6462
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 297.88 PRESS = 0.0
+ Etot = -15550.1740 EKtot = 3534.5032 EPtot = -19084.6772
+ BOND = 16.8233 ANGLE = 27.4346 DIHED = 27.6307
+ 1-4 NB = 17.5172 1-4 EEL = -686.8739 VDWAALS = 2732.5338
+ EELEC = -21219.7430 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59452.0490
+ Density = 0.9978
+ DV/DL = -67.0137
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 297.88 PRESS = 0.0
+ Etot = -15550.1740 EKtot = 3534.5032 EPtot = -19084.6772
+ BOND = 16.8233 ANGLE = 27.4346 DIHED = 27.6307
+ 1-4 NB = 17.5172 1-4 EEL = -686.8739 VDWAALS = 2732.5338
+ EELEC = -21219.7430 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59452.0490
+ Density = 0.9978
+ DV/DL = -67.0137
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 300.82 PRESS = 0.0
+ Etot = -15535.7039 EKtot = 3569.3601 EPtot = -19105.0640
+ BOND = 27.1859 ANGLE = 25.2658 DIHED = 27.6626
+ 1-4 NB = 16.7974 1-4 EEL = -686.9272 VDWAALS = 2876.7104
+ EELEC = -21391.7590 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58937.1955
+ Density = 1.0066
+ DV/DL = -67.0999
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 300.82 PRESS = 0.0
+ Etot = -15535.7037 EKtot = 3569.3604 EPtot = -19105.0640
+ BOND = 27.1859 ANGLE = 25.2658 DIHED = 27.6626
+ 1-4 NB = 16.7974 1-4 EEL = -686.9272 VDWAALS = 2876.7104
+ EELEC = -21391.7590 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58937.1955
+ Density = 1.0066
+ DV/DL = -67.0999
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 294.95 PRESS = 0.0
+ Etot = -15427.4212 EKtot = 3499.7397 EPtot = -18927.1609
+ BOND = 22.2676 ANGLE = 31.4627 DIHED = 22.4413
+ 1-4 NB = 15.5123 1-4 EEL = -674.8264 VDWAALS = 2813.8618
+ EELEC = -21157.8803 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59313.5833
+ Density = 1.0002
+ DV/DL = -59.7130
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 294.95 PRESS = 0.0
+ Etot = -15427.4212 EKtot = 3499.7397 EPtot = -18927.1609
+ BOND = 22.2676 ANGLE = 31.4627 DIHED = 22.4413
+ 1-4 NB = 15.5123 1-4 EEL = -674.8264 VDWAALS = 2813.8618
+ EELEC = -21157.8803 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59313.5833
+ Density = 1.0002
+ DV/DL = -59.7130
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 297.43 PRESS = 0.0
+ Etot = -15480.7294 EKtot = 3529.1479 EPtot = -19009.8773
+ BOND = 21.8879 ANGLE = 25.8077 DIHED = 21.1698
+ 1-4 NB = 16.3155 1-4 EEL = -682.2485 VDWAALS = 2697.3018
+ EELEC = -21110.1116 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.0613
+ Density = 0.9922
+ DV/DL = -67.8328
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 297.43 PRESS = 0.0
+ Etot = -15480.7294 EKtot = 3529.1479 EPtot = -19009.8773
+ BOND = 21.8879 ANGLE = 25.8077 DIHED = 21.1698
+ 1-4 NB = 16.3155 1-4 EEL = -682.2485 VDWAALS = 2697.3018
+ EELEC = -21110.1116 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59790.0613
+ Density = 0.9922
+ DV/DL = -67.8328
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 297.13 PRESS = 0.0
+ Etot = -15484.8122 EKtot = 3525.6279 EPtot = -19010.4401
+ BOND = 24.7343 ANGLE = 18.3360 DIHED = 24.5726
+ 1-4 NB = 15.5344 1-4 EEL = -679.7162 VDWAALS = 2832.3033
+ EELEC = -21246.2045 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59705.9086
+ Density = 0.9936
+ DV/DL = -62.8468
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 297.13 PRESS = 0.0
+ Etot = -15484.8122 EKtot = 3525.6279 EPtot = -19010.4401
+ BOND = 24.7343 ANGLE = 18.3360 DIHED = 24.5726
+ 1-4 NB = 15.5344 1-4 EEL = -679.7162 VDWAALS = 2832.3033
+ EELEC = -21246.2045 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59705.9086
+ Density = 0.9936
+ DV/DL = -62.8468
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 292.01 PRESS = 0.0
+ Etot = -15638.3315 EKtot = 3464.8503 EPtot = -19103.1818
+ BOND = 15.5666 ANGLE = 27.4514 DIHED = 23.4915
+ 1-4 NB = 16.8923 1-4 EEL = -675.8390 VDWAALS = 2770.1057
+ EELEC = -21280.8503 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.6325
+ Density = 0.9884
+ DV/DL = -69.3471
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 292.01 PRESS = 0.0
+ Etot = -15638.3315 EKtot = 3464.8503 EPtot = -19103.1818
+ BOND = 15.5666 ANGLE = 27.4514 DIHED = 23.4915
+ 1-4 NB = 16.8923 1-4 EEL = -675.8390 VDWAALS = 2770.1057
+ EELEC = -21280.8503 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.6325
+ Density = 0.9884
+ DV/DL = -69.3471
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 296.49 PRESS = 0.0
+ Etot = -15473.5749 EKtot = 3518.0220 EPtot = -18991.5968
+ BOND = 16.3409 ANGLE = 29.4902 DIHED = 30.1955
+ 1-4 NB = 15.8851 1-4 EEL = -683.7919 VDWAALS = 2774.7980
+ EELEC = -21174.5146 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59675.1343
+ Density = 0.9941
+ DV/DL = -69.7665
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 296.49 PRESS = 0.0
+ Etot = -15473.5749 EKtot = 3518.0220 EPtot = -18991.5968
+ BOND = 16.3409 ANGLE = 29.4902 DIHED = 30.1955
+ 1-4 NB = 15.8851 1-4 EEL = -683.7919 VDWAALS = 2774.7980
+ EELEC = -21174.5146 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59675.1343
+ Density = 0.9941
+ DV/DL = -69.7665
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 302.03 PRESS = 0.0
+ Etot = -15528.2588 EKtot = 3583.7949 EPtot = -19112.0537
+ BOND = 28.3664 ANGLE = 30.0628 DIHED = 26.6622
+ 1-4 NB = 15.2211 1-4 EEL = -670.1713 VDWAALS = 2656.2801
+ EELEC = -21198.4750 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59538.1376
+ Density = 0.9964
+ DV/DL = -65.6046
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 302.03 PRESS = 0.0
+ Etot = -15528.2588 EKtot = 3583.7949 EPtot = -19112.0537
+ BOND = 28.3664 ANGLE = 30.0628 DIHED = 26.6622
+ 1-4 NB = 15.2211 1-4 EEL = -670.1713 VDWAALS = 2656.2801
+ EELEC = -21198.4750 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59538.1376
+ Density = 0.9964
+ DV/DL = -65.6046
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 293.81 PRESS = 0.0
+ Etot = -15621.1539 EKtot = 3486.2593 EPtot = -19107.4132
+ BOND = 23.4262 ANGLE = 27.2359 DIHED = 24.3757
+ 1-4 NB = 15.4706 1-4 EEL = -673.1162 VDWAALS = 2742.1372
+ EELEC = -21266.9425 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60058.9429
+ Density = 0.9878
+ DV/DL = -69.2371
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 293.81 PRESS = 0.0
+ Etot = -15621.1539 EKtot = 3486.2593 EPtot = -19107.4132
+ BOND = 23.4262 ANGLE = 27.2359 DIHED = 24.3757
+ 1-4 NB = 15.4706 1-4 EEL = -673.1162 VDWAALS = 2742.1372
+ EELEC = -21266.9425 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60058.9429
+ Density = 0.9878
+ DV/DL = -69.2371
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 295.70 PRESS = 0.0
+ Etot = -15566.1194 EKtot = 3508.5854 EPtot = -19074.7049
+ BOND = 23.9134 ANGLE = 18.7882 DIHED = 22.1424
+ 1-4 NB = 18.8541 1-4 EEL = -692.9225 VDWAALS = 2873.6774
+ EELEC = -21339.1578 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59618.6629
+ Density = 0.9950
+ DV/DL = -61.6723
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 295.70 PRESS = 0.0
+ Etot = -15566.1197 EKtot = 3508.5852 EPtot = -19074.7049
+ BOND = 23.9134 ANGLE = 18.7882 DIHED = 22.1424
+ 1-4 NB = 18.8541 1-4 EEL = -692.9225 VDWAALS = 2873.6774
+ EELEC = -21339.1578 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59618.6629
+ Density = 0.9950
+ DV/DL = -61.6723
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 293.48 PRESS = 0.0
+ Etot = -15648.7163 EKtot = 3482.3042 EPtot = -19131.0205
+ BOND = 21.7563 ANGLE = 19.7206 DIHED = 25.5627
+ 1-4 NB = 16.4350 1-4 EEL = -684.5575 VDWAALS = 2836.8567
+ EELEC = -21366.7942 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.8668
+ Density = 0.9919
+ DV/DL = -71.8139
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 293.48 PRESS = 0.0
+ Etot = -15648.7163 EKtot = 3482.3042 EPtot = -19131.0205
+ BOND = 21.7563 ANGLE = 19.7206 DIHED = 25.5627
+ 1-4 NB = 16.4350 1-4 EEL = -684.5575 VDWAALS = 2836.8567
+ EELEC = -21366.7942 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.8668
+ Density = 0.9919
+ DV/DL = -71.8139
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 298.91 PRESS = 0.0
+ Etot = -15497.4489 EKtot = 3546.7505 EPtot = -19044.1994
+ BOND = 23.8766 ANGLE = 21.4298 DIHED = 24.4264
+ 1-4 NB = 15.3979 1-4 EEL = -675.9174 VDWAALS = 2775.2829
+ EELEC = -21228.6956 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.5007
+ Density = 0.9895
+ DV/DL = -69.7805
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 298.91 PRESS = 0.0
+ Etot = -15497.4489 EKtot = 3546.7505 EPtot = -19044.1994
+ BOND = 23.8766 ANGLE = 21.4298 DIHED = 24.4264
+ 1-4 NB = 15.3979 1-4 EEL = -675.9174 VDWAALS = 2775.2829
+ EELEC = -21228.6956 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59953.5007
+ Density = 0.9895
+ DV/DL = -69.7805
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 302.43 PRESS = 0.0
+ Etot = -15478.9310 EKtot = 3588.5005 EPtot = -19067.4315
+ BOND = 22.9673 ANGLE = 20.0902 DIHED = 18.2886
+ 1-4 NB = 16.1345 1-4 EEL = -681.8101 VDWAALS = 2754.0721
+ EELEC = -21217.1741 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.0559
+ Density = 0.9883
+ DV/DL = -68.5554
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 302.43 PRESS = 0.0
+ Etot = -15478.9310 EKtot = 3588.5005 EPtot = -19067.4315
+ BOND = 22.9673 ANGLE = 20.0902 DIHED = 18.2886
+ 1-4 NB = 16.1345 1-4 EEL = -681.8101 VDWAALS = 2754.0721
+ EELEC = -21217.1741 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.0559
+ Density = 0.9883
+ DV/DL = -68.5554
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 303.27 PRESS = 0.0
+ Etot = -15406.4357 EKtot = 3598.4199 EPtot = -19004.8556
+ BOND = 21.7857 ANGLE = 33.1476 DIHED = 23.6492
+ 1-4 NB = 17.1277 1-4 EEL = -677.5867 VDWAALS = 2741.2375
+ EELEC = -21164.2166 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59869.5884
+ Density = 0.9909
+ DV/DL = -70.5173
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 303.27 PRESS = 0.0
+ Etot = -15406.4357 EKtot = 3598.4199 EPtot = -19004.8556
+ BOND = 21.7857 ANGLE = 33.1476 DIHED = 23.6492
+ 1-4 NB = 17.1277 1-4 EEL = -677.5867 VDWAALS = 2741.2375
+ EELEC = -21164.2166 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59869.5884
+ Density = 0.9909
+ DV/DL = -70.5173
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 291.36 PRESS = 0.0
+ Etot = -15611.6784 EKtot = 3457.1606 EPtot = -19068.8390
+ BOND = 17.1948 ANGLE = 25.9956 DIHED = 23.3377
+ 1-4 NB = 14.8288 1-4 EEL = -672.7270 VDWAALS = 2862.5722
+ EELEC = -21340.0411 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60267.7757
+ Density = 0.9843
+ DV/DL = -67.1711
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 291.36 PRESS = 0.0
+ Etot = -15611.6784 EKtot = 3457.1606 EPtot = -19068.8390
+ BOND = 17.1948 ANGLE = 25.9956 DIHED = 23.3377
+ 1-4 NB = 14.8288 1-4 EEL = -672.7270 VDWAALS = 2862.5722
+ EELEC = -21340.0411 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60267.7757
+ Density = 0.9843
+ DV/DL = -67.1711
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 297.42 PRESS = 0.0
+ Etot = -15457.3408 EKtot = 3529.0459 EPtot = -18986.3867
+ BOND = 17.6945 ANGLE = 25.4852 DIHED = 24.5298
+ 1-4 NB = 15.8372 1-4 EEL = -679.7640 VDWAALS = 2757.0127
+ EELEC = -21147.1822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60335.1023
+ Density = 0.9832
+ DV/DL = -67.6889
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 297.42 PRESS = 0.0
+ Etot = -15457.3408 EKtot = 3529.0459 EPtot = -18986.3867
+ BOND = 17.6945 ANGLE = 25.4852 DIHED = 24.5298
+ 1-4 NB = 15.8372 1-4 EEL = -679.7640 VDWAALS = 2757.0127
+ EELEC = -21147.1822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60335.1023
+ Density = 0.9832
+ DV/DL = -67.6889
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 293.36 PRESS = 0.0
+ Etot = -15580.1066 EKtot = 3480.9126 EPtot = -19061.0192
+ BOND = 22.4021 ANGLE = 21.2230 DIHED = 21.9205
+ 1-4 NB = 16.6596 1-4 EEL = -680.1737 VDWAALS = 2742.6593
+ EELEC = -21205.7100 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60642.8885
+ Density = 0.9782
+ DV/DL = -67.3686
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 293.36 PRESS = 0.0
+ Etot = -15580.1066 EKtot = 3480.9126 EPtot = -19061.0192
+ BOND = 22.4021 ANGLE = 21.2230 DIHED = 21.9205
+ 1-4 NB = 16.6596 1-4 EEL = -680.1737 VDWAALS = 2742.6593
+ EELEC = -21205.7100 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60642.8885
+ Density = 0.9782
+ DV/DL = -67.3686
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 302.07 PRESS = 0.0
+ Etot = -15526.1052 EKtot = 3584.1968 EPtot = -19110.3020
+ BOND = 18.3134 ANGLE = 27.6149 DIHED = 21.7133
+ 1-4 NB = 15.1340 1-4 EEL = -675.5320 VDWAALS = 2704.9739
+ EELEC = -21222.5195 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59913.2780
+ Density = 0.9902
+ DV/DL = -66.1575
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 302.07 PRESS = 0.0
+ Etot = -15526.1052 EKtot = 3584.1968 EPtot = -19110.3020
+ BOND = 18.3134 ANGLE = 27.6149 DIHED = 21.7133
+ 1-4 NB = 15.1340 1-4 EEL = -675.5320 VDWAALS = 2704.9739
+ EELEC = -21222.5195 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59913.2780
+ Density = 0.9902
+ DV/DL = -66.1575
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 293.29 PRESS = 0.0
+ Etot = -15471.3370 EKtot = 3480.0532 EPtot = -18951.3902
+ BOND = 25.5657 ANGLE = 29.5840 DIHED = 17.8212
+ 1-4 NB = 15.6764 1-4 EEL = -671.8451 VDWAALS = 2718.7140
+ EELEC = -21086.9064 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60556.1232
+ Density = 0.9796
+ DV/DL = -64.8801
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 293.29 PRESS = 0.0
+ Etot = -15471.3368 EKtot = 3480.0535 EPtot = -18951.3902
+ BOND = 25.5657 ANGLE = 29.5840 DIHED = 17.8212
+ 1-4 NB = 15.6764 1-4 EEL = -671.8451 VDWAALS = 2718.7140
+ EELEC = -21086.9064 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60556.1232
+ Density = 0.9796
+ DV/DL = -64.8801
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 296.75 PRESS = 0.0
+ Etot = -15410.6715 EKtot = 3521.0391 EPtot = -18931.7106
+ BOND = 17.9673 ANGLE = 23.3413 DIHED = 31.4618
+ 1-4 NB = 15.7279 1-4 EEL = -683.4547 VDWAALS = 2696.2237
+ EELEC = -21032.9778 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.8251
+ Density = 0.9834
+ DV/DL = -68.7225
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 296.75 PRESS = 0.0
+ Etot = -15410.6715 EKtot = 3521.0391 EPtot = -18931.7106
+ BOND = 17.9673 ANGLE = 23.3413 DIHED = 31.4618
+ 1-4 NB = 15.7279 1-4 EEL = -683.4547 VDWAALS = 2696.2237
+ EELEC = -21032.9778 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.8251
+ Density = 0.9834
+ DV/DL = -68.7225
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 298.82 PRESS = 0.0
+ Etot = -15486.7914 EKtot = 3545.6841 EPtot = -19032.4755
+ BOND = 17.1019 ANGLE = 30.7301 DIHED = 24.1085
+ 1-4 NB = 14.5199 1-4 EEL = -678.3224 VDWAALS = 2737.6453
+ EELEC = -21178.2588 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59828.2471
+ Density = 0.9916
+ DV/DL = -72.7269
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 298.82 PRESS = 0.0
+ Etot = -15486.7914 EKtot = 3545.6841 EPtot = -19032.4755
+ BOND = 17.1019 ANGLE = 30.7301 DIHED = 24.1085
+ 1-4 NB = 14.5199 1-4 EEL = -678.3224 VDWAALS = 2737.6453
+ EELEC = -21178.2588 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59828.2471
+ Density = 0.9916
+ DV/DL = -72.7269
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 298.26 PRESS = 0.0
+ Etot = -15479.0204 EKtot = 3539.0439 EPtot = -19018.0644
+ BOND = 21.6763 ANGLE = 36.9015 DIHED = 12.8898
+ 1-4 NB = 14.6618 1-4 EEL = -679.2585 VDWAALS = 2767.4339
+ EELEC = -21192.3692 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.1787
+ Density = 0.9898
+ DV/DL = -66.0591
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 298.26 PRESS = 0.0
+ Etot = -15479.0204 EKtot = 3539.0439 EPtot = -19018.0644
+ BOND = 21.6763 ANGLE = 36.9015 DIHED = 12.8898
+ 1-4 NB = 14.6618 1-4 EEL = -679.2585 VDWAALS = 2767.4339
+ EELEC = -21192.3692 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.1787
+ Density = 0.9898
+ DV/DL = -66.0591
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 300.19 PRESS = 0.0
+ Etot = -15500.3777 EKtot = 3561.9143 EPtot = -19062.2920
+ BOND = 21.9560 ANGLE = 22.1907 DIHED = 18.9863
+ 1-4 NB = 16.8878 1-4 EEL = -683.3083 VDWAALS = 2753.3351
+ EELEC = -21212.3396 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60313.4367
+ Density = 0.9836
+ DV/DL = -58.1249
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 300.19 PRESS = 0.0
+ Etot = -15500.3777 EKtot = 3561.9143 EPtot = -19062.2920
+ BOND = 21.9560 ANGLE = 22.1907 DIHED = 18.9863
+ 1-4 NB = 16.8878 1-4 EEL = -683.3083 VDWAALS = 2753.3351
+ EELEC = -21212.3396 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60313.4367
+ Density = 0.9836
+ DV/DL = -58.1249
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 294.32 PRESS = 0.0
+ Etot = -15428.7996 EKtot = 3492.2104 EPtot = -18921.0100
+ BOND = 14.6401 ANGLE = 22.6600 DIHED = 18.1506
+ 1-4 NB = 16.0503 1-4 EEL = -679.1509 VDWAALS = 2709.8418
+ EELEC = -21023.2019 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59894.8359
+ Density = 0.9905
+ DV/DL = -71.8205
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 294.32 PRESS = 0.0
+ Etot = -15428.7996 EKtot = 3492.2104 EPtot = -18921.0100
+ BOND = 14.6401 ANGLE = 22.6600 DIHED = 18.1506
+ 1-4 NB = 16.0503 1-4 EEL = -679.1509 VDWAALS = 2709.8418
+ EELEC = -21023.2019 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59894.8359
+ Density = 0.9905
+ DV/DL = -71.8205
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 297.62 PRESS = 0.0
+ Etot = -15586.3224 EKtot = 3531.3647 EPtot = -19117.6871
+ BOND = 20.4188 ANGLE = 26.4447 DIHED = 20.2282
+ 1-4 NB = 15.0260 1-4 EEL = -676.9027 VDWAALS = 2781.8175
+ EELEC = -21304.7197 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59870.0873
+ Density = 0.9909
+ DV/DL = -70.3511
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 297.62 PRESS = 0.0
+ Etot = -15586.3224 EKtot = 3531.3647 EPtot = -19117.6871
+ BOND = 20.4188 ANGLE = 26.4447 DIHED = 20.2282
+ 1-4 NB = 15.0260 1-4 EEL = -676.9027 VDWAALS = 2781.8175
+ EELEC = -21304.7197 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59870.0873
+ Density = 0.9909
+ DV/DL = -70.3511
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 305.52 PRESS = 0.0
+ Etot = -15389.0125 EKtot = 3625.1152 EPtot = -19014.1277
+ BOND = 15.0597 ANGLE = 22.7422 DIHED = 23.0261
+ 1-4 NB = 14.8869 1-4 EEL = -676.6283 VDWAALS = 2781.6179
+ EELEC = -21194.8321 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60268.1557
+ Density = 0.9843
+ DV/DL = -64.1198
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 305.52 PRESS = 0.0
+ Etot = -15389.0122 EKtot = 3625.1155 EPtot = -19014.1277
+ BOND = 15.0597 ANGLE = 22.7422 DIHED = 23.0261
+ 1-4 NB = 14.8869 1-4 EEL = -676.6283 VDWAALS = 2781.6179
+ EELEC = -21194.8321 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60268.1557
+ Density = 0.9843
+ DV/DL = -64.1198
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 292.86 PRESS = 0.0
+ Etot = -15546.6799 EKtot = 3474.9844 EPtot = -19021.6643
+ BOND = 22.9976 ANGLE = 29.9725 DIHED = 24.5675
+ 1-4 NB = 15.6292 1-4 EEL = -680.3588 VDWAALS = 2729.9163
+ EELEC = -21164.3885 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.9863
+ Density = 0.9874
+ DV/DL = -65.7465
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 292.86 PRESS = 0.0
+ Etot = -15546.6802 EKtot = 3474.9841 EPtot = -19021.6643
+ BOND = 22.9976 ANGLE = 29.9725 DIHED = 24.5675
+ 1-4 NB = 15.6292 1-4 EEL = -680.3588 VDWAALS = 2729.9163
+ EELEC = -21164.3885 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.9863
+ Density = 0.9874
+ DV/DL = -65.7465
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 302.34 PRESS = 0.0
+ Etot = -15462.6512 EKtot = 3587.4019 EPtot = -19050.0531
+ BOND = 26.5995 ANGLE = 29.8360 DIHED = 20.3581
+ 1-4 NB = 16.0433 1-4 EEL = -683.7841 VDWAALS = 2767.6064
+ EELEC = -21226.7123 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60285.4882
+ Density = 0.9840
+ DV/DL = -63.7181
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 302.34 PRESS = 0.0
+ Etot = -15462.6512 EKtot = 3587.4019 EPtot = -19050.0531
+ BOND = 26.5995 ANGLE = 29.8360 DIHED = 20.3581
+ 1-4 NB = 16.0433 1-4 EEL = -683.7841 VDWAALS = 2767.6064
+ EELEC = -21226.7123 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60285.4882
+ Density = 0.9840
+ DV/DL = -63.7181
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 299.72 PRESS = 0.0
+ Etot = -15408.2646 EKtot = 3556.3740 EPtot = -18964.6386
+ BOND = 14.1574 ANGLE = 24.8489 DIHED = 22.3111
+ 1-4 NB = 16.6648 1-4 EEL = -678.4876 VDWAALS = 2766.8867
+ EELEC = -21131.0200 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.3185
+ Density = 0.9897
+ DV/DL = -66.2235
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 299.72 PRESS = 0.0
+ Etot = -15408.2644 EKtot = 3556.3743 EPtot = -18964.6386
+ BOND = 14.1574 ANGLE = 24.8489 DIHED = 22.3111
+ 1-4 NB = 16.6648 1-4 EEL = -678.4876 VDWAALS = 2766.8867
+ EELEC = -21131.0200 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.3185
+ Density = 0.9897
+ DV/DL = -66.2235
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 293.63 PRESS = 0.0
+ Etot = -15555.5979 EKtot = 3484.1045 EPtot = -19039.7024
+ BOND = 14.4126 ANGLE = 31.1474 DIHED = 20.9511
+ 1-4 NB = 12.3325 1-4 EEL = -671.7424 VDWAALS = 2753.5221
+ EELEC = -21200.3257 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59483.8717
+ Density = 0.9973
+ DV/DL = -59.2838
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 293.63 PRESS = 0.0
+ Etot = -15555.5979 EKtot = 3484.1045 EPtot = -19039.7024
+ BOND = 14.4126 ANGLE = 31.1474 DIHED = 20.9511
+ 1-4 NB = 12.3325 1-4 EEL = -671.7424 VDWAALS = 2753.5221
+ EELEC = -21200.3257 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59483.8717
+ Density = 0.9973
+ DV/DL = -59.2838
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 303.58 PRESS = 0.0
+ Etot = -15494.0208 EKtot = 3602.1560 EPtot = -19096.1768
+ BOND = 19.5847 ANGLE = 29.7920 DIHED = 18.3008
+ 1-4 NB = 18.6982 1-4 EEL = -683.3384 VDWAALS = 2807.3921
+ EELEC = -21306.6062 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59520.8152
+ Density = 0.9967
+ DV/DL = -70.3875
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 303.58 PRESS = 0.0
+ Etot = -15494.0210 EKtot = 3602.1558 EPtot = -19096.1768
+ BOND = 19.5847 ANGLE = 29.7920 DIHED = 18.3008
+ 1-4 NB = 18.6982 1-4 EEL = -683.3384 VDWAALS = 2807.3921
+ EELEC = -21306.6062 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59520.8152
+ Density = 0.9967
+ DV/DL = -70.3875
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 301.53 PRESS = 0.0
+ Etot = -15525.4733 EKtot = 3577.8042 EPtot = -19103.2775
+ BOND = 26.1831 ANGLE = 21.6591 DIHED = 16.8087
+ 1-4 NB = 13.8340 1-4 EEL = -677.8873 VDWAALS = 2806.4902
+ EELEC = -21310.3651 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.9745
+ Density = 0.9887
+ DV/DL = -60.8830
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 301.53 PRESS = 0.0
+ Etot = -15525.4733 EKtot = 3577.8042 EPtot = -19103.2775
+ BOND = 26.1831 ANGLE = 21.6591 DIHED = 16.8087
+ 1-4 NB = 13.8340 1-4 EEL = -677.8873 VDWAALS = 2806.4902
+ EELEC = -21310.3651 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.9745
+ Density = 0.9887
+ DV/DL = -60.8830
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 300.21 PRESS = 0.0
+ Etot = -15500.9745 EKtot = 3562.0981 EPtot = -19063.0726
+ BOND = 22.6361 ANGLE = 20.8855 DIHED = 25.2352
+ 1-4 NB = 16.8265 1-4 EEL = -680.1319 VDWAALS = 2751.7901
+ EELEC = -21220.3141 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59641.2569
+ Density = 0.9947
+ DV/DL = -61.8892
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 300.21 PRESS = 0.0
+ Etot = -15500.9745 EKtot = 3562.0981 EPtot = -19063.0726
+ BOND = 22.6361 ANGLE = 20.8855 DIHED = 25.2352
+ 1-4 NB = 16.8265 1-4 EEL = -680.1319 VDWAALS = 2751.7901
+ EELEC = -21220.3141 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59641.2569
+ Density = 0.9947
+ DV/DL = -61.8892
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 293.32 PRESS = 0.0
+ Etot = -15581.8952 EKtot = 3480.3745 EPtot = -19062.2697
+ BOND = 26.7305 ANGLE = 26.5065 DIHED = 24.6788
+ 1-4 NB = 16.6506 1-4 EEL = -688.2017 VDWAALS = 2725.3982
+ EELEC = -21194.0326 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59894.5778
+ Density = 0.9905
+ DV/DL = -68.9117
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 293.32 PRESS = 0.0
+ Etot = -15581.8952 EKtot = 3480.3745 EPtot = -19062.2697
+ BOND = 26.7305 ANGLE = 26.5065 DIHED = 24.6788
+ 1-4 NB = 16.6506 1-4 EEL = -688.2017 VDWAALS = 2725.3982
+ EELEC = -21194.0326 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59894.5778
+ Density = 0.9905
+ DV/DL = -68.9117
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 299.50 PRESS = 0.0
+ Etot = -15533.0665 EKtot = 3553.6731 EPtot = -19086.7396
+ BOND = 19.9287 ANGLE = 29.1753 DIHED = 19.4957
+ 1-4 NB = 15.8319 1-4 EEL = -673.6510 VDWAALS = 2774.6775
+ EELEC = -21272.1977 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59681.0384
+ Density = 0.9940
+ DV/DL = -68.4658
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 299.50 PRESS = 0.0
+ Etot = -15533.0665 EKtot = 3553.6731 EPtot = -19086.7396
+ BOND = 19.9287 ANGLE = 29.1753 DIHED = 19.4957
+ 1-4 NB = 15.8319 1-4 EEL = -673.6510 VDWAALS = 2774.6775
+ EELEC = -21272.1977 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59681.0384
+ Density = 0.9940
+ DV/DL = -68.4658
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 296.85 PRESS = 0.0
+ Etot = -15598.4440 EKtot = 3522.3320 EPtot = -19120.7761
+ BOND = 17.6028 ANGLE = 25.7517 DIHED = 23.8185
+ 1-4 NB = 14.7218 1-4 EEL = -677.8922 VDWAALS = 2837.3043
+ EELEC = -21362.0831 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60121.3312
+ Density = 0.9867
+ DV/DL = -57.8421
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 296.85 PRESS = 0.0
+ Etot = -15598.4440 EKtot = 3522.3320 EPtot = -19120.7761
+ BOND = 17.6028 ANGLE = 25.7517 DIHED = 23.8185
+ 1-4 NB = 14.7218 1-4 EEL = -677.8922 VDWAALS = 2837.3043
+ EELEC = -21362.0831 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60121.3312
+ Density = 0.9867
+ DV/DL = -57.8421
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 294.54 PRESS = 0.0
+ Etot = -15606.7921 EKtot = 3494.8188 EPtot = -19101.6109
+ BOND = 19.0014 ANGLE = 24.6920 DIHED = 19.2698
+ 1-4 NB = 14.3487 1-4 EEL = -673.0181 VDWAALS = 2888.6275
+ EELEC = -21394.5322 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60302.1518
+ Density = 0.9838
+ DV/DL = -62.5575
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 294.54 PRESS = 0.0
+ Etot = -15606.7921 EKtot = 3494.8188 EPtot = -19101.6109
+ BOND = 19.0014 ANGLE = 24.6920 DIHED = 19.2698
+ 1-4 NB = 14.3487 1-4 EEL = -673.0181 VDWAALS = 2888.6275
+ EELEC = -21394.5322 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60302.1518
+ Density = 0.9838
+ DV/DL = -62.5575
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 296.29 PRESS = 0.0
+ Etot = -15576.9074 EKtot = 3515.6702 EPtot = -19092.5776
+ BOND = 21.2428 ANGLE = 24.7446 DIHED = 22.4571
+ 1-4 NB = 15.6033 1-4 EEL = -679.3581 VDWAALS = 2793.3314
+ EELEC = -21290.5987 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.5819
+ Density = 0.9883
+ DV/DL = -66.0746
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.36 PRESS = 0.0
+ Etot = 407.8474 EKtot = 122.9740 EPtot = 294.8708
+ BOND = 4.1134 ANGLE = 4.1683 DIHED = 3.6729
+ 1-4 NB = 1.4295 1-4 EEL = 4.4763 VDWAALS = 145.3916
+ EELEC = 427.7748 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 407.8717
+ Density = 0.0067
+ DV/DL = 4.0276
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 296.29 PRESS = 0.0
+ Etot = -15576.9074 EKtot = 3515.6702 EPtot = -19092.5776
+ BOND = 21.2428 ANGLE = 24.7446 DIHED = 22.4571
+ 1-4 NB = 15.6033 1-4 EEL = -679.3581 VDWAALS = 2793.3314
+ EELEC = -21290.5987 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60028.5819
+ Density = 0.9883
+ DV/DL = -66.0746
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.36 PRESS = 0.0
+ Etot = 407.8474 EKtot = 122.9740 EPtot = 294.8708
+ BOND = 4.1134 ANGLE = 4.1683 DIHED = 3.6729
+ 1-4 NB = 1.4295 1-4 EEL = 4.4763 VDWAALS = 145.3916
+ EELEC = 427.7748 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 407.8717
+ Density = 0.0067
+ DV/DL = 4.0276
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.36 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -65.4143
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -65.4143
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 301.59 PRESS = 0.0
+ Etot = -15465.0992 EKtot = 3578.5259 EPtot = -19043.6251
+ BOND = 23.7082 ANGLE = 17.5680 DIHED = 25.0880
+ 1-4 NB = 12.8300 1-4 EEL = -681.5141 VDWAALS = 2821.3062
+ EELEC = -21262.6113 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60023.2520
+ Density = 0.9883
+ DV/DL = -70.6536
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 301.59 PRESS = 0.0
+ Etot = -15465.0992 EKtot = 3578.5259 EPtot = -19043.6251
+ BOND = 23.7082 ANGLE = 17.5680 DIHED = 25.0880
+ 1-4 NB = 12.8300 1-4 EEL = -681.5141 VDWAALS = 2821.3062
+ EELEC = -21262.6113 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60023.2520
+ Density = 0.9883
+ DV/DL = -70.6536
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 298.13 PRESS = 0.0
+ Etot = -15540.5388 EKtot = 3537.4712 EPtot = -19078.0100
+ BOND = 24.9218 ANGLE = 24.9826 DIHED = 28.1978
+ 1-4 NB = 16.6091 1-4 EEL = -684.9129 VDWAALS = 2784.0146
+ EELEC = -21271.8229 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.5334
+ Density = 0.9931
+ DV/DL = -54.3848
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 298.13 PRESS = 0.0
+ Etot = -15540.5388 EKtot = 3537.4712 EPtot = -19078.0100
+ BOND = 24.9218 ANGLE = 24.9826 DIHED = 28.1978
+ 1-4 NB = 16.6091 1-4 EEL = -684.9129 VDWAALS = 2784.0146
+ EELEC = -21271.8229 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.5334
+ Density = 0.9931
+ DV/DL = -54.3848
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 300.46 PRESS = 0.0
+ Etot = -15420.1899 EKtot = 3565.1079 EPtot = -18985.2978
+ BOND = 18.0114 ANGLE = 25.6045 DIHED = 18.0343
+ 1-4 NB = 15.8853 1-4 EEL = -679.5085 VDWAALS = 2828.7146
+ EELEC = -21212.0395 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.4229
+ Density = 0.9890
+ DV/DL = -80.3661
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 300.46 PRESS = 0.0
+ Etot = -15420.1899 EKtot = 3565.1079 EPtot = -18985.2978
+ BOND = 18.0114 ANGLE = 25.6045 DIHED = 18.0343
+ 1-4 NB = 15.8853 1-4 EEL = -679.5085 VDWAALS = 2828.7146
+ EELEC = -21212.0395 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.4229
+ Density = 0.9890
+ DV/DL = -80.3661
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 303.59 PRESS = 0.0
+ Etot = -15387.3043 EKtot = 3602.2673 EPtot = -18989.5717
+ BOND = 27.4630 ANGLE = 24.6751 DIHED = 23.2588
+ 1-4 NB = 16.7267 1-4 EEL = -682.7244 VDWAALS = 2895.4419
+ EELEC = -21294.4127 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.6523
+ Density = 0.9917
+ DV/DL = -71.1727
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 303.59 PRESS = 0.0
+ Etot = -15387.3043 EKtot = 3602.2673 EPtot = -18989.5717
+ BOND = 27.4630 ANGLE = 24.6751 DIHED = 23.2588
+ 1-4 NB = 16.7267 1-4 EEL = -682.7244 VDWAALS = 2895.4419
+ EELEC = -21294.4127 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59820.6523
+ Density = 0.9917
+ DV/DL = -71.1727
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 304.14 PRESS = 0.0
+ Etot = -15390.8575 EKtot = 3608.7974 EPtot = -18999.6548
+ BOND = 24.1952 ANGLE = 30.8754 DIHED = 17.0757
+ 1-4 NB = 14.2677 1-4 EEL = -677.4653 VDWAALS = 2867.8739
+ EELEC = -21276.4774 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60256.0438
+ Density = 0.9845
+ DV/DL = -67.8731
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 304.14 PRESS = 0.0
+ Etot = -15390.8575 EKtot = 3608.7974 EPtot = -18999.6548
+ BOND = 24.1952 ANGLE = 30.8754 DIHED = 17.0757
+ 1-4 NB = 14.2677 1-4 EEL = -677.4653 VDWAALS = 2867.8739
+ EELEC = -21276.4774 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60256.0438
+ Density = 0.9845
+ DV/DL = -67.8731
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 291.65 PRESS = 0.0
+ Etot = -15526.1319 EKtot = 3460.5308 EPtot = -18986.6627
+ BOND = 19.3565 ANGLE = 25.9380 DIHED = 25.9265
+ 1-4 NB = 14.4640 1-4 EEL = -674.4375 VDWAALS = 2820.1414
+ EELEC = -21218.0515 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59957.2863
+ Density = 0.9894
+ DV/DL = -78.8595
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 291.65 PRESS = 0.0
+ Etot = -15526.1319 EKtot = 3460.5308 EPtot = -18986.6627
+ BOND = 19.3565 ANGLE = 25.9380 DIHED = 25.9265
+ 1-4 NB = 14.4640 1-4 EEL = -674.4375 VDWAALS = 2820.1414
+ EELEC = -21218.0515 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59957.2863
+ Density = 0.9894
+ DV/DL = -78.8595
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 294.31 PRESS = 0.0
+ Etot = -15676.5076 EKtot = 3492.1934 EPtot = -19168.7010
+ BOND = 25.6139 ANGLE = 28.1006 DIHED = 22.4283
+ 1-4 NB = 12.0394 1-4 EEL = -680.0583 VDWAALS = 2864.5717
+ EELEC = -21441.3966 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.7703
+ Density = 0.9920
+ DV/DL = -69.3090
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 294.31 PRESS = 0.0
+ Etot = -15676.5076 EKtot = 3492.1934 EPtot = -19168.7010
+ BOND = 25.6139 ANGLE = 28.1006 DIHED = 22.4283
+ 1-4 NB = 12.0394 1-4 EEL = -680.0583 VDWAALS = 2864.5717
+ EELEC = -21441.3966 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.7703
+ Density = 0.9920
+ DV/DL = -69.3090
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 302.27 PRESS = 0.0
+ Etot = -15422.6033 EKtot = 3586.5637 EPtot = -19009.1670
+ BOND = 21.1585 ANGLE = 25.2635 DIHED = 20.8551
+ 1-4 NB = 13.5068 1-4 EEL = -679.4861 VDWAALS = 2737.8715
+ EELEC = -21148.3363 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60105.7343
+ Density = 0.9870
+ DV/DL = -66.4352
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 302.27 PRESS = 0.0
+ Etot = -15422.6033 EKtot = 3586.5637 EPtot = -19009.1670
+ BOND = 21.1585 ANGLE = 25.2635 DIHED = 20.8551
+ 1-4 NB = 13.5068 1-4 EEL = -679.4861 VDWAALS = 2737.8715
+ EELEC = -21148.3363 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60105.7343
+ Density = 0.9870
+ DV/DL = -66.4352
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 293.91 PRESS = 0.0
+ Etot = -15613.2575 EKtot = 3487.3391 EPtot = -19100.5966
+ BOND = 21.2660 ANGLE = 28.8638 DIHED = 18.8591
+ 1-4 NB = 16.5330 1-4 EEL = -676.1269 VDWAALS = 2863.9504
+ EELEC = -21373.9421 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59435.1720
+ Density = 0.9981
+ DV/DL = -61.1182
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 293.91 PRESS = 0.0
+ Etot = -15613.2575 EKtot = 3487.3391 EPtot = -19100.5966
+ BOND = 21.2660 ANGLE = 28.8638 DIHED = 18.8591
+ 1-4 NB = 16.5330 1-4 EEL = -676.1269 VDWAALS = 2863.9504
+ EELEC = -21373.9421 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59435.1720
+ Density = 0.9981
+ DV/DL = -61.1182
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 301.98 PRESS = 0.0
+ Etot = -15505.0122 EKtot = 3583.1533 EPtot = -19088.1656
+ BOND = 23.5812 ANGLE = 31.1037 DIHED = 21.2873
+ 1-4 NB = 15.2485 1-4 EEL = -673.2068 VDWAALS = 2788.2027
+ EELEC = -21294.3820 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.3555
+ Density = 0.9884
+ DV/DL = -66.3038
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 301.98 PRESS = 0.0
+ Etot = -15505.0122 EKtot = 3583.1533 EPtot = -19088.1656
+ BOND = 23.5812 ANGLE = 31.1037 DIHED = 21.2873
+ 1-4 NB = 15.2485 1-4 EEL = -673.2068 VDWAALS = 2788.2027
+ EELEC = -21294.3820 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.3555
+ Density = 0.9884
+ DV/DL = -66.3038
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 299.39 PRESS = 0.0
+ Etot = -15474.8099 EKtot = 3552.4392 EPtot = -19027.2491
+ BOND = 18.2226 ANGLE = 26.6343 DIHED = 22.3456
+ 1-4 NB = 14.0109 1-4 EEL = -675.2308 VDWAALS = 2924.0453
+ EELEC = -21357.2770 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.1812
+ Density = 0.9883
+ DV/DL = -62.9809
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 299.39 PRESS = 0.0
+ Etot = -15474.8099 EKtot = 3552.4392 EPtot = -19027.2491
+ BOND = 18.2226 ANGLE = 26.6343 DIHED = 22.3456
+ 1-4 NB = 14.0109 1-4 EEL = -675.2308 VDWAALS = 2924.0453
+ EELEC = -21357.2770 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.1812
+ Density = 0.9883
+ DV/DL = -62.9809
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 296.32 PRESS = 0.0
+ Etot = -15582.2229 EKtot = 3515.9839 EPtot = -19098.2068
+ BOND = 24.5472 ANGLE = 28.2657 DIHED = 25.6878
+ 1-4 NB = 13.6498 1-4 EEL = -671.0105 VDWAALS = 2786.7414
+ EELEC = -21306.0883 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.5632
+ Density = 0.9879
+ DV/DL = -62.2384
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 296.32 PRESS = 0.0
+ Etot = -15582.2229 EKtot = 3515.9839 EPtot = -19098.2068
+ BOND = 24.5472 ANGLE = 28.2657 DIHED = 25.6878
+ 1-4 NB = 13.6498 1-4 EEL = -671.0105 VDWAALS = 2786.7414
+ EELEC = -21306.0883 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.5632
+ Density = 0.9879
+ DV/DL = -62.2384
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 298.86 PRESS = 0.0
+ Etot = -15522.4871 EKtot = 3546.1345 EPtot = -19068.6216
+ BOND = 24.6965 ANGLE = 25.3995 DIHED = 25.2603
+ 1-4 NB = 12.5233 1-4 EEL = -676.4248 VDWAALS = 2686.1121
+ EELEC = -21166.1885 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60392.5707
+ Density = 0.9823
+ DV/DL = -65.7954
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 298.86 PRESS = 0.0
+ Etot = -15522.4871 EKtot = 3546.1345 EPtot = -19068.6216
+ BOND = 24.6965 ANGLE = 25.3995 DIHED = 25.2603
+ 1-4 NB = 12.5233 1-4 EEL = -676.4248 VDWAALS = 2686.1121
+ EELEC = -21166.1885 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60392.5707
+ Density = 0.9823
+ DV/DL = -65.7954
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 301.32 PRESS = 0.0
+ Etot = -15443.5905 EKtot = 3575.3013 EPtot = -19018.8917
+ BOND = 15.5418 ANGLE = 20.7702 DIHED = 16.2746
+ 1-4 NB = 15.7616 1-4 EEL = -675.9370 VDWAALS = 2841.5593
+ EELEC = -21252.8623 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60231.6145
+ Density = 0.9849
+ DV/DL = -57.1166
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 301.32 PRESS = 0.0
+ Etot = -15443.5905 EKtot = 3575.3013 EPtot = -19018.8917
+ BOND = 15.5418 ANGLE = 20.7702 DIHED = 16.2746
+ 1-4 NB = 15.7616 1-4 EEL = -675.9370 VDWAALS = 2841.5593
+ EELEC = -21252.8623 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60231.6145
+ Density = 0.9849
+ DV/DL = -57.1166
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 300.31 PRESS = 0.0
+ Etot = -15467.1786 EKtot = 3563.3264 EPtot = -19030.5050
+ BOND = 20.6591 ANGLE = 28.1610 DIHED = 22.1039
+ 1-4 NB = 17.7922 1-4 EEL = -674.8063 VDWAALS = 2776.7398
+ EELEC = -21221.1546 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.9380
+ Density = 0.9878
+ DV/DL = -74.7957
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 300.31 PRESS = 0.0
+ Etot = -15467.1786 EKtot = 3563.3264 EPtot = -19030.5050
+ BOND = 20.6591 ANGLE = 28.1610 DIHED = 22.1039
+ 1-4 NB = 17.7922 1-4 EEL = -674.8063 VDWAALS = 2776.7398
+ EELEC = -21221.1546 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.9380
+ Density = 0.9878
+ DV/DL = -74.7957
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 297.39 PRESS = 0.0
+ Etot = -15573.6582 EKtot = 3528.6689 EPtot = -19102.3271
+ BOND = 25.3808 ANGLE = 26.8786 DIHED = 22.7068
+ 1-4 NB = 14.5835 1-4 EEL = -674.2546 VDWAALS = 2779.9286
+ EELEC = -21297.5508 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.3705
+ Density = 0.9869
+ DV/DL = -72.3810
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 297.39 PRESS = 0.0
+ Etot = -15573.6582 EKtot = 3528.6689 EPtot = -19102.3271
+ BOND = 25.3808 ANGLE = 26.8786 DIHED = 22.7068
+ 1-4 NB = 14.5835 1-4 EEL = -674.2546 VDWAALS = 2779.9286
+ EELEC = -21297.5508 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.3705
+ Density = 0.9869
+ DV/DL = -72.3810
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 293.68 PRESS = 0.0
+ Etot = -15598.2911 EKtot = 3484.6548 EPtot = -19082.9458
+ BOND = 17.7691 ANGLE = 22.1216 DIHED = 26.1280
+ 1-4 NB = 16.6155 1-4 EEL = -682.2888 VDWAALS = 2857.5411
+ EELEC = -21340.8323 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60182.3045
+ Density = 0.9857
+ DV/DL = -60.7597
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 293.68 PRESS = 0.0
+ Etot = -15598.2911 EKtot = 3484.6548 EPtot = -19082.9458
+ BOND = 17.7691 ANGLE = 22.1216 DIHED = 26.1280
+ 1-4 NB = 16.6155 1-4 EEL = -682.2888 VDWAALS = 2857.5411
+ EELEC = -21340.8323 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60182.3045
+ Density = 0.9857
+ DV/DL = -60.7597
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 292.79 PRESS = 0.0
+ Etot = -15690.9516 EKtot = 3474.1296 EPtot = -19165.0812
+ BOND = 25.9746 ANGLE = 24.3356 DIHED = 21.5275
+ 1-4 NB = 16.5003 1-4 EEL = -683.8191 VDWAALS = 2866.2108
+ EELEC = -21435.8109 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60177.4272
+ Density = 0.9858
+ DV/DL = -68.5432
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 292.79 PRESS = 0.0
+ Etot = -15690.9516 EKtot = 3474.1296 EPtot = -19165.0812
+ BOND = 25.9746 ANGLE = 24.3356 DIHED = 21.5275
+ 1-4 NB = 16.5003 1-4 EEL = -683.8191 VDWAALS = 2866.2108
+ EELEC = -21435.8109 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60177.4272
+ Density = 0.9858
+ DV/DL = -68.5432
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 299.82 PRESS = 0.0
+ Etot = -15586.3911 EKtot = 3557.5608 EPtot = -19143.9519
+ BOND = 23.6685 ANGLE = 26.1079 DIHED = 19.8445
+ 1-4 NB = 14.8527 1-4 EEL = -683.6690 VDWAALS = 2769.6641
+ EELEC = -21314.4207 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59941.5950
+ Density = 0.9897
+ DV/DL = -70.1795
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 299.82 PRESS = 0.0
+ Etot = -15586.3911 EKtot = 3557.5608 EPtot = -19143.9519
+ BOND = 23.6685 ANGLE = 26.1079 DIHED = 19.8445
+ 1-4 NB = 14.8527 1-4 EEL = -683.6690 VDWAALS = 2769.6641
+ EELEC = -21314.4207 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59941.5950
+ Density = 0.9897
+ DV/DL = -70.1795
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 298.26 PRESS = 0.0
+ Etot = -15580.6065 EKtot = 3538.9600 EPtot = -19119.5664
+ BOND = 20.8203 ANGLE = 25.8973 DIHED = 23.9306
+ 1-4 NB = 18.0163 1-4 EEL = -682.1891 VDWAALS = 2845.0567
+ EELEC = -21371.0985 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.1012
+ Density = 0.9891
+ DV/DL = -72.0396
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 298.26 PRESS = 0.0
+ Etot = -15580.6065 EKtot = 3538.9600 EPtot = -19119.5664
+ BOND = 20.8203 ANGLE = 25.8973 DIHED = 23.9306
+ 1-4 NB = 18.0163 1-4 EEL = -682.1891 VDWAALS = 2845.0567
+ EELEC = -21371.0985 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.1012
+ Density = 0.9891
+ DV/DL = -72.0396
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 299.15 PRESS = 0.0
+ Etot = -15446.4659 EKtot = 3549.5583 EPtot = -18996.0242
+ BOND = 15.5203 ANGLE = 23.2499 DIHED = 20.0316
+ 1-4 NB = 12.7135 1-4 EEL = -670.2802 VDWAALS = 2904.4123
+ EELEC = -21301.6716 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59869.2536
+ Density = 0.9909
+ DV/DL = -57.8032
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 299.15 PRESS = 0.0
+ Etot = -15446.4659 EKtot = 3549.5583 EPtot = -18996.0242
+ BOND = 15.5203 ANGLE = 23.2499 DIHED = 20.0316
+ 1-4 NB = 12.7135 1-4 EEL = -670.2802 VDWAALS = 2904.4123
+ EELEC = -21301.6716 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59869.2536
+ Density = 0.9909
+ DV/DL = -57.8032
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 299.47 PRESS = 0.0
+ Etot = -15432.0463 EKtot = 3553.3223 EPtot = -18985.3685
+ BOND = 29.8688 ANGLE = 30.5184 DIHED = 20.7968
+ 1-4 NB = 14.9950 1-4 EEL = -674.9865 VDWAALS = 2812.7950
+ EELEC = -21219.3560 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60007.8096
+ Density = 0.9886
+ DV/DL = -62.0678
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 299.47 PRESS = 0.0
+ Etot = -15432.0463 EKtot = 3553.3223 EPtot = -18985.3685
+ BOND = 29.8688 ANGLE = 30.5184 DIHED = 20.7968
+ 1-4 NB = 14.9950 1-4 EEL = -674.9865 VDWAALS = 2812.7950
+ EELEC = -21219.3560 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60007.8096
+ Density = 0.9886
+ DV/DL = -62.0678
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 292.26 PRESS = 0.0
+ Etot = -15605.8613 EKtot = 3467.8330 EPtot = -19073.6944
+ BOND = 17.4818 ANGLE = 23.5992 DIHED = 21.6902
+ 1-4 NB = 17.8530 1-4 EEL = -681.5705 VDWAALS = 2744.7975
+ EELEC = -21217.5455 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.3498
+ Density = 0.9911
+ DV/DL = -73.3261
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 292.26 PRESS = 0.0
+ Etot = -15605.8613 EKtot = 3467.8330 EPtot = -19073.6944
+ BOND = 17.4818 ANGLE = 23.5992 DIHED = 21.6902
+ 1-4 NB = 17.8530 1-4 EEL = -681.5705 VDWAALS = 2744.7975
+ EELEC = -21217.5455 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.3498
+ Density = 0.9911
+ DV/DL = -73.3261
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 297.78 PRESS = 0.0
+ Etot = -15560.7321 EKtot = 3533.3403 EPtot = -19094.0725
+ BOND = 19.9597 ANGLE = 22.4994 DIHED = 19.2316
+ 1-4 NB = 16.6041 1-4 EEL = -677.8291 VDWAALS = 2846.1095
+ EELEC = -21340.6477 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.5628
+ Density = 0.9887
+ DV/DL = -62.0314
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 297.78 PRESS = 0.0
+ Etot = -15560.7321 EKtot = 3533.3403 EPtot = -19094.0725
+ BOND = 19.9597 ANGLE = 22.4994 DIHED = 19.2316
+ 1-4 NB = 16.6041 1-4 EEL = -677.8291 VDWAALS = 2846.1095
+ EELEC = -21340.6477 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.5628
+ Density = 0.9887
+ DV/DL = -62.0314
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 298.36 PRESS = 0.0
+ Etot = -15637.9354 EKtot = 3540.1948 EPtot = -19178.1302
+ BOND = 20.5213 ANGLE = 18.2980 DIHED = 20.5120
+ 1-4 NB = 15.1370 1-4 EEL = -683.6125 VDWAALS = 2843.5756
+ EELEC = -21412.5616 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59801.5164
+ Density = 0.9920
+ DV/DL = -66.3063
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 298.36 PRESS = 0.0
+ Etot = -15637.9354 EKtot = 3540.1948 EPtot = -19178.1302
+ BOND = 20.5213 ANGLE = 18.2980 DIHED = 20.5120
+ 1-4 NB = 15.1370 1-4 EEL = -683.6125 VDWAALS = 2843.5756
+ EELEC = -21412.5616 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59801.5164
+ Density = 0.9920
+ DV/DL = -66.3063
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 298.49 PRESS = 0.0
+ Etot = -15486.0170 EKtot = 3541.7158 EPtot = -19027.7328
+ BOND = 23.8992 ANGLE = 27.7117 DIHED = 26.3277
+ 1-4 NB = 14.8985 1-4 EEL = -680.5032 VDWAALS = 2875.2194
+ EELEC = -21315.2862 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.0745
+ Density = 0.9899
+ DV/DL = -70.9582
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 298.49 PRESS = 0.0
+ Etot = -15486.0170 EKtot = 3541.7158 EPtot = -19027.7328
+ BOND = 23.8992 ANGLE = 27.7117 DIHED = 26.3277
+ 1-4 NB = 14.8985 1-4 EEL = -680.5032 VDWAALS = 2875.2194
+ EELEC = -21315.2862 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.0745
+ Density = 0.9899
+ DV/DL = -70.9582
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 296.94 PRESS = 0.0
+ Etot = -15549.1177 EKtot = 3523.3945 EPtot = -19072.5123
+ BOND = 20.6946 ANGLE = 29.7657 DIHED = 19.0456
+ 1-4 NB = 16.3478 1-4 EEL = -679.5529 VDWAALS = 2838.7268
+ EELEC = -21317.5399 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.7171
+ Density = 0.9847
+ DV/DL = -63.5031
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 296.94 PRESS = 0.0
+ Etot = -15549.1177 EKtot = 3523.3945 EPtot = -19072.5123
+ BOND = 20.6946 ANGLE = 29.7657 DIHED = 19.0456
+ 1-4 NB = 16.3478 1-4 EEL = -679.5529 VDWAALS = 2838.7268
+ EELEC = -21317.5399 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.7171
+ Density = 0.9847
+ DV/DL = -63.5031
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 294.53 PRESS = 0.0
+ Etot = -15546.4808 EKtot = 3494.7209 EPtot = -19041.2018
+ BOND = 21.8442 ANGLE = 25.4338 DIHED = 22.5753
+ 1-4 NB = 14.7683 1-4 EEL = -676.2219 VDWAALS = 2863.2393
+ EELEC = -21312.8408 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.2461
+ Density = 0.9855
+ DV/DL = -62.2526
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 294.53 PRESS = 0.0
+ Etot = -15546.4808 EKtot = 3494.7209 EPtot = -19041.2018
+ BOND = 21.8442 ANGLE = 25.4338 DIHED = 22.5753
+ 1-4 NB = 14.7683 1-4 EEL = -676.2219 VDWAALS = 2863.2393
+ EELEC = -21312.8408 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.2461
+ Density = 0.9855
+ DV/DL = -62.2526
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 305.12 PRESS = 0.0
+ Etot = -15490.4454 EKtot = 3620.4058 EPtot = -19110.8512
+ BOND = 26.2676 ANGLE = 26.5007 DIHED = 25.4238
+ 1-4 NB = 13.0098 1-4 EEL = -673.7597 VDWAALS = 2839.8812
+ EELEC = -21368.1746 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60668.3126
+ Density = 0.9778
+ DV/DL = -63.1283
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 305.12 PRESS = 0.0
+ Etot = -15490.4449 EKtot = 3620.4062 EPtot = -19110.8512
+ BOND = 26.2676 ANGLE = 26.5007 DIHED = 25.4238
+ 1-4 NB = 13.0098 1-4 EEL = -673.7597 VDWAALS = 2839.8812
+ EELEC = -21368.1746 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60668.3126
+ Density = 0.9778
+ DV/DL = -63.1283
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 297.21 PRESS = 0.0
+ Etot = -15473.4135 EKtot = 3526.5144 EPtot = -18999.9279
+ BOND = 22.8289 ANGLE = 19.9196 DIHED = 26.8917
+ 1-4 NB = 12.2394 1-4 EEL = -672.1378 VDWAALS = 2702.2506
+ EELEC = -21111.9202 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60649.2057
+ Density = 0.9781
+ DV/DL = -61.0903
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 297.21 PRESS = 0.0
+ Etot = -15473.4135 EKtot = 3526.5144 EPtot = -18999.9279
+ BOND = 22.8289 ANGLE = 19.9196 DIHED = 26.8917
+ 1-4 NB = 12.2394 1-4 EEL = -672.1378 VDWAALS = 2702.2506
+ EELEC = -21111.9202 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60649.2057
+ Density = 0.9781
+ DV/DL = -61.0903
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 299.84 PRESS = 0.0
+ Etot = -15439.0978 EKtot = 3557.7551 EPtot = -18996.8529
+ BOND = 28.2203 ANGLE = 27.9910 DIHED = 24.9252
+ 1-4 NB = 16.2270 1-4 EEL = -679.3595 VDWAALS = 2739.7866
+ EELEC = -21154.6434 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59766.6336
+ Density = 0.9926
+ DV/DL = -63.3136
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 299.84 PRESS = 0.0
+ Etot = -15439.0978 EKtot = 3557.7551 EPtot = -18996.8529
+ BOND = 28.2203 ANGLE = 27.9910 DIHED = 24.9252
+ 1-4 NB = 16.2270 1-4 EEL = -679.3595 VDWAALS = 2739.7866
+ EELEC = -21154.6434 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59766.6336
+ Density = 0.9926
+ DV/DL = -63.3136
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 297.88 PRESS = 0.0
+ Etot = -15583.6059 EKtot = 3534.5232 EPtot = -19118.1291
+ BOND = 22.1276 ANGLE = 22.3550 DIHED = 25.9049
+ 1-4 NB = 16.4195 1-4 EEL = -683.8131 VDWAALS = 2809.4193
+ EELEC = -21330.5422 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60056.2484
+ Density = 0.9878
+ DV/DL = -61.0868
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 297.88 PRESS = 0.0
+ Etot = -15583.6059 EKtot = 3534.5232 EPtot = -19118.1291
+ BOND = 22.1276 ANGLE = 22.3550 DIHED = 25.9049
+ 1-4 NB = 16.4195 1-4 EEL = -683.8131 VDWAALS = 2809.4193
+ EELEC = -21330.5422 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60056.2484
+ Density = 0.9878
+ DV/DL = -61.0868
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 291.55 PRESS = 0.0
+ Etot = -15573.1933 EKtot = 3459.4297 EPtot = -19032.6230
+ BOND = 18.9389 ANGLE = 20.9895 DIHED = 26.0991
+ 1-4 NB = 18.8195 1-4 EEL = -682.7110 VDWAALS = 2762.6596
+ EELEC = -21197.4185 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60564.5590
+ Density = 0.9795
+ DV/DL = -65.8072
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 291.55 PRESS = 0.0
+ Etot = -15573.1933 EKtot = 3459.4297 EPtot = -19032.6230
+ BOND = 18.9389 ANGLE = 20.9895 DIHED = 26.0991
+ 1-4 NB = 18.8195 1-4 EEL = -682.7110 VDWAALS = 2762.6596
+ EELEC = -21197.4185 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60564.5590
+ Density = 0.9795
+ DV/DL = -65.8072
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 296.04 PRESS = 0.0
+ Etot = -15481.0311 EKtot = 3512.6909 EPtot = -18993.7220
+ BOND = 27.7739 ANGLE = 19.7399 DIHED = 17.4646
+ 1-4 NB = 14.4239 1-4 EEL = -673.0976 VDWAALS = 2765.7147
+ EELEC = -21165.7414 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60810.2630
+ Density = 0.9755
+ DV/DL = -67.1165
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 296.04 PRESS = 0.0
+ Etot = -15481.0311 EKtot = 3512.6909 EPtot = -18993.7220
+ BOND = 27.7739 ANGLE = 19.7399 DIHED = 17.4646
+ 1-4 NB = 14.4239 1-4 EEL = -673.0976 VDWAALS = 2765.7147
+ EELEC = -21165.7414 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60810.2630
+ Density = 0.9755
+ DV/DL = -67.1165
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 297.23 PRESS = 0.0
+ Etot = -15603.1839 EKtot = 3526.7566 EPtot = -19129.9405
+ BOND = 23.1170 ANGLE = 19.1982 DIHED = 22.4242
+ 1-4 NB = 12.9575 1-4 EEL = -672.4567 VDWAALS = 2939.9174
+ EELEC = -21475.0980 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.9781
+ Density = 0.9878
+ DV/DL = -66.6517
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 297.23 PRESS = 0.0
+ Etot = -15603.1839 EKtot = 3526.7566 EPtot = -19129.9405
+ BOND = 23.1170 ANGLE = 19.1982 DIHED = 22.4242
+ 1-4 NB = 12.9575 1-4 EEL = -672.4567 VDWAALS = 2939.9174
+ EELEC = -21475.0980 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.9781
+ Density = 0.9878
+ DV/DL = -66.6517
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 300.49 PRESS = 0.0
+ Etot = -15382.1325 EKtot = 3565.4136 EPtot = -18947.5460
+ BOND = 26.2315 ANGLE = 28.8463 DIHED = 17.6970
+ 1-4 NB = 13.8990 1-4 EEL = -681.4062 VDWAALS = 2694.0587
+ EELEC = -21046.8723 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.7901
+ Density = 0.9907
+ DV/DL = -65.5473
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 300.49 PRESS = 0.0
+ Etot = -15382.1325 EKtot = 3565.4136 EPtot = -18947.5460
+ BOND = 26.2315 ANGLE = 28.8463 DIHED = 17.6970
+ 1-4 NB = 13.8990 1-4 EEL = -681.4062 VDWAALS = 2694.0587
+ EELEC = -21046.8723 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.7901
+ Density = 0.9907
+ DV/DL = -65.5473
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 292.45 PRESS = 0.0
+ Etot = -15536.4629 EKtot = 3470.1255 EPtot = -19006.5884
+ BOND = 14.6786 ANGLE = 17.7079 DIHED = 19.2686
+ 1-4 NB = 14.6460 1-4 EEL = -668.4978 VDWAALS = 2773.6236
+ EELEC = -21178.0154 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60112.0020
+ Density = 0.9869
+ DV/DL = -66.2742
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 292.45 PRESS = 0.0
+ Etot = -15536.4629 EKtot = 3470.1255 EPtot = -19006.5884
+ BOND = 14.6786 ANGLE = 17.7079 DIHED = 19.2686
+ 1-4 NB = 14.6460 1-4 EEL = -668.4978 VDWAALS = 2773.6236
+ EELEC = -21178.0154 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60112.0020
+ Density = 0.9869
+ DV/DL = -66.2742
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 295.75 PRESS = 0.0
+ Etot = -15501.0643 EKtot = 3509.2517 EPtot = -19010.3160
+ BOND = 23.3012 ANGLE = 21.8877 DIHED = 23.6150
+ 1-4 NB = 14.0004 1-4 EEL = -678.9813 VDWAALS = 2688.1962
+ EELEC = -21102.3352 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.8321
+ Density = 0.9825
+ DV/DL = -63.8655
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 295.75 PRESS = 0.0
+ Etot = -15501.0643 EKtot = 3509.2517 EPtot = -19010.3160
+ BOND = 23.3012 ANGLE = 21.8877 DIHED = 23.6150
+ 1-4 NB = 14.0004 1-4 EEL = -678.9813 VDWAALS = 2688.1962
+ EELEC = -21102.3352 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60379.8321
+ Density = 0.9825
+ DV/DL = -63.8655
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 298.32 PRESS = 0.0
+ Etot = -15584.5839 EKtot = 3539.7048 EPtot = -19124.2888
+ BOND = 14.4426 ANGLE = 29.8509 DIHED = 28.9891
+ 1-4 NB = 13.9344 1-4 EEL = -677.3196 VDWAALS = 2743.5570
+ EELEC = -21277.7432 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60587.6982
+ Density = 0.9791
+ DV/DL = -66.2172
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 298.32 PRESS = 0.0
+ Etot = -15584.5839 EKtot = 3539.7048 EPtot = -19124.2888
+ BOND = 14.4426 ANGLE = 29.8509 DIHED = 28.9891
+ 1-4 NB = 13.9344 1-4 EEL = -677.3196 VDWAALS = 2743.5570
+ EELEC = -21277.7432 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60587.6982
+ Density = 0.9791
+ DV/DL = -66.2172
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 304.78 PRESS = 0.0
+ Etot = -15450.2848 EKtot = 3616.4258 EPtot = -19066.7106
+ BOND = 21.3897 ANGLE = 19.6992 DIHED = 27.0755
+ 1-4 NB = 13.2023 1-4 EEL = -677.0665 VDWAALS = 2763.4655
+ EELEC = -21234.4763 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60072.1749
+ Density = 0.9875
+ DV/DL = -66.5203
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 304.78 PRESS = 0.0
+ Etot = -15450.2848 EKtot = 3616.4258 EPtot = -19066.7106
+ BOND = 21.3897 ANGLE = 19.6992 DIHED = 27.0755
+ 1-4 NB = 13.2023 1-4 EEL = -677.0665 VDWAALS = 2763.4655
+ EELEC = -21234.4763 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60072.1749
+ Density = 0.9875
+ DV/DL = -66.5203
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 296.22 PRESS = 0.0
+ Etot = -15484.4479 EKtot = 3514.7488 EPtot = -18999.1967
+ BOND = 28.3255 ANGLE = 22.1738 DIHED = 21.7993
+ 1-4 NB = 15.6767 1-4 EEL = -684.6839 VDWAALS = 2773.2898
+ EELEC = -21175.7780 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60160.7667
+ Density = 0.9861
+ DV/DL = -75.3555
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 296.22 PRESS = 0.0
+ Etot = -15484.4479 EKtot = 3514.7488 EPtot = -18999.1967
+ BOND = 28.3255 ANGLE = 22.1738 DIHED = 21.7993
+ 1-4 NB = 15.6767 1-4 EEL = -684.6839 VDWAALS = 2773.2898
+ EELEC = -21175.7780 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60160.7667
+ Density = 0.9861
+ DV/DL = -75.3555
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 306.20 PRESS = 0.0
+ Etot = -15457.4487 EKtot = 3633.2520 EPtot = -19090.7006
+ BOND = 20.1674 ANGLE = 22.6045 DIHED = 20.1666
+ 1-4 NB = 14.9691 1-4 EEL = -681.6026 VDWAALS = 2772.2899
+ EELEC = -21259.2955 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.9465
+ Density = 0.9878
+ DV/DL = -66.7708
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 306.20 PRESS = 0.0
+ Etot = -15457.4482 EKtot = 3633.2524 EPtot = -19090.7006
+ BOND = 20.1674 ANGLE = 22.6045 DIHED = 20.1666
+ 1-4 NB = 14.9691 1-4 EEL = -681.6026 VDWAALS = 2772.2899
+ EELEC = -21259.2955 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.9465
+ Density = 0.9878
+ DV/DL = -66.7708
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 295.62 PRESS = 0.0
+ Etot = -15604.0025 EKtot = 3507.6621 EPtot = -19111.6646
+ BOND = 16.0181 ANGLE = 27.6964 DIHED = 17.4198
+ 1-4 NB = 14.0337 1-4 EEL = -680.0788 VDWAALS = 2836.7974
+ EELEC = -21343.5511 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60162.0733
+ Density = 0.9861
+ DV/DL = -55.3105
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 295.62 PRESS = 0.0
+ Etot = -15604.0025 EKtot = 3507.6621 EPtot = -19111.6646
+ BOND = 16.0181 ANGLE = 27.6964 DIHED = 17.4198
+ 1-4 NB = 14.0337 1-4 EEL = -680.0788 VDWAALS = 2836.7974
+ EELEC = -21343.5511 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60162.0733
+ Density = 0.9861
+ DV/DL = -55.3105
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 292.83 PRESS = 0.0
+ Etot = -15638.0477 EKtot = 3474.5374 EPtot = -19112.5850
+ BOND = 18.9030 ANGLE = 30.6618 DIHED = 22.6535
+ 1-4 NB = 13.9459 1-4 EEL = -675.8506 VDWAALS = 2745.9419
+ EELEC = -21268.8405 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.3639
+ Density = 0.9854
+ DV/DL = -68.3518
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 292.83 PRESS = 0.0
+ Etot = -15638.0477 EKtot = 3474.5374 EPtot = -19112.5850
+ BOND = 18.9030 ANGLE = 30.6618 DIHED = 22.6535
+ 1-4 NB = 13.9459 1-4 EEL = -675.8506 VDWAALS = 2745.9419
+ EELEC = -21268.8405 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60201.3639
+ Density = 0.9854
+ DV/DL = -68.3518
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 299.34 PRESS = 0.0
+ Etot = -15535.4713 EKtot = 3551.8398 EPtot = -19087.3111
+ BOND = 16.9385 ANGLE = 18.2875 DIHED = 29.8974
+ 1-4 NB = 16.4331 1-4 EEL = -673.8928 VDWAALS = 2936.1423
+ EELEC = -21431.1170 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.9157
+ Density = 0.9910
+ DV/DL = -66.8309
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 299.34 PRESS = 0.0
+ Etot = -15535.4713 EKtot = 3551.8398 EPtot = -19087.3111
+ BOND = 16.9385 ANGLE = 18.2875 DIHED = 29.8974
+ 1-4 NB = 16.4331 1-4 EEL = -673.8928 VDWAALS = 2936.1423
+ EELEC = -21431.1170 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.9157
+ Density = 0.9910
+ DV/DL = -66.8309
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 294.88 PRESS = 0.0
+ Etot = -15618.2072 EKtot = 3498.8813 EPtot = -19117.0886
+ BOND = 20.4203 ANGLE = 21.0396 DIHED = 28.1845
+ 1-4 NB = 15.4938 1-4 EEL = -682.3684 VDWAALS = 2789.8983
+ EELEC = -21309.7565 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59653.8771
+ Density = 0.9945
+ DV/DL = -72.7586
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 294.88 PRESS = 0.0
+ Etot = -15618.2072 EKtot = 3498.8813 EPtot = -19117.0886
+ BOND = 20.4203 ANGLE = 21.0396 DIHED = 28.1845
+ 1-4 NB = 15.4938 1-4 EEL = -682.3684 VDWAALS = 2789.8983
+ EELEC = -21309.7565 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59653.8771
+ Density = 0.9945
+ DV/DL = -72.7586
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 294.31 PRESS = 0.0
+ Etot = -15479.3252 EKtot = 3492.1619 EPtot = -18971.4871
+ BOND = 17.7176 ANGLE = 21.9720 DIHED = 32.2144
+ 1-4 NB = 16.4636 1-4 EEL = -678.0683 VDWAALS = 2796.2479
+ EELEC = -21178.0343 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60579.7764
+ Density = 0.9793
+ DV/DL = -63.5721
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 294.31 PRESS = 0.0
+ Etot = -15479.3252 EKtot = 3492.1619 EPtot = -18971.4871
+ BOND = 17.7176 ANGLE = 21.9720 DIHED = 32.2144
+ 1-4 NB = 16.4636 1-4 EEL = -678.0683 VDWAALS = 2796.2479
+ EELEC = -21178.0343 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60579.7764
+ Density = 0.9793
+ DV/DL = -63.5721
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 295.70 PRESS = 0.0
+ Etot = -15478.6592 EKtot = 3508.6323 EPtot = -18987.2916
+ BOND = 24.9431 ANGLE = 24.5589 DIHED = 17.2784
+ 1-4 NB = 16.5152 1-4 EEL = -674.9524 VDWAALS = 2747.4728
+ EELEC = -21143.1075 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60793.7132
+ Density = 0.9758
+ DV/DL = -62.4865
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 295.70 PRESS = 0.0
+ Etot = -15478.6592 EKtot = 3508.6323 EPtot = -18987.2916
+ BOND = 24.9431 ANGLE = 24.5589 DIHED = 17.2784
+ 1-4 NB = 16.5152 1-4 EEL = -674.9524 VDWAALS = 2747.4728
+ EELEC = -21143.1075 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60793.7132
+ Density = 0.9758
+ DV/DL = -62.4865
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 303.03 PRESS = 0.0
+ Etot = -15406.2215 EKtot = 3595.5615 EPtot = -19001.7831
+ BOND = 22.0609 ANGLE = 25.9719 DIHED = 25.4755
+ 1-4 NB = 15.3936 1-4 EEL = -684.2401 VDWAALS = 2792.9005
+ EELEC = -21199.3454 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60690.0709
+ Density = 0.9775
+ DV/DL = -65.0303
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 303.03 PRESS = 0.0
+ Etot = -15406.2215 EKtot = 3595.5615 EPtot = -19001.7831
+ BOND = 22.0609 ANGLE = 25.9719 DIHED = 25.4755
+ 1-4 NB = 15.3936 1-4 EEL = -684.2401 VDWAALS = 2792.9005
+ EELEC = -21199.3454 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60690.0709
+ Density = 0.9775
+ DV/DL = -65.0303
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 301.63 PRESS = 0.0
+ Etot = -15544.4613 EKtot = 3578.9509 EPtot = -19123.4123
+ BOND = 18.4137 ANGLE = 20.5358 DIHED = 23.0994
+ 1-4 NB = 14.3931 1-4 EEL = -679.1345 VDWAALS = 2860.4791
+ EELEC = -21381.1988 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.7012
+ Density = 0.9907
+ DV/DL = -74.2244
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 301.63 PRESS = 0.0
+ Etot = -15544.4613 EKtot = 3578.9509 EPtot = -19123.4123
+ BOND = 18.4137 ANGLE = 20.5358 DIHED = 23.0994
+ 1-4 NB = 14.3931 1-4 EEL = -679.1345 VDWAALS = 2860.4791
+ EELEC = -21381.1988 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59882.7012
+ Density = 0.9907
+ DV/DL = -74.2244
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.73 PRESS = 0.0
+ Etot = -15521.1874 EKtot = 3532.7067 EPtot = -19053.8940
+ BOND = 21.2432 ANGLE = 24.2758 DIHED = 22.3131
+ 1-4 NB = 15.5535 1-4 EEL = -678.3638 VDWAALS = 2779.3866
+ EELEC = -21238.3024 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60126.6406
+ Density = 0.9867
+ DV/DL = -65.6253
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.75 PRESS = 0.0
+ Etot = 78.4271 EKtot = 44.4722 EPtot = 66.0145
+ BOND = 4.1937 ANGLE = 4.0627 DIHED = 3.7003
+ 1-4 NB = 1.4719 1-4 EEL = 4.3819 VDWAALS = 65.3344
+ EELEC = 103.9203 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 297.0180
+ Density = 0.0049
+ DV/DL = 4.2501
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.73 PRESS = 0.0
+ Etot = -15521.1874 EKtot = 3532.7067 EPtot = -19053.8940
+ BOND = 21.2432 ANGLE = 24.2758 DIHED = 22.3131
+ 1-4 NB = 15.5535 1-4 EEL = -678.3638 VDWAALS = 2779.3866
+ EELEC = -21238.3024 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60126.6406
+ Density = 0.9867
+ DV/DL = -65.6253
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.75 PRESS = 0.0
+ Etot = 78.4271 EKtot = 44.4722 EPtot = 66.0145
+ BOND = 4.1937 ANGLE = 4.0627 DIHED = 3.7003
+ 1-4 NB = 1.4719 1-4 EEL = 4.3819 VDWAALS = 65.3344
+ EELEC = 103.9203 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 297.0180
+ Density = 0.0049
+ DV/DL = 4.2501
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.75 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -64.9669
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -64.9669
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 300.58 PRESS = 0.0
+ Etot = -15428.1276 EKtot = 3566.5627 EPtot = -18994.6903
+ BOND = 23.9083 ANGLE = 27.7795 DIHED = 24.7034
+ 1-4 NB = 13.1398 1-4 EEL = -675.8547 VDWAALS = 2893.1729
+ EELEC = -21301.5394 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59381.4745
+ Density = 0.9990
+ DV/DL = -65.6367
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 300.58 PRESS = 0.0
+ Etot = -15428.1276 EKtot = 3566.5627 EPtot = -18994.6903
+ BOND = 23.9083 ANGLE = 27.7795 DIHED = 24.7034
+ 1-4 NB = 13.1398 1-4 EEL = -675.8547 VDWAALS = 2893.1729
+ EELEC = -21301.5394 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59381.4745
+ Density = 0.9990
+ DV/DL = -65.6367
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 298.64 PRESS = 0.0
+ Etot = -15579.9213 EKtot = 3543.5642 EPtot = -19123.4855
+ BOND = 18.0361 ANGLE = 16.5489 DIHED = 25.9394
+ 1-4 NB = 17.9273 1-4 EEL = -683.5721 VDWAALS = 2858.7459
+ EELEC = -21377.1110 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59627.4272
+ Density = 0.9949
+ DV/DL = -65.2616
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 298.64 PRESS = 0.0
+ Etot = -15579.9213 EKtot = 3543.5642 EPtot = -19123.4855
+ BOND = 18.0361 ANGLE = 16.5489 DIHED = 25.9394
+ 1-4 NB = 17.9273 1-4 EEL = -683.5721 VDWAALS = 2858.7459
+ EELEC = -21377.1110 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59627.4272
+ Density = 0.9949
+ DV/DL = -65.2616
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 302.50 PRESS = 0.0
+ Etot = -15495.5684 EKtot = 3589.2930 EPtot = -19084.8614
+ BOND = 23.1010 ANGLE = 24.5612 DIHED = 26.3000
+ 1-4 NB = 13.7899 1-4 EEL = -678.9046 VDWAALS = 2805.5258
+ EELEC = -21299.2346 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59886.2287
+ Density = 0.9906
+ DV/DL = -68.5360
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 302.50 PRESS = 0.0
+ Etot = -15495.5684 EKtot = 3589.2930 EPtot = -19084.8614
+ BOND = 23.1010 ANGLE = 24.5612 DIHED = 26.3000
+ 1-4 NB = 13.7899 1-4 EEL = -678.9046 VDWAALS = 2805.5258
+ EELEC = -21299.2346 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59886.2287
+ Density = 0.9906
+ DV/DL = -68.5360
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 298.94 PRESS = 0.0
+ Etot = -15586.8472 EKtot = 3547.1174 EPtot = -19133.9646
+ BOND = 12.5305 ANGLE = 25.3728 DIHED = 21.3515
+ 1-4 NB = 14.1557 1-4 EEL = -676.4657 VDWAALS = 2825.7526
+ EELEC = -21356.6620 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.9106
+ Density = 0.9816
+ DV/DL = -70.1176
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 298.94 PRESS = 0.0
+ Etot = -15586.8472 EKtot = 3547.1174 EPtot = -19133.9646
+ BOND = 12.5305 ANGLE = 25.3728 DIHED = 21.3515
+ 1-4 NB = 14.1557 1-4 EEL = -676.4657 VDWAALS = 2825.7526
+ EELEC = -21356.6620 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.9106
+ Density = 0.9816
+ DV/DL = -70.1176
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 287.83 PRESS = 0.0
+ Etot = -15657.4594 EKtot = 3415.2305 EPtot = -19072.6898
+ BOND = 21.6487 ANGLE = 29.7995 DIHED = 20.5262
+ 1-4 NB = 14.5026 1-4 EEL = -679.5967 VDWAALS = 2788.3039
+ EELEC = -21267.8740 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59415.7869
+ Density = 0.9984
+ DV/DL = -62.2556
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 287.83 PRESS = 0.0
+ Etot = -15657.4594 EKtot = 3415.2305 EPtot = -19072.6898
+ BOND = 21.6487 ANGLE = 29.7995 DIHED = 20.5262
+ 1-4 NB = 14.5026 1-4 EEL = -679.5967 VDWAALS = 2788.3039
+ EELEC = -21267.8740 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59415.7869
+ Density = 0.9984
+ DV/DL = -62.2556
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 303.23 PRESS = 0.0
+ Etot = -15512.6309 EKtot = 3598.0225 EPtot = -19110.6534
+ BOND = 19.8483 ANGLE = 26.7952 DIHED = 22.9229
+ 1-4 NB = 13.0582 1-4 EEL = -676.4321 VDWAALS = 2879.0194
+ EELEC = -21395.8653 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59587.4417
+ Density = 0.9956
+ DV/DL = -67.1024
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 303.23 PRESS = 0.0
+ Etot = -15512.6309 EKtot = 3598.0225 EPtot = -19110.6534
+ BOND = 19.8483 ANGLE = 26.7952 DIHED = 22.9229
+ 1-4 NB = 13.0582 1-4 EEL = -676.4321 VDWAALS = 2879.0194
+ EELEC = -21395.8653 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59587.4417
+ Density = 0.9956
+ DV/DL = -67.1024
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 300.27 PRESS = 0.0
+ Etot = -15527.8172 EKtot = 3562.9077 EPtot = -19090.7250
+ BOND = 18.9970 ANGLE = 20.9124 DIHED = 22.4539
+ 1-4 NB = 18.5064 1-4 EEL = -684.7476 VDWAALS = 2763.3944
+ EELEC = -21250.2414 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59957.2355
+ Density = 0.9894
+ DV/DL = -69.8620
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 300.27 PRESS = 0.0
+ Etot = -15527.8172 EKtot = 3562.9077 EPtot = -19090.7250
+ BOND = 18.9970 ANGLE = 20.9124 DIHED = 22.4539
+ 1-4 NB = 18.5064 1-4 EEL = -684.7476 VDWAALS = 2763.3944
+ EELEC = -21250.2414 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59957.2355
+ Density = 0.9894
+ DV/DL = -69.8620
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 294.61 PRESS = 0.0
+ Etot = -15535.4227 EKtot = 3495.6462 EPtot = -19031.0689
+ BOND = 20.1183 ANGLE = 17.4674 DIHED = 22.4664
+ 1-4 NB = 15.1937 1-4 EEL = -673.4257 VDWAALS = 2684.5086
+ EELEC = -21117.3976 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.5364
+ Density = 0.9867
+ DV/DL = -63.8416
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 294.61 PRESS = 0.0
+ Etot = -15535.4227 EKtot = 3495.6462 EPtot = -19031.0689
+ BOND = 20.1183 ANGLE = 17.4674 DIHED = 22.4664
+ 1-4 NB = 15.1937 1-4 EEL = -673.4257 VDWAALS = 2684.5086
+ EELEC = -21117.3976 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.5364
+ Density = 0.9867
+ DV/DL = -63.8416
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 295.24 PRESS = 0.0
+ Etot = -15578.1007 EKtot = 3503.1846 EPtot = -19081.2853
+ BOND = 18.5352 ANGLE = 20.0947 DIHED = 19.7868
+ 1-4 NB = 16.0831 1-4 EEL = -673.7015 VDWAALS = 2899.2378
+ EELEC = -21381.3215 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60000.2031
+ Density = 0.9887
+ DV/DL = -67.6420
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 295.24 PRESS = 0.0
+ Etot = -15578.1007 EKtot = 3503.1846 EPtot = -19081.2853
+ BOND = 18.5352 ANGLE = 20.0947 DIHED = 19.7868
+ 1-4 NB = 16.0831 1-4 EEL = -673.7015 VDWAALS = 2899.2378
+ EELEC = -21381.3215 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60000.2031
+ Density = 0.9887
+ DV/DL = -67.6420
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 295.28 PRESS = 0.0
+ Etot = -15441.6707 EKtot = 3503.6987 EPtot = -18945.3694
+ BOND = 24.1088 ANGLE = 26.1146 DIHED = 28.3688
+ 1-4 NB = 14.9498 1-4 EEL = -675.8778 VDWAALS = 2827.2504
+ EELEC = -21190.2841 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.6573
+ Density = 0.9892
+ DV/DL = -64.7752
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 295.28 PRESS = 0.0
+ Etot = -15441.6707 EKtot = 3503.6987 EPtot = -18945.3694
+ BOND = 24.1088 ANGLE = 26.1146 DIHED = 28.3688
+ 1-4 NB = 14.9498 1-4 EEL = -675.8778 VDWAALS = 2827.2504
+ EELEC = -21190.2841 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.6573
+ Density = 0.9892
+ DV/DL = -64.7752
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 303.43 PRESS = 0.0
+ Etot = -15361.5395 EKtot = 3600.4009 EPtot = -18961.9403
+ BOND = 26.3087 ANGLE = 23.3030 DIHED = 20.8836
+ 1-4 NB = 17.0841 1-4 EEL = -684.4584 VDWAALS = 2852.0455
+ EELEC = -21217.1068 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.1625
+ Density = 0.9884
+ DV/DL = -67.6124
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 303.43 PRESS = 0.0
+ Etot = -15361.5395 EKtot = 3600.4009 EPtot = -18961.9403
+ BOND = 26.3087 ANGLE = 23.3030 DIHED = 20.8836
+ 1-4 NB = 17.0841 1-4 EEL = -684.4584 VDWAALS = 2852.0455
+ EELEC = -21217.1068 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.1625
+ Density = 0.9884
+ DV/DL = -67.6124
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 295.43 PRESS = 0.0
+ Etot = -15470.9516 EKtot = 3505.4065 EPtot = -18976.3581
+ BOND = 16.7477 ANGLE = 23.7936 DIHED = 17.7753
+ 1-4 NB = 14.4694 1-4 EEL = -671.4818 VDWAALS = 2808.6359
+ EELEC = -21186.2982 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.3601
+ Density = 0.9881
+ DV/DL = -66.2750
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 295.43 PRESS = 0.0
+ Etot = -15470.9516 EKtot = 3505.4065 EPtot = -18976.3581
+ BOND = 16.7477 ANGLE = 23.7936 DIHED = 17.7753
+ 1-4 NB = 14.4694 1-4 EEL = -671.4818 VDWAALS = 2808.6359
+ EELEC = -21186.2982 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60038.3601
+ Density = 0.9881
+ DV/DL = -66.2750
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 296.66 PRESS = 0.0
+ Etot = -15557.6490 EKtot = 3519.9788 EPtot = -19077.6278
+ BOND = 20.7846 ANGLE = 27.5091 DIHED = 26.2591
+ 1-4 NB = 16.0439 1-4 EEL = -682.4088 VDWAALS = 2745.2093
+ EELEC = -21231.0250 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60189.4778
+ Density = 0.9856
+ DV/DL = -65.1012
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 296.66 PRESS = 0.0
+ Etot = -15557.6490 EKtot = 3519.9788 EPtot = -19077.6278
+ BOND = 20.7846 ANGLE = 27.5091 DIHED = 26.2591
+ 1-4 NB = 16.0439 1-4 EEL = -682.4088 VDWAALS = 2745.2093
+ EELEC = -21231.0250 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60189.4778
+ Density = 0.9856
+ DV/DL = -65.1012
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 302.09 PRESS = 0.0
+ Etot = -15424.4419 EKtot = 3584.3965 EPtot = -19008.8384
+ BOND = 21.4729 ANGLE = 25.6710 DIHED = 23.0443
+ 1-4 NB = 16.3822 1-4 EEL = -681.9144 VDWAALS = 2853.1247
+ EELEC = -21266.6191 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60120.7575
+ Density = 0.9867
+ DV/DL = -60.8977
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 302.09 PRESS = 0.0
+ Etot = -15424.4419 EKtot = 3584.3965 EPtot = -19008.8384
+ BOND = 21.4729 ANGLE = 25.6710 DIHED = 23.0443
+ 1-4 NB = 16.3822 1-4 EEL = -681.9144 VDWAALS = 2853.1247
+ EELEC = -21266.6191 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60120.7575
+ Density = 0.9867
+ DV/DL = -60.8977
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 291.52 PRESS = 0.0
+ Etot = -15507.6685 EKtot = 3459.0759 EPtot = -18966.7444
+ BOND = 15.1295 ANGLE = 20.0598 DIHED = 26.8056
+ 1-4 NB = 16.2592 1-4 EEL = -676.2120 VDWAALS = 2789.0936
+ EELEC = -21157.8802 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60397.4021
+ Density = 0.9822
+ DV/DL = -60.4373
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 291.52 PRESS = 0.0
+ Etot = -15507.6685 EKtot = 3459.0759 EPtot = -18966.7444
+ BOND = 15.1295 ANGLE = 20.0598 DIHED = 26.8056
+ 1-4 NB = 16.2592 1-4 EEL = -676.2120 VDWAALS = 2789.0936
+ EELEC = -21157.8802 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60397.4021
+ Density = 0.9822
+ DV/DL = -60.4373
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 297.37 PRESS = 0.0
+ Etot = -15453.0941 EKtot = 3528.4792 EPtot = -18981.5734
+ BOND = 20.5442 ANGLE = 22.7221 DIHED = 24.0294
+ 1-4 NB = 12.9783 1-4 EEL = -671.8987 VDWAALS = 2669.9073
+ EELEC = -21059.8559 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59940.7381
+ Density = 0.9897
+ DV/DL = -77.8451
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 297.37 PRESS = 0.0
+ Etot = -15453.0941 EKtot = 3528.4792 EPtot = -18981.5734
+ BOND = 20.5442 ANGLE = 22.7221 DIHED = 24.0294
+ 1-4 NB = 12.9783 1-4 EEL = -671.8987 VDWAALS = 2669.9073
+ EELEC = -21059.8559 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59940.7381
+ Density = 0.9897
+ DV/DL = -77.8451
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 302.15 PRESS = 0.0
+ Etot = -15512.1015 EKtot = 3585.1836 EPtot = -19097.2851
+ BOND = 23.5710 ANGLE = 22.7068 DIHED = 24.5685
+ 1-4 NB = 17.8674 1-4 EEL = -680.7683 VDWAALS = 2748.9027
+ EELEC = -21254.1332 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59753.7950
+ Density = 0.9928
+ DV/DL = -67.2515
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 302.15 PRESS = 0.0
+ Etot = -15512.1015 EKtot = 3585.1836 EPtot = -19097.2851
+ BOND = 23.5710 ANGLE = 22.7068 DIHED = 24.5685
+ 1-4 NB = 17.8674 1-4 EEL = -680.7683 VDWAALS = 2748.9027
+ EELEC = -21254.1332 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59753.7950
+ Density = 0.9928
+ DV/DL = -67.2515
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 295.70 PRESS = 0.0
+ Etot = -15571.4665 EKtot = 3508.5930 EPtot = -19080.0596
+ BOND = 19.0632 ANGLE = 27.2490 DIHED = 21.1780
+ 1-4 NB = 15.0996 1-4 EEL = -676.1037 VDWAALS = 2771.7060
+ EELEC = -21258.2518 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60243.5817
+ Density = 0.9847
+ DV/DL = -68.9479
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 295.70 PRESS = 0.0
+ Etot = -15571.4665 EKtot = 3508.5930 EPtot = -19080.0596
+ BOND = 19.0632 ANGLE = 27.2490 DIHED = 21.1780
+ 1-4 NB = 15.0996 1-4 EEL = -676.1037 VDWAALS = 2771.7060
+ EELEC = -21258.2518 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60243.5817
+ Density = 0.9847
+ DV/DL = -68.9479
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 302.93 PRESS = 0.0
+ Etot = -15458.2540 EKtot = 3594.4690 EPtot = -19052.7230
+ BOND = 18.9591 ANGLE = 26.9824 DIHED = 23.3529
+ 1-4 NB = 13.6397 1-4 EEL = -674.9320 VDWAALS = 2584.7979
+ EELEC = -21045.5229 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60495.7349
+ Density = 0.9806
+ DV/DL = -64.1131
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 302.93 PRESS = 0.0
+ Etot = -15458.2543 EKtot = 3594.4688 EPtot = -19052.7230
+ BOND = 18.9591 ANGLE = 26.9824 DIHED = 23.3529
+ 1-4 NB = 13.6397 1-4 EEL = -674.9320 VDWAALS = 2584.7979
+ EELEC = -21045.5229 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60495.7349
+ Density = 0.9806
+ DV/DL = -64.1131
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 302.89 PRESS = 0.0
+ Etot = -15490.5934 EKtot = 3593.9832 EPtot = -19084.5765
+ BOND = 16.2419 ANGLE = 20.2746 DIHED = 25.9910
+ 1-4 NB = 19.2069 1-4 EEL = -682.5544 VDWAALS = 2854.4387
+ EELEC = -21338.1753 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60322.7186
+ Density = 0.9834
+ DV/DL = -64.2721
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 302.89 PRESS = 0.0
+ Etot = -15490.5934 EKtot = 3593.9832 EPtot = -19084.5765
+ BOND = 16.2419 ANGLE = 20.2746 DIHED = 25.9910
+ 1-4 NB = 19.2069 1-4 EEL = -682.5544 VDWAALS = 2854.4387
+ EELEC = -21338.1753 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60322.7186
+ Density = 0.9834
+ DV/DL = -64.2721
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 298.14 PRESS = 0.0
+ Etot = -15501.2097 EKtot = 3537.5688 EPtot = -19038.7785
+ BOND = 20.5462 ANGLE = 24.6816 DIHED = 20.3810
+ 1-4 NB = 14.4634 1-4 EEL = -676.4113 VDWAALS = 2910.3382
+ EELEC = -21352.7777 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.0682
+ Density = 0.9836
+ DV/DL = -63.4902
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 298.14 PRESS = 0.0
+ Etot = -15501.2097 EKtot = 3537.5688 EPtot = -19038.7785
+ BOND = 20.5462 ANGLE = 24.6816 DIHED = 20.3810
+ 1-4 NB = 14.4634 1-4 EEL = -676.4113 VDWAALS = 2910.3382
+ EELEC = -21352.7777 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.0682
+ Density = 0.9836
+ DV/DL = -63.4902
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 301.58 PRESS = 0.0
+ Etot = -15519.4104 EKtot = 3578.4414 EPtot = -19097.8518
+ BOND = 26.9580 ANGLE = 27.8325 DIHED = 18.6701
+ 1-4 NB = 16.5896 1-4 EEL = -683.1346 VDWAALS = 2785.2611
+ EELEC = -21290.0284 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.2985
+ Density = 0.9887
+ DV/DL = -66.7184
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 301.58 PRESS = 0.0
+ Etot = -15519.4104 EKtot = 3578.4414 EPtot = -19097.8518
+ BOND = 26.9580 ANGLE = 27.8325 DIHED = 18.6701
+ 1-4 NB = 16.5896 1-4 EEL = -683.1346 VDWAALS = 2785.2611
+ EELEC = -21290.0284 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60004.2985
+ Density = 0.9887
+ DV/DL = -66.7184
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 296.64 PRESS = 0.0
+ Etot = -15445.2092 EKtot = 3519.7942 EPtot = -18965.0033
+ BOND = 16.9537 ANGLE = 32.0780 DIHED = 20.9148
+ 1-4 NB = 15.7993 1-4 EEL = -683.1650 VDWAALS = 2777.7846
+ EELEC = -21145.3688 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.4208
+ Density = 0.9885
+ DV/DL = -66.4850
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 296.64 PRESS = 0.0
+ Etot = -15445.2092 EKtot = 3519.7942 EPtot = -18965.0033
+ BOND = 16.9537 ANGLE = 32.0780 DIHED = 20.9148
+ 1-4 NB = 15.7993 1-4 EEL = -683.1650 VDWAALS = 2777.7846
+ EELEC = -21145.3688 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.4208
+ Density = 0.9885
+ DV/DL = -66.4850
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 298.88 PRESS = 0.0
+ Etot = -15388.3696 EKtot = 3546.3423 EPtot = -18934.7118
+ BOND = 22.9639 ANGLE = 31.3807 DIHED = 18.7274
+ 1-4 NB = 16.5895 1-4 EEL = -679.9017 VDWAALS = 2763.2407
+ EELEC = -21107.7124 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60487.0953
+ Density = 0.9808
+ DV/DL = -65.4108
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 298.88 PRESS = 0.0
+ Etot = -15388.3696 EKtot = 3546.3423 EPtot = -18934.7118
+ BOND = 22.9639 ANGLE = 31.3807 DIHED = 18.7274
+ 1-4 NB = 16.5895 1-4 EEL = -679.9017 VDWAALS = 2763.2407
+ EELEC = -21107.7124 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60487.0953
+ Density = 0.9808
+ DV/DL = -65.4108
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 297.17 PRESS = 0.0
+ Etot = -15506.2151 EKtot = 3526.1333 EPtot = -19032.3484
+ BOND = 14.4251 ANGLE = 24.3078 DIHED = 23.4982
+ 1-4 NB = 14.7713 1-4 EEL = -674.4098 VDWAALS = 2753.7540
+ EELEC = -21188.6952 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60488.4597
+ Density = 0.9807
+ DV/DL = -67.4180
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 297.17 PRESS = 0.0
+ Etot = -15506.2151 EKtot = 3526.1333 EPtot = -19032.3484
+ BOND = 14.4251 ANGLE = 24.3078 DIHED = 23.4982
+ 1-4 NB = 14.7713 1-4 EEL = -674.4098 VDWAALS = 2753.7540
+ EELEC = -21188.6952 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60488.4597
+ Density = 0.9807
+ DV/DL = -67.4180
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 292.72 PRESS = 0.0
+ Etot = -15567.6764 EKtot = 3473.2561 EPtot = -19040.9325
+ BOND = 22.1245 ANGLE = 27.3177 DIHED = 19.1614
+ 1-4 NB = 17.5188 1-4 EEL = -673.7851 VDWAALS = 2790.4950
+ EELEC = -21243.7649 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60287.2631
+ Density = 0.9840
+ DV/DL = -69.7716
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 292.72 PRESS = 0.0
+ Etot = -15567.6764 EKtot = 3473.2561 EPtot = -19040.9325
+ BOND = 22.1245 ANGLE = 27.3177 DIHED = 19.1614
+ 1-4 NB = 17.5188 1-4 EEL = -673.7851 VDWAALS = 2790.4950
+ EELEC = -21243.7649 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60287.2631
+ Density = 0.9840
+ DV/DL = -69.7716
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 298.76 PRESS = 0.0
+ Etot = -15420.7312 EKtot = 3544.9482 EPtot = -18965.6795
+ BOND = 17.5259 ANGLE = 22.1920 DIHED = 24.1869
+ 1-4 NB = 13.2262 1-4 EEL = -676.1722 VDWAALS = 2822.8435
+ EELEC = -21189.4817 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59545.0706
+ Density = 0.9963
+ DV/DL = -67.8455
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 298.76 PRESS = 0.0
+ Etot = -15420.7312 EKtot = 3544.9482 EPtot = -18965.6795
+ BOND = 17.5259 ANGLE = 22.1920 DIHED = 24.1869
+ 1-4 NB = 13.2262 1-4 EEL = -676.1722 VDWAALS = 2822.8435
+ EELEC = -21189.4817 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59545.0706
+ Density = 0.9963
+ DV/DL = -67.8455
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 295.86 PRESS = 0.0
+ Etot = -15553.4915 EKtot = 3510.5688 EPtot = -19064.0603
+ BOND = 28.9725 ANGLE = 28.7789 DIHED = 21.6886
+ 1-4 NB = 11.3765 1-4 EEL = -674.6695 VDWAALS = 2803.2449
+ EELEC = -21283.4523 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59745.1448
+ Density = 0.9929
+ DV/DL = -62.4349
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 295.86 PRESS = 0.0
+ Etot = -15553.4915 EKtot = 3510.5688 EPtot = -19064.0603
+ BOND = 28.9725 ANGLE = 28.7789 DIHED = 21.6886
+ 1-4 NB = 11.3765 1-4 EEL = -674.6695 VDWAALS = 2803.2449
+ EELEC = -21283.4523 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59745.1448
+ Density = 0.9929
+ DV/DL = -62.4349
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 294.00 PRESS = 0.0
+ Etot = -15639.2200 EKtot = 3488.5203 EPtot = -19127.7403
+ BOND = 16.5933 ANGLE = 22.5581 DIHED = 26.1924
+ 1-4 NB = 16.3221 1-4 EEL = -685.9588 VDWAALS = 2812.9601
+ EELEC = -21336.4075 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.8231
+ Density = 0.9913
+ DV/DL = -63.9144
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 294.00 PRESS = 0.0
+ Etot = -15639.2200 EKtot = 3488.5203 EPtot = -19127.7403
+ BOND = 16.5933 ANGLE = 22.5581 DIHED = 26.1924
+ 1-4 NB = 16.3221 1-4 EEL = -685.9588 VDWAALS = 2812.9601
+ EELEC = -21336.4075 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.8231
+ Density = 0.9913
+ DV/DL = -63.9144
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 297.69 PRESS = 0.0
+ Etot = -15515.3210 EKtot = 3532.2729 EPtot = -19047.5940
+ BOND = 17.1130 ANGLE = 27.0611 DIHED = 24.1563
+ 1-4 NB = 14.3790 1-4 EEL = -675.9176 VDWAALS = 2787.2414
+ EELEC = -21241.6272 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59757.4982
+ Density = 0.9927
+ DV/DL = -73.1780
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 297.69 PRESS = 0.0
+ Etot = -15515.3210 EKtot = 3532.2729 EPtot = -19047.5940
+ BOND = 17.1130 ANGLE = 27.0611 DIHED = 24.1563
+ 1-4 NB = 14.3790 1-4 EEL = -675.9176 VDWAALS = 2787.2414
+ EELEC = -21241.6272 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59757.4982
+ Density = 0.9927
+ DV/DL = -73.1780
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 291.79 PRESS = 0.0
+ Etot = -15570.6000 EKtot = 3462.2256 EPtot = -19032.8256
+ BOND = 21.6579 ANGLE = 24.3827 DIHED = 20.3863
+ 1-4 NB = 12.9779 1-4 EEL = -675.8595 VDWAALS = 2799.9488
+ EELEC = -21236.3197 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59477.3897
+ Density = 0.9974
+ DV/DL = -73.3819
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 291.79 PRESS = 0.0
+ Etot = -15570.6000 EKtot = 3462.2256 EPtot = -19032.8256
+ BOND = 21.6579 ANGLE = 24.3827 DIHED = 20.3863
+ 1-4 NB = 12.9779 1-4 EEL = -675.8595 VDWAALS = 2799.9488
+ EELEC = -21236.3197 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59477.3897
+ Density = 0.9974
+ DV/DL = -73.3819
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 301.08 PRESS = 0.0
+ Etot = -15476.6752 EKtot = 3572.5068 EPtot = -19049.1821
+ BOND = 21.8630 ANGLE = 23.8251 DIHED = 21.9034
+ 1-4 NB = 19.4521 1-4 EEL = -682.4140 VDWAALS = 2683.9606
+ EELEC = -21137.7724 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.0269
+ Density = 0.9872
+ DV/DL = -61.1230
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 301.08 PRESS = 0.0
+ Etot = -15476.6752 EKtot = 3572.5068 EPtot = -19049.1821
+ BOND = 21.8630 ANGLE = 23.8251 DIHED = 21.9034
+ 1-4 NB = 19.4521 1-4 EEL = -682.4140 VDWAALS = 2683.9606
+ EELEC = -21137.7724 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60091.0269
+ Density = 0.9872
+ DV/DL = -61.1230
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 298.23 PRESS = 0.0
+ Etot = -15556.3855 EKtot = 3538.6028 EPtot = -19094.9883
+ BOND = 22.7368 ANGLE = 28.7860 DIHED = 27.7532
+ 1-4 NB = 14.3784 1-4 EEL = -680.2113 VDWAALS = 2808.4171
+ EELEC = -21316.8485 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.2631
+ Density = 0.9889
+ DV/DL = -57.7544
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 298.23 PRESS = 0.0
+ Etot = -15556.3855 EKtot = 3538.6028 EPtot = -19094.9883
+ BOND = 22.7368 ANGLE = 28.7860 DIHED = 27.7532
+ 1-4 NB = 14.3784 1-4 EEL = -680.2113 VDWAALS = 2808.4171
+ EELEC = -21316.8485 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.2631
+ Density = 0.9889
+ DV/DL = -57.7544
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 296.35 PRESS = 0.0
+ Etot = -15560.0394 EKtot = 3516.3462 EPtot = -19076.3856
+ BOND = 19.8978 ANGLE = 21.0877 DIHED = 23.5008
+ 1-4 NB = 13.8904 1-4 EEL = -679.9331 VDWAALS = 2726.8285
+ EELEC = -21201.6577 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.5514
+ Density = 0.9901
+ DV/DL = -63.7994
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 296.35 PRESS = 0.0
+ Etot = -15560.0394 EKtot = 3516.3462 EPtot = -19076.3856
+ BOND = 19.8978 ANGLE = 21.0877 DIHED = 23.5008
+ 1-4 NB = 13.8904 1-4 EEL = -679.9331 VDWAALS = 2726.8285
+ EELEC = -21201.6577 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.5514
+ Density = 0.9901
+ DV/DL = -63.7994
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 296.53 PRESS = 0.0
+ Etot = -15471.9558 EKtot = 3518.4705 EPtot = -18990.4263
+ BOND = 20.3491 ANGLE = 29.5144 DIHED = 21.6166
+ 1-4 NB = 15.9976 1-4 EEL = -680.3177 VDWAALS = 2728.6992
+ EELEC = -21126.2855 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60461.2338
+ Density = 0.9812
+ DV/DL = -58.3335
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 296.53 PRESS = 0.0
+ Etot = -15471.9558 EKtot = 3518.4705 EPtot = -18990.4263
+ BOND = 20.3491 ANGLE = 29.5144 DIHED = 21.6166
+ 1-4 NB = 15.9976 1-4 EEL = -680.3177 VDWAALS = 2728.6992
+ EELEC = -21126.2855 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60461.2338
+ Density = 0.9812
+ DV/DL = -58.3335
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 301.37 PRESS = 0.0
+ Etot = -15297.9698 EKtot = 3575.8779 EPtot = -18873.8477
+ BOND = 22.1875 ANGLE = 27.3591 DIHED = 22.3239
+ 1-4 NB = 13.2273 1-4 EEL = -672.1726 VDWAALS = 2766.0472
+ EELEC = -21052.8201 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.4663
+ Density = 0.9797
+ DV/DL = -67.7268
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 301.37 PRESS = 0.0
+ Etot = -15297.9698 EKtot = 3575.8779 EPtot = -18873.8477
+ BOND = 22.1875 ANGLE = 27.3591 DIHED = 22.3239
+ 1-4 NB = 13.2273 1-4 EEL = -672.1726 VDWAALS = 2766.0472
+ EELEC = -21052.8201 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60552.4663
+ Density = 0.9797
+ DV/DL = -67.7268
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 299.16 PRESS = 0.0
+ Etot = -15530.9181 EKtot = 3549.7239 EPtot = -19080.6420
+ BOND = 19.8924 ANGLE = 24.4033 DIHED = 21.1165
+ 1-4 NB = 15.3334 1-4 EEL = -677.1023 VDWAALS = 2762.7103
+ EELEC = -21246.9956 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60668.4810
+ Density = 0.9778
+ DV/DL = -70.5754
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 299.16 PRESS = 0.0
+ Etot = -15530.9181 EKtot = 3549.7239 EPtot = -19080.6420
+ BOND = 19.8924 ANGLE = 24.4033 DIHED = 21.1165
+ 1-4 NB = 15.3334 1-4 EEL = -677.1023 VDWAALS = 2762.7103
+ EELEC = -21246.9956 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60668.4810
+ Density = 0.9778
+ DV/DL = -70.5754
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 291.52 PRESS = 0.0
+ Etot = -15618.1702 EKtot = 3459.0947 EPtot = -19077.2650
+ BOND = 15.2475 ANGLE = 21.6798 DIHED = 17.6539
+ 1-4 NB = 15.6064 1-4 EEL = -680.0455 VDWAALS = 2830.0830
+ EELEC = -21297.4902 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60708.1657
+ Density = 0.9772
+ DV/DL = -63.9659
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 291.52 PRESS = 0.0
+ Etot = -15618.1702 EKtot = 3459.0947 EPtot = -19077.2650
+ BOND = 15.2475 ANGLE = 21.6798 DIHED = 17.6539
+ 1-4 NB = 15.6064 1-4 EEL = -680.0455 VDWAALS = 2830.0830
+ EELEC = -21297.4902 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60708.1657
+ Density = 0.9772
+ DV/DL = -63.9659
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 297.66 PRESS = 0.0
+ Etot = -15465.1593 EKtot = 3531.9426 EPtot = -18997.1019
+ BOND = 18.9002 ANGLE = 33.5583 DIHED = 19.3308
+ 1-4 NB = 14.4701 1-4 EEL = -672.0516 VDWAALS = 2653.5912
+ EELEC = -21064.9008 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.1949
+ Density = 0.9813
+ DV/DL = -66.9130
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 297.66 PRESS = 0.0
+ Etot = -15465.1593 EKtot = 3531.9426 EPtot = -18997.1019
+ BOND = 18.9002 ANGLE = 33.5583 DIHED = 19.3308
+ 1-4 NB = 14.4701 1-4 EEL = -672.0516 VDWAALS = 2653.5912
+ EELEC = -21064.9008 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.1949
+ Density = 0.9813
+ DV/DL = -66.9130
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 293.00 PRESS = 0.0
+ Etot = -15610.5619 EKtot = 3476.5540 EPtot = -19087.1159
+ BOND = 24.1523 ANGLE = 27.2701 DIHED = 28.5385
+ 1-4 NB = 16.4860 1-4 EEL = -691.9558 VDWAALS = 2904.3194
+ EELEC = -21395.9264 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59719.4041
+ Density = 0.9934
+ DV/DL = -62.8813
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 293.00 PRESS = 0.0
+ Etot = -15610.5619 EKtot = 3476.5540 EPtot = -19087.1159
+ BOND = 24.1523 ANGLE = 27.2701 DIHED = 28.5385
+ 1-4 NB = 16.4860 1-4 EEL = -691.9558 VDWAALS = 2904.3194
+ EELEC = -21395.9264 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59719.4041
+ Density = 0.9934
+ DV/DL = -62.8813
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 291.43 PRESS = 0.0
+ Etot = -15655.0516 EKtot = 3457.9795 EPtot = -19113.0311
+ BOND = 19.7321 ANGLE = 24.8568 DIHED = 25.7453
+ 1-4 NB = 14.3337 1-4 EEL = -677.8255 VDWAALS = 2661.8407
+ EELEC = -21181.7141 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.1279
+ Density = 0.9952
+ DV/DL = -71.7732
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 291.43 PRESS = 0.0
+ Etot = -15655.0516 EKtot = 3457.9795 EPtot = -19113.0311
+ BOND = 19.7321 ANGLE = 24.8568 DIHED = 25.7453
+ 1-4 NB = 14.3337 1-4 EEL = -677.8255 VDWAALS = 2661.8407
+ EELEC = -21181.7141 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59612.1279
+ Density = 0.9952
+ DV/DL = -71.7732
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 290.51 PRESS = 0.0
+ Etot = -15598.5492 EKtot = 3447.0610 EPtot = -19045.6102
+ BOND = 21.9730 ANGLE = 27.6257 DIHED = 21.7043
+ 1-4 NB = 13.8214 1-4 EEL = -679.1785 VDWAALS = 2676.2528
+ EELEC = -21127.8088 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59544.1845
+ Density = 0.9963
+ DV/DL = -63.0285
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 290.51 PRESS = 0.0
+ Etot = -15598.5492 EKtot = 3447.0610 EPtot = -19045.6102
+ BOND = 21.9730 ANGLE = 27.6257 DIHED = 21.7043
+ 1-4 NB = 13.8214 1-4 EEL = -679.1785 VDWAALS = 2676.2528
+ EELEC = -21127.8088 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59544.1845
+ Density = 0.9963
+ DV/DL = -63.0285
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 295.13 PRESS = 0.0
+ Etot = -15586.9767 EKtot = 3501.8704 EPtot = -19088.8470
+ BOND = 26.1154 ANGLE = 24.7585 DIHED = 25.8349
+ 1-4 NB = 17.3105 1-4 EEL = -684.1119 VDWAALS = 2739.2692
+ EELEC = -21238.0236 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59768.9826
+ Density = 0.9925
+ DV/DL = -68.2706
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 295.13 PRESS = 0.0
+ Etot = -15586.9767 EKtot = 3501.8704 EPtot = -19088.8470
+ BOND = 26.1154 ANGLE = 24.7585 DIHED = 25.8349
+ 1-4 NB = 17.3105 1-4 EEL = -684.1119 VDWAALS = 2739.2692
+ EELEC = -21238.0236 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59768.9826
+ Density = 0.9925
+ DV/DL = -68.2706
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 296.16 PRESS = 0.0
+ Etot = -15635.6973 EKtot = 3514.1489 EPtot = -19149.8463
+ BOND = 23.8994 ANGLE = 27.8597 DIHED = 23.8358
+ 1-4 NB = 14.8678 1-4 EEL = -681.0476 VDWAALS = 2924.8377
+ EELEC = -21484.0992 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.0623
+ Density = 0.9940
+ DV/DL = -66.2378
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 296.16 PRESS = 0.0
+ Etot = -15635.6973 EKtot = 3514.1489 EPtot = -19149.8463
+ BOND = 23.8994 ANGLE = 27.8597 DIHED = 23.8358
+ 1-4 NB = 14.8678 1-4 EEL = -681.0476 VDWAALS = 2924.8377
+ EELEC = -21484.0992 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.0623
+ Density = 0.9940
+ DV/DL = -66.2378
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 291.50 PRESS = 0.0
+ Etot = -15673.7350 EKtot = 3458.7434 EPtot = -19132.4784
+ BOND = 28.5139 ANGLE = 17.7470 DIHED = 33.2202
+ 1-4 NB = 15.6129 1-4 EEL = -686.3219 VDWAALS = 2680.8663
+ EELEC = -21222.1167 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59735.2852
+ Density = 0.9931
+ DV/DL = -72.6667
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 291.50 PRESS = 0.0
+ Etot = -15673.7350 EKtot = 3458.7434 EPtot = -19132.4784
+ BOND = 28.5139 ANGLE = 17.7470 DIHED = 33.2202
+ 1-4 NB = 15.6129 1-4 EEL = -686.3219 VDWAALS = 2680.8663
+ EELEC = -21222.1167 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59735.2852
+ Density = 0.9931
+ DV/DL = -72.6667
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 297.72 PRESS = 0.0
+ Etot = -15601.7770 EKtot = 3532.5474 EPtot = -19134.3243
+ BOND = 17.8928 ANGLE = 24.8960 DIHED = 28.8759
+ 1-4 NB = 14.9352 1-4 EEL = -682.1448 VDWAALS = 2901.9327
+ EELEC = -21440.7122 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59677.1820
+ Density = 0.9941
+ DV/DL = -66.6663
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 297.72 PRESS = 0.0
+ Etot = -15601.7770 EKtot = 3532.5474 EPtot = -19134.3243
+ BOND = 17.8928 ANGLE = 24.8960 DIHED = 28.8759
+ 1-4 NB = 14.9352 1-4 EEL = -682.1448 VDWAALS = 2901.9327
+ EELEC = -21440.7122 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59677.1820
+ Density = 0.9941
+ DV/DL = -66.6663
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 297.15 PRESS = 0.0
+ Etot = -15580.0953 EKtot = 3525.8267 EPtot = -19105.9220
+ BOND = 14.1032 ANGLE = 23.0315 DIHED = 26.5451
+ 1-4 NB = 15.8223 1-4 EEL = -682.2526 VDWAALS = 2933.5422
+ EELEC = -21436.7137 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.6078
+ Density = 0.9946
+ DV/DL = -58.0265
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 297.15 PRESS = 0.0
+ Etot = -15580.0953 EKtot = 3525.8267 EPtot = -19105.9220
+ BOND = 14.1032 ANGLE = 23.0315 DIHED = 26.5451
+ 1-4 NB = 15.8223 1-4 EEL = -682.2526 VDWAALS = 2933.5422
+ EELEC = -21436.7137 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59647.6078
+ Density = 0.9946
+ DV/DL = -58.0265
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 298.46 PRESS = 0.0
+ Etot = -15528.7639 EKtot = 3541.3652 EPtot = -19070.1292
+ BOND = 19.2291 ANGLE = 28.4898 DIHED = 24.2875
+ 1-4 NB = 14.3595 1-4 EEL = -678.3073 VDWAALS = 2739.3361
+ EELEC = -21217.5237 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59409.7474
+ Density = 0.9985
+ DV/DL = -69.0666
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 298.46 PRESS = 0.0
+ Etot = -15528.7639 EKtot = 3541.3652 EPtot = -19070.1292
+ BOND = 19.2291 ANGLE = 28.4898 DIHED = 24.2875
+ 1-4 NB = 14.3595 1-4 EEL = -678.3073 VDWAALS = 2739.3361
+ EELEC = -21217.5237 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59409.7474
+ Density = 0.9985
+ DV/DL = -69.0666
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 298.41 PRESS = 0.0
+ Etot = -15632.0913 EKtot = 3540.8335 EPtot = -19172.9248
+ BOND = 18.0681 ANGLE = 21.6405 DIHED = 19.0778
+ 1-4 NB = 14.7006 1-4 EEL = -668.7588 VDWAALS = 2719.2017
+ EELEC = -21296.8547 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59877.5944
+ Density = 0.9907
+ DV/DL = -67.6801
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 298.41 PRESS = 0.0
+ Etot = -15632.0913 EKtot = 3540.8335 EPtot = -19172.9248
+ BOND = 18.0681 ANGLE = 21.6405 DIHED = 19.0778
+ 1-4 NB = 14.7006 1-4 EEL = -668.7588 VDWAALS = 2719.2017
+ EELEC = -21296.8547 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59877.5944
+ Density = 0.9907
+ DV/DL = -67.6801
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 295.56 PRESS = 0.0
+ Etot = -15601.3100 EKtot = 3506.9771 EPtot = -19108.2870
+ BOND = 25.7113 ANGLE = 22.8378 DIHED = 30.7928
+ 1-4 NB = 16.8061 1-4 EEL = -676.1712 VDWAALS = 2800.9522
+ EELEC = -21329.2161 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59404.5212
+ Density = 0.9986
+ DV/DL = -64.7140
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 295.56 PRESS = 0.0
+ Etot = -15601.3100 EKtot = 3506.9771 EPtot = -19108.2870
+ BOND = 25.7113 ANGLE = 22.8378 DIHED = 30.7928
+ 1-4 NB = 16.8061 1-4 EEL = -676.1712 VDWAALS = 2800.9522
+ EELEC = -21329.2161 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59404.5212
+ Density = 0.9986
+ DV/DL = -64.7140
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.68 PRESS = 0.0
+ Etot = -15525.9867 EKtot = 3532.1414 EPtot = -19058.1281
+ BOND = 21.1828 ANGLE = 24.4419 DIHED = 22.7361
+ 1-4 NB = 15.5393 1-4 EEL = -679.3482 VDWAALS = 2783.8074
+ EELEC = -21246.4875 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.3908
+ Density = 0.9886
+ DV/DL = -65.9991
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.94 PRESS = 0.0
+ Etot = 88.0892 EKtot = 46.7340 EPtot = 71.0054
+ BOND = 4.1390 ANGLE = 3.9974 DIHED = 3.6884
+ 1-4 NB = 1.4450 1-4 EEL = 4.3694 VDWAALS = 70.4977
+ EELEC = 112.7761 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 355.0524
+ Density = 0.0058
+ DV/DL = 4.1891
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.68 PRESS = 0.0
+ Etot = -15525.9867 EKtot = 3532.1414 EPtot = -19058.1281
+ BOND = 21.1828 ANGLE = 24.4419 DIHED = 22.7361
+ 1-4 NB = 15.5393 1-4 EEL = -679.3482 VDWAALS = 2783.8074
+ EELEC = -21246.4875 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.3908
+ Density = 0.9886
+ DV/DL = -65.9991
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.94 PRESS = 0.0
+ Etot = 88.0892 EKtot = 46.7340 EPtot = 71.0054
+ BOND = 4.1390 ANGLE = 3.9974 DIHED = 3.6884
+ 1-4 NB = 1.4450 1-4 EEL = 4.3694 VDWAALS = 70.4977
+ EELEC = 112.7761 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 355.0524
+ Density = 0.0058
+ DV/DL = 4.1891
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.94 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -65.3380
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -65.3380
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 294.36 PRESS = 0.0
+ Etot = -15578.1886 EKtot = 3492.7681 EPtot = -19070.9567
+ BOND = 14.7948 ANGLE = 23.7331 DIHED = 21.8330
+ 1-4 NB = 15.1524 1-4 EEL = -680.0247 VDWAALS = 2787.1739
+ EELEC = -21253.6192 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59957.1226
+ Density = 0.9894
+ DV/DL = -60.3138
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 294.36 PRESS = 0.0
+ Etot = -15578.1886 EKtot = 3492.7681 EPtot = -19070.9567
+ BOND = 14.7948 ANGLE = 23.7331 DIHED = 21.8330
+ 1-4 NB = 15.1524 1-4 EEL = -680.0247 VDWAALS = 2787.1739
+ EELEC = -21253.6192 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59957.1226
+ Density = 0.9894
+ DV/DL = -60.3138
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 301.72 PRESS = 0.0
+ Etot = -15623.0806 EKtot = 3580.0757 EPtot = -19203.1563
+ BOND = 19.5734 ANGLE = 21.7480 DIHED = 26.4278
+ 1-4 NB = 17.5509 1-4 EEL = -682.3993 VDWAALS = 2795.0390
+ EELEC = -21401.0960 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.2584
+ Density = 0.9877
+ DV/DL = -60.4013
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 301.72 PRESS = 0.0
+ Etot = -15623.0806 EKtot = 3580.0757 EPtot = -19203.1563
+ BOND = 19.5734 ANGLE = 21.7480 DIHED = 26.4278
+ 1-4 NB = 17.5509 1-4 EEL = -682.3993 VDWAALS = 2795.0390
+ EELEC = -21401.0960 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.2584
+ Density = 0.9877
+ DV/DL = -60.4013
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 297.38 PRESS = 0.0
+ Etot = -15447.6834 EKtot = 3528.6240 EPtot = -18976.3074
+ BOND = 22.0100 ANGLE = 23.1356 DIHED = 25.7732
+ 1-4 NB = 15.9811 1-4 EEL = -678.4562 VDWAALS = 2809.3039
+ EELEC = -21194.0551 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59994.0045
+ Density = 0.9888
+ DV/DL = -57.8841
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 297.38 PRESS = 0.0
+ Etot = -15447.6834 EKtot = 3528.6240 EPtot = -18976.3074
+ BOND = 22.0100 ANGLE = 23.1356 DIHED = 25.7732
+ 1-4 NB = 15.9811 1-4 EEL = -678.4562 VDWAALS = 2809.3039
+ EELEC = -21194.0551 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59994.0045
+ Density = 0.9888
+ DV/DL = -57.8841
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 303.47 PRESS = 0.0
+ Etot = -15369.9090 EKtot = 3600.7925 EPtot = -18970.7015
+ BOND = 20.9539 ANGLE = 22.4473 DIHED = 19.2326
+ 1-4 NB = 16.7462 1-4 EEL = -677.4506 VDWAALS = 2716.0149
+ EELEC = -21088.6457 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59709.7490
+ Density = 0.9935
+ DV/DL = -69.3491
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 303.47 PRESS = 0.0
+ Etot = -15369.9090 EKtot = 3600.7925 EPtot = -18970.7015
+ BOND = 20.9539 ANGLE = 22.4473 DIHED = 19.2326
+ 1-4 NB = 16.7462 1-4 EEL = -677.4506 VDWAALS = 2716.0149
+ EELEC = -21088.6457 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59709.7490
+ Density = 0.9935
+ DV/DL = -69.3491
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 294.36 PRESS = 0.0
+ Etot = -15559.8207 EKtot = 3492.7891 EPtot = -19052.6097
+ BOND = 28.3570 ANGLE = 17.7654 DIHED = 20.5875
+ 1-4 NB = 18.5089 1-4 EEL = -676.1425 VDWAALS = 2787.1386
+ EELEC = -21248.8246 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.9649
+ Density = 0.9873
+ DV/DL = -62.8743
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 294.36 PRESS = 0.0
+ Etot = -15559.8207 EKtot = 3492.7891 EPtot = -19052.6097
+ BOND = 28.3570 ANGLE = 17.7654 DIHED = 20.5875
+ 1-4 NB = 18.5089 1-4 EEL = -676.1425 VDWAALS = 2787.1386
+ EELEC = -21248.8246 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.9649
+ Density = 0.9873
+ DV/DL = -62.8743
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 300.32 PRESS = 0.0
+ Etot = -15446.3082 EKtot = 3563.3984 EPtot = -19009.7066
+ BOND = 18.3227 ANGLE = 27.5191 DIHED = 20.8816
+ 1-4 NB = 16.1764 1-4 EEL = -678.7015 VDWAALS = 2823.6968
+ EELEC = -21237.6017 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.6772
+ Density = 0.9834
+ DV/DL = -57.3047
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 300.32 PRESS = 0.0
+ Etot = -15446.3082 EKtot = 3563.3984 EPtot = -19009.7066
+ BOND = 18.3227 ANGLE = 27.5191 DIHED = 20.8816
+ 1-4 NB = 16.1764 1-4 EEL = -678.7015 VDWAALS = 2823.6968
+ EELEC = -21237.6017 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60323.6772
+ Density = 0.9834
+ DV/DL = -57.3047
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 291.84 PRESS = 0.0
+ Etot = -15477.6418 EKtot = 3462.7803 EPtot = -18940.4221
+ BOND = 21.6173 ANGLE = 23.5358 DIHED = 19.3261
+ 1-4 NB = 19.2284 1-4 EEL = -680.4977 VDWAALS = 2650.3169
+ EELEC = -20993.9488 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60999.8020
+ Density = 0.9725
+ DV/DL = -68.1927
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 291.84 PRESS = 0.0
+ Etot = -15477.6418 EKtot = 3462.7803 EPtot = -18940.4221
+ BOND = 21.6173 ANGLE = 23.5358 DIHED = 19.3261
+ 1-4 NB = 19.2284 1-4 EEL = -680.4977 VDWAALS = 2650.3169
+ EELEC = -20993.9488 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60999.8020
+ Density = 0.9725
+ DV/DL = -68.1927
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 296.19 PRESS = 0.0
+ Etot = -15464.5450 EKtot = 3514.5010 EPtot = -18979.0460
+ BOND = 28.9290 ANGLE = 19.5847 DIHED = 23.8787
+ 1-4 NB = 16.0879 1-4 EEL = -685.0291 VDWAALS = 2855.3442
+ EELEC = -21237.8414 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60632.5831
+ Density = 0.9784
+ DV/DL = -69.6271
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 296.19 PRESS = 0.0
+ Etot = -15464.5450 EKtot = 3514.5010 EPtot = -18979.0460
+ BOND = 28.9290 ANGLE = 19.5847 DIHED = 23.8787
+ 1-4 NB = 16.0879 1-4 EEL = -685.0291 VDWAALS = 2855.3442
+ EELEC = -21237.8414 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60632.5831
+ Density = 0.9784
+ DV/DL = -69.6271
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 293.68 PRESS = 0.0
+ Etot = -15584.2430 EKtot = 3484.6584 EPtot = -19068.9015
+ BOND = 23.3185 ANGLE = 18.8167 DIHED = 26.3981
+ 1-4 NB = 13.6304 1-4 EEL = -677.9487 VDWAALS = 2760.1441
+ EELEC = -21233.2605 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60648.1546
+ Density = 0.9782
+ DV/DL = -59.9059
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 293.68 PRESS = 0.0
+ Etot = -15584.2430 EKtot = 3484.6584 EPtot = -19068.9015
+ BOND = 23.3185 ANGLE = 18.8167 DIHED = 26.3981
+ 1-4 NB = 13.6304 1-4 EEL = -677.9487 VDWAALS = 2760.1441
+ EELEC = -21233.2605 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60648.1546
+ Density = 0.9782
+ DV/DL = -59.9059
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 295.48 PRESS = 0.0
+ Etot = -15608.8085 EKtot = 3506.0332 EPtot = -19114.8417
+ BOND = 20.8858 ANGLE = 20.9653 DIHED = 18.6276
+ 1-4 NB = 18.0866 1-4 EEL = -683.6392 VDWAALS = 2843.0760
+ EELEC = -21352.8438 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.4396
+ Density = 0.9853
+ DV/DL = -72.9132
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 295.48 PRESS = 0.0
+ Etot = -15608.8085 EKtot = 3506.0332 EPtot = -19114.8417
+ BOND = 20.8858 ANGLE = 20.9653 DIHED = 18.6276
+ 1-4 NB = 18.0866 1-4 EEL = -683.6392 VDWAALS = 2843.0760
+ EELEC = -21352.8438 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.4396
+ Density = 0.9853
+ DV/DL = -72.9132
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 292.27 PRESS = 0.0
+ Etot = -15605.0702 EKtot = 3467.9734 EPtot = -19073.0436
+ BOND = 27.6878 ANGLE = 20.6698 DIHED = 21.9026
+ 1-4 NB = 16.7584 1-4 EEL = -676.6809 VDWAALS = 2813.7561
+ EELEC = -21297.1374 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59524.8851
+ Density = 0.9966
+ DV/DL = -66.3921
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 292.27 PRESS = 0.0
+ Etot = -15605.0702 EKtot = 3467.9734 EPtot = -19073.0436
+ BOND = 27.6878 ANGLE = 20.6698 DIHED = 21.9026
+ 1-4 NB = 16.7584 1-4 EEL = -676.6809 VDWAALS = 2813.7561
+ EELEC = -21297.1374 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59524.8851
+ Density = 0.9966
+ DV/DL = -66.3921
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 293.31 PRESS = 0.0
+ Etot = -15502.5253 EKtot = 3480.2986 EPtot = -18982.8239
+ BOND = 22.4420 ANGLE = 18.8358 DIHED = 24.9125
+ 1-4 NB = 16.4322 1-4 EEL = -678.5556 VDWAALS = 2759.3422
+ EELEC = -21146.2330 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59911.9815
+ Density = 0.9902
+ DV/DL = -60.7494
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 293.31 PRESS = 0.0
+ Etot = -15502.5253 EKtot = 3480.2986 EPtot = -18982.8239
+ BOND = 22.4420 ANGLE = 18.8358 DIHED = 24.9125
+ 1-4 NB = 16.4322 1-4 EEL = -678.5556 VDWAALS = 2759.3422
+ EELEC = -21146.2330 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59911.9815
+ Density = 0.9902
+ DV/DL = -60.7494
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 304.10 PRESS = 0.0
+ Etot = -15463.3883 EKtot = 3608.2646 EPtot = -19071.6529
+ BOND = 16.2429 ANGLE = 17.1030 DIHED = 14.9439
+ 1-4 NB = 17.0087 1-4 EEL = -680.3910 VDWAALS = 2833.7675
+ EELEC = -21290.3278 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60306.2245
+ Density = 0.9837
+ DV/DL = -64.6548
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 304.10 PRESS = 0.0
+ Etot = -15463.3883 EKtot = 3608.2646 EPtot = -19071.6529
+ BOND = 16.2429 ANGLE = 17.1030 DIHED = 14.9439
+ 1-4 NB = 17.0087 1-4 EEL = -680.3910 VDWAALS = 2833.7675
+ EELEC = -21290.3278 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60306.2245
+ Density = 0.9837
+ DV/DL = -64.6548
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 296.58 PRESS = 0.0
+ Etot = -15372.2180 EKtot = 3519.0820 EPtot = -18891.3000
+ BOND = 23.2945 ANGLE = 25.9792 DIHED = 23.9284
+ 1-4 NB = 15.8733 1-4 EEL = -685.0839 VDWAALS = 2717.9220
+ EELEC = -21013.2135 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.9418
+ Density = 0.9820
+ DV/DL = -65.9898
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 296.58 PRESS = 0.0
+ Etot = -15372.2180 EKtot = 3519.0820 EPtot = -18891.3000
+ BOND = 23.2945 ANGLE = 25.9792 DIHED = 23.9284
+ 1-4 NB = 15.8733 1-4 EEL = -685.0839 VDWAALS = 2717.9220
+ EELEC = -21013.2135 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.9418
+ Density = 0.9820
+ DV/DL = -65.9898
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 296.47 PRESS = 0.0
+ Etot = -15574.3734 EKtot = 3517.8027 EPtot = -19092.1761
+ BOND = 21.3794 ANGLE = 22.6324 DIHED = 25.1809
+ 1-4 NB = 15.4367 1-4 EEL = -685.9635 VDWAALS = 2864.0148
+ EELEC = -21354.8567 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.4331
+ Density = 0.9881
+ DV/DL = -70.4149
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 296.47 PRESS = 0.0
+ Etot = -15574.3734 EKtot = 3517.8027 EPtot = -19092.1761
+ BOND = 21.3794 ANGLE = 22.6324 DIHED = 25.1809
+ 1-4 NB = 15.4367 1-4 EEL = -685.9635 VDWAALS = 2864.0148
+ EELEC = -21354.8567 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.4331
+ Density = 0.9881
+ DV/DL = -70.4149
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 291.59 PRESS = 0.0
+ Etot = -15583.9350 EKtot = 3459.8345 EPtot = -19043.7694
+ BOND = 21.8705 ANGLE = 33.8324 DIHED = 17.1333
+ 1-4 NB = 17.3915 1-4 EEL = -682.8447 VDWAALS = 2750.1150
+ EELEC = -21201.2675 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.7370
+ Density = 0.9865
+ DV/DL = -67.7988
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 291.59 PRESS = 0.0
+ Etot = -15583.9350 EKtot = 3459.8345 EPtot = -19043.7694
+ BOND = 21.8705 ANGLE = 33.8324 DIHED = 17.1333
+ 1-4 NB = 17.3915 1-4 EEL = -682.8447 VDWAALS = 2750.1150
+ EELEC = -21201.2675 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60136.7370
+ Density = 0.9865
+ DV/DL = -67.7988
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 300.67 PRESS = 0.0
+ Etot = -15484.7775 EKtot = 3567.6533 EPtot = -19052.4308
+ BOND = 15.9007 ANGLE = 34.6792 DIHED = 22.9990
+ 1-4 NB = 12.1867 1-4 EEL = -673.2304 VDWAALS = 2945.6433
+ EELEC = -21410.6093 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59842.0491
+ Density = 0.9913
+ DV/DL = -73.1871
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 300.67 PRESS = 0.0
+ Etot = -15484.7775 EKtot = 3567.6533 EPtot = -19052.4308
+ BOND = 15.9007 ANGLE = 34.6792 DIHED = 22.9990
+ 1-4 NB = 12.1867 1-4 EEL = -673.2304 VDWAALS = 2945.6433
+ EELEC = -21410.6093 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59842.0491
+ Density = 0.9913
+ DV/DL = -73.1871
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 297.25 PRESS = 0.0
+ Etot = -15477.8028 EKtot = 3527.0557 EPtot = -19004.8584
+ BOND = 16.7611 ANGLE = 21.0316 DIHED = 27.3575
+ 1-4 NB = 17.2513 1-4 EEL = -680.7236 VDWAALS = 2722.8346
+ EELEC = -21129.3710 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60560.5838
+ Density = 0.9796
+ DV/DL = -67.3514
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 297.25 PRESS = 0.0
+ Etot = -15477.8033 EKtot = 3527.0552 EPtot = -19004.8584
+ BOND = 16.7611 ANGLE = 21.0316 DIHED = 27.3575
+ 1-4 NB = 17.2513 1-4 EEL = -680.7236 VDWAALS = 2722.8346
+ EELEC = -21129.3710 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60560.5838
+ Density = 0.9796
+ DV/DL = -67.3514
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 300.17 PRESS = 0.0
+ Etot = -15423.8139 EKtot = 3561.6335 EPtot = -18985.4474
+ BOND = 19.1919 ANGLE = 21.1035 DIHED = 21.7108
+ 1-4 NB = 13.3583 1-4 EEL = -675.5632 VDWAALS = 2789.7264
+ EELEC = -21174.9751 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60251.9192
+ Density = 0.9846
+ DV/DL = -68.8883
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 300.17 PRESS = 0.0
+ Etot = -15423.8139 EKtot = 3561.6335 EPtot = -18985.4474
+ BOND = 19.1919 ANGLE = 21.1035 DIHED = 21.7108
+ 1-4 NB = 13.3583 1-4 EEL = -675.5632 VDWAALS = 2789.7264
+ EELEC = -21174.9751 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60251.9192
+ Density = 0.9846
+ DV/DL = -68.8883
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 291.75 PRESS = 0.0
+ Etot = -15596.8910 EKtot = 3461.7585 EPtot = -19058.6495
+ BOND = 15.7184 ANGLE = 23.3788 DIHED = 23.8381
+ 1-4 NB = 15.3370 1-4 EEL = -679.6534 VDWAALS = 2800.1967
+ EELEC = -21257.4652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.8553
+ Density = 0.9831
+ DV/DL = -68.9421
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 291.75 PRESS = 0.0
+ Etot = -15596.8910 EKtot = 3461.7585 EPtot = -19058.6495
+ BOND = 15.7184 ANGLE = 23.3788 DIHED = 23.8381
+ 1-4 NB = 15.3370 1-4 EEL = -679.6534 VDWAALS = 2800.1967
+ EELEC = -21257.4652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.8553
+ Density = 0.9831
+ DV/DL = -68.9421
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 296.67 PRESS = 0.0
+ Etot = -15586.9702 EKtot = 3520.0874 EPtot = -19107.0576
+ BOND = 13.1949 ANGLE = 21.1304 DIHED = 20.8097
+ 1-4 NB = 16.0369 1-4 EEL = -672.9920 VDWAALS = 2893.2040
+ EELEC = -21398.4416 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60506.0381
+ Density = 0.9805
+ DV/DL = -67.1040
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 296.67 PRESS = 0.0
+ Etot = -15586.9702 EKtot = 3520.0874 EPtot = -19107.0576
+ BOND = 13.1949 ANGLE = 21.1304 DIHED = 20.8097
+ 1-4 NB = 16.0369 1-4 EEL = -672.9920 VDWAALS = 2893.2040
+ EELEC = -21398.4416 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60506.0381
+ Density = 0.9805
+ DV/DL = -67.1040
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 299.90 PRESS = 0.0
+ Etot = -15450.8267 EKtot = 3558.5142 EPtot = -19009.3408
+ BOND = 29.6794 ANGLE = 20.8223 DIHED = 22.7962
+ 1-4 NB = 13.1749 1-4 EEL = -674.2379 VDWAALS = 2756.7344
+ EELEC = -21178.3101 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60613.6559
+ Density = 0.9787
+ DV/DL = -67.8056
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 299.90 PRESS = 0.0
+ Etot = -15450.8267 EKtot = 3558.5142 EPtot = -19009.3408
+ BOND = 29.6794 ANGLE = 20.8223 DIHED = 22.7962
+ 1-4 NB = 13.1749 1-4 EEL = -674.2379 VDWAALS = 2756.7344
+ EELEC = -21178.3101 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60613.6559
+ Density = 0.9787
+ DV/DL = -67.8056
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 299.17 PRESS = 0.0
+ Etot = -15565.2357 EKtot = 3549.8169 EPtot = -19115.0526
+ BOND = 19.5463 ANGLE = 21.8475 DIHED = 24.3228
+ 1-4 NB = 15.9191 1-4 EEL = -680.4100 VDWAALS = 2783.5364
+ EELEC = -21299.8148 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60448.6315
+ Density = 0.9814
+ DV/DL = -59.2307
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 299.17 PRESS = 0.0
+ Etot = -15565.2357 EKtot = 3549.8169 EPtot = -19115.0526
+ BOND = 19.5463 ANGLE = 21.8475 DIHED = 24.3228
+ 1-4 NB = 15.9191 1-4 EEL = -680.4100 VDWAALS = 2783.5364
+ EELEC = -21299.8148 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60448.6315
+ Density = 0.9814
+ DV/DL = -59.2307
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 296.46 PRESS = 0.0
+ Etot = -15510.1706 EKtot = 3517.6855 EPtot = -19027.8561
+ BOND = 24.4558 ANGLE = 20.7027 DIHED = 21.1722
+ 1-4 NB = 16.4105 1-4 EEL = -672.1104 VDWAALS = 2878.3913
+ EELEC = -21316.8782 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59897.1360
+ Density = 0.9904
+ DV/DL = -57.8439
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 296.46 PRESS = 0.0
+ Etot = -15510.1706 EKtot = 3517.6855 EPtot = -19027.8561
+ BOND = 24.4558 ANGLE = 20.7027 DIHED = 21.1722
+ 1-4 NB = 16.4105 1-4 EEL = -672.1104 VDWAALS = 2878.3913
+ EELEC = -21316.8782 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59897.1360
+ Density = 0.9904
+ DV/DL = -57.8439
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 292.16 PRESS = 0.0
+ Etot = -15664.1660 EKtot = 3466.5916 EPtot = -19130.7575
+ BOND = 20.7040 ANGLE = 24.8152 DIHED = 27.3935
+ 1-4 NB = 17.8389 1-4 EEL = -680.3956 VDWAALS = 2894.8730
+ EELEC = -21435.9865 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59475.2939
+ Density = 0.9974
+ DV/DL = -71.1714
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 292.16 PRESS = 0.0
+ Etot = -15664.1660 EKtot = 3466.5916 EPtot = -19130.7575
+ BOND = 20.7040 ANGLE = 24.8152 DIHED = 27.3935
+ 1-4 NB = 17.8389 1-4 EEL = -680.3956 VDWAALS = 2894.8730
+ EELEC = -21435.9865 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59475.2939
+ Density = 0.9974
+ DV/DL = -71.1714
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 291.90 PRESS = 0.0
+ Etot = -15681.0958 EKtot = 3463.5310 EPtot = -19144.6268
+ BOND = 24.9102 ANGLE = 20.5470 DIHED = 21.4683
+ 1-4 NB = 15.2572 1-4 EEL = -679.5981 VDWAALS = 2811.7512
+ EELEC = -21358.9625 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59486.3899
+ Density = 0.9973
+ DV/DL = -63.8386
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 291.90 PRESS = 0.0
+ Etot = -15681.0958 EKtot = 3463.5310 EPtot = -19144.6268
+ BOND = 24.9102 ANGLE = 20.5470 DIHED = 21.4683
+ 1-4 NB = 15.2572 1-4 EEL = -679.5981 VDWAALS = 2811.7512
+ EELEC = -21358.9625 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59486.3899
+ Density = 0.9973
+ DV/DL = -63.8386
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 296.69 PRESS = 0.0
+ Etot = -15638.7654 EKtot = 3520.4204 EPtot = -19159.1858
+ BOND = 21.8059 ANGLE = 28.9865 DIHED = 17.6220
+ 1-4 NB = 16.3911 1-4 EEL = -678.8970 VDWAALS = 2759.6529
+ EELEC = -21324.7473 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.5113
+ Density = 0.9877
+ DV/DL = -59.7261
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 296.69 PRESS = 0.0
+ Etot = -15638.7654 EKtot = 3520.4204 EPtot = -19159.1858
+ BOND = 21.8059 ANGLE = 28.9865 DIHED = 17.6220
+ 1-4 NB = 16.3911 1-4 EEL = -678.8970 VDWAALS = 2759.6529
+ EELEC = -21324.7473 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60059.5113
+ Density = 0.9877
+ DV/DL = -59.7261
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 302.02 PRESS = 0.0
+ Etot = -15529.4956 EKtot = 3583.6003 EPtot = -19113.0959
+ BOND = 17.9404 ANGLE = 25.7151 DIHED = 20.8225
+ 1-4 NB = 14.9391 1-4 EEL = -675.5973 VDWAALS = 2664.8223
+ EELEC = -21181.7380 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59870.4805
+ Density = 0.9909
+ DV/DL = -74.5575
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 302.02 PRESS = 0.0
+ Etot = -15529.4956 EKtot = 3583.6003 EPtot = -19113.0959
+ BOND = 17.9404 ANGLE = 25.7151 DIHED = 20.8225
+ 1-4 NB = 14.9391 1-4 EEL = -675.5973 VDWAALS = 2664.8223
+ EELEC = -21181.7380 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59870.4805
+ Density = 0.9909
+ DV/DL = -74.5575
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 294.12 PRESS = 0.0
+ Etot = -15766.2327 EKtot = 3489.8984 EPtot = -19256.1311
+ BOND = 20.3441 ANGLE = 29.0624 DIHED = 17.1267
+ 1-4 NB = 13.3565 1-4 EEL = -676.2261 VDWAALS = 2797.6254
+ EELEC = -21457.4201 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59250.0288
+ Density = 1.0012
+ DV/DL = -67.1878
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 294.12 PRESS = 0.0
+ Etot = -15766.2327 EKtot = 3489.8984 EPtot = -19256.1311
+ BOND = 20.3441 ANGLE = 29.0624 DIHED = 17.1267
+ 1-4 NB = 13.3565 1-4 EEL = -676.2261 VDWAALS = 2797.6254
+ EELEC = -21457.4201 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59250.0288
+ Density = 1.0012
+ DV/DL = -67.1878
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 300.25 PRESS = 0.0
+ Etot = -15565.6749 EKtot = 3562.5867 EPtot = -19128.2616
+ BOND = 26.9225 ANGLE = 29.5100 DIHED = 30.4841
+ 1-4 NB = 13.3873 1-4 EEL = -676.2958 VDWAALS = 2853.8797
+ EELEC = -21406.1494 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.9252
+ Density = 0.9882
+ DV/DL = -78.0598
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 300.25 PRESS = 0.0
+ Etot = -15565.6749 EKtot = 3562.5867 EPtot = -19128.2616
+ BOND = 26.9225 ANGLE = 29.5100 DIHED = 30.4841
+ 1-4 NB = 13.3873 1-4 EEL = -676.2958 VDWAALS = 2853.8797
+ EELEC = -21406.1494 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60029.9252
+ Density = 0.9882
+ DV/DL = -78.0598
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 298.55 PRESS = 0.0
+ Etot = -15406.4468 EKtot = 3542.4678 EPtot = -18948.9146
+ BOND = 28.0462 ANGLE = 25.1579 DIHED = 23.9425
+ 1-4 NB = 13.9157 1-4 EEL = -682.1784 VDWAALS = 2675.0535
+ EELEC = -21032.8520 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59831.8759
+ Density = 0.9915
+ DV/DL = -66.9653
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 298.55 PRESS = 0.0
+ Etot = -15406.4468 EKtot = 3542.4678 EPtot = -18948.9146
+ BOND = 28.0462 ANGLE = 25.1579 DIHED = 23.9425
+ 1-4 NB = 13.9157 1-4 EEL = -682.1784 VDWAALS = 2675.0535
+ EELEC = -21032.8520 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59831.8759
+ Density = 0.9915
+ DV/DL = -66.9653
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 299.21 PRESS = 0.0
+ Etot = -15535.1189 EKtot = 3550.2852 EPtot = -19085.4040
+ BOND = 23.5844 ANGLE = 21.8728 DIHED = 25.4330
+ 1-4 NB = 15.4973 1-4 EEL = -679.1783 VDWAALS = 2780.3747
+ EELEC = -21272.9879 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59246.8227
+ Density = 1.0013
+ DV/DL = -55.7961
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 299.21 PRESS = 0.0
+ Etot = -15535.1189 EKtot = 3550.2852 EPtot = -19085.4040
+ BOND = 23.5844 ANGLE = 21.8728 DIHED = 25.4330
+ 1-4 NB = 15.4973 1-4 EEL = -679.1783 VDWAALS = 2780.3747
+ EELEC = -21272.9879 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59246.8227
+ Density = 1.0013
+ DV/DL = -55.7961
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 299.47 PRESS = 0.0
+ Etot = -15553.0299 EKtot = 3553.3442 EPtot = -19106.3742
+ BOND = 24.8811 ANGLE = 19.5589 DIHED = 28.7998
+ 1-4 NB = 16.8795 1-4 EEL = -687.3431 VDWAALS = 2792.0233
+ EELEC = -21301.1737 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.0751
+ Density = 0.9877
+ DV/DL = -65.9872
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 299.47 PRESS = 0.0
+ Etot = -15553.0299 EKtot = 3553.3442 EPtot = -19106.3742
+ BOND = 24.8811 ANGLE = 19.5589 DIHED = 28.7998
+ 1-4 NB = 16.8795 1-4 EEL = -687.3431 VDWAALS = 2792.0233
+ EELEC = -21301.1737 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.0751
+ Density = 0.9877
+ DV/DL = -65.9872
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 300.24 PRESS = 0.0
+ Etot = -15405.5836 EKtot = 3562.5388 EPtot = -18968.1224
+ BOND = 25.5196 ANGLE = 26.7618 DIHED = 22.8095
+ 1-4 NB = 15.2427 1-4 EEL = -680.1602 VDWAALS = 2891.9419
+ EELEC = -21270.2376 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.3507
+ Density = 0.9853
+ DV/DL = -65.1095
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 300.24 PRESS = 0.0
+ Etot = -15405.5836 EKtot = 3562.5388 EPtot = -18968.1224
+ BOND = 25.5196 ANGLE = 26.7618 DIHED = 22.8095
+ 1-4 NB = 15.2427 1-4 EEL = -680.1602 VDWAALS = 2891.9419
+ EELEC = -21270.2376 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.3507
+ Density = 0.9853
+ DV/DL = -65.1095
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 294.43 PRESS = 0.0
+ Etot = -15532.5130 EKtot = 3493.5415 EPtot = -19026.0545
+ BOND = 23.7346 ANGLE = 22.0213 DIHED = 21.1639
+ 1-4 NB = 12.4615 1-4 EEL = -671.6508 VDWAALS = 2727.4823
+ EELEC = -21161.2673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.4082
+ Density = 0.9874
+ DV/DL = -67.8274
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 294.43 PRESS = 0.0
+ Etot = -15532.5130 EKtot = 3493.5415 EPtot = -19026.0545
+ BOND = 23.7346 ANGLE = 22.0213 DIHED = 21.1639
+ 1-4 NB = 12.4615 1-4 EEL = -671.6508 VDWAALS = 2727.4823
+ EELEC = -21161.2673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.4082
+ Density = 0.9874
+ DV/DL = -67.8274
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 297.35 PRESS = 0.0
+ Etot = -15571.2952 EKtot = 3528.2214 EPtot = -19099.5166
+ BOND = 16.5146 ANGLE = 27.6480 DIHED = 27.1150
+ 1-4 NB = 15.7000 1-4 EEL = -673.1731 VDWAALS = 2799.8977
+ EELEC = -21313.2189 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60110.7503
+ Density = 0.9869
+ DV/DL = -59.7098
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 297.35 PRESS = 0.0
+ Etot = -15571.2952 EKtot = 3528.2214 EPtot = -19099.5166
+ BOND = 16.5146 ANGLE = 27.6480 DIHED = 27.1150
+ 1-4 NB = 15.7000 1-4 EEL = -673.1731 VDWAALS = 2799.8977
+ EELEC = -21313.2189 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60110.7503
+ Density = 0.9869
+ DV/DL = -59.7098
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 293.76 PRESS = 0.0
+ Etot = -15593.0790 EKtot = 3485.5679 EPtot = -19078.6469
+ BOND = 15.4890 ANGLE = 20.4847 DIHED = 32.7412
+ 1-4 NB = 15.2357 1-4 EEL = -680.0869 VDWAALS = 2839.2015
+ EELEC = -21321.7121 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.8616
+ Density = 0.9895
+ DV/DL = -64.3864
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 293.76 PRESS = 0.0
+ Etot = -15593.0790 EKtot = 3485.5679 EPtot = -19078.6469
+ BOND = 15.4890 ANGLE = 20.4847 DIHED = 32.7412
+ 1-4 NB = 15.2357 1-4 EEL = -680.0869 VDWAALS = 2839.2015
+ EELEC = -21321.7121 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59951.8616
+ Density = 0.9895
+ DV/DL = -64.3864
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 293.22 PRESS = 0.0
+ Etot = -15719.1352 EKtot = 3479.1799 EPtot = -19198.3151
+ BOND = 18.5413 ANGLE = 26.4600 DIHED = 27.6950
+ 1-4 NB = 14.2708 1-4 EEL = -681.5040 VDWAALS = 2846.0201
+ EELEC = -21449.7984 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59847.3727
+ Density = 0.9912
+ DV/DL = -71.1645
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 293.22 PRESS = 0.0
+ Etot = -15719.1352 EKtot = 3479.1799 EPtot = -19198.3151
+ BOND = 18.5413 ANGLE = 26.4600 DIHED = 27.6950
+ 1-4 NB = 14.2708 1-4 EEL = -681.5040 VDWAALS = 2846.0201
+ EELEC = -21449.7984 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59847.3727
+ Density = 0.9912
+ DV/DL = -71.1645
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 302.58 PRESS = 0.0
+ Etot = -15502.9006 EKtot = 3590.2805 EPtot = -19093.1811
+ BOND = 26.7204 ANGLE = 28.7532 DIHED = 20.6693
+ 1-4 NB = 16.9164 1-4 EEL = -688.5688 VDWAALS = 2751.0523
+ EELEC = -21248.7239 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.8688
+ Density = 0.9932
+ DV/DL = -65.9433
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 302.58 PRESS = 0.0
+ Etot = -15502.9006 EKtot = 3590.2805 EPtot = -19093.1811
+ BOND = 26.7204 ANGLE = 28.7532 DIHED = 20.6693
+ 1-4 NB = 16.9164 1-4 EEL = -688.5688 VDWAALS = 2751.0523
+ EELEC = -21248.7239 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.8688
+ Density = 0.9932
+ DV/DL = -65.9433
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 299.42 PRESS = 0.0
+ Etot = -15594.1051 EKtot = 3552.8013 EPtot = -19146.9063
+ BOND = 22.8698 ANGLE = 24.1087 DIHED = 19.1911
+ 1-4 NB = 15.1732 1-4 EEL = -680.0488 VDWAALS = 2790.1468
+ EELEC = -21338.3472 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59660.8490
+ Density = 0.9943
+ DV/DL = -58.0624
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 299.42 PRESS = 0.0
+ Etot = -15594.1051 EKtot = 3552.8013 EPtot = -19146.9063
+ BOND = 22.8698 ANGLE = 24.1087 DIHED = 19.1911
+ 1-4 NB = 15.1732 1-4 EEL = -680.0488 VDWAALS = 2790.1468
+ EELEC = -21338.3472 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59660.8490
+ Density = 0.9943
+ DV/DL = -58.0624
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 299.58 PRESS = 0.0
+ Etot = -15542.4905 EKtot = 3554.7031 EPtot = -19097.1936
+ BOND = 20.4876 ANGLE = 23.0356 DIHED = 20.4715
+ 1-4 NB = 16.1688 1-4 EEL = -678.3352 VDWAALS = 2805.8039
+ EELEC = -21304.8257 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.2080
+ Density = 0.9941
+ DV/DL = -63.8968
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 299.58 PRESS = 0.0
+ Etot = -15542.4905 EKtot = 3554.7031 EPtot = -19097.1936
+ BOND = 20.4876 ANGLE = 23.0356 DIHED = 20.4715
+ 1-4 NB = 16.1688 1-4 EEL = -678.3352 VDWAALS = 2805.8039
+ EELEC = -21304.8257 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.2080
+ Density = 0.9941
+ DV/DL = -63.8968
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 296.03 PRESS = 0.0
+ Etot = -15492.5158 EKtot = 3512.5332 EPtot = -19005.0490
+ BOND = 22.0285 ANGLE = 32.4272 DIHED = 23.3142
+ 1-4 NB = 17.5249 1-4 EEL = -680.1461 VDWAALS = 2784.0062
+ EELEC = -21204.2040 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59598.7190
+ Density = 0.9954
+ DV/DL = -59.6337
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 296.03 PRESS = 0.0
+ Etot = -15492.5158 EKtot = 3512.5332 EPtot = -19005.0490
+ BOND = 22.0285 ANGLE = 32.4272 DIHED = 23.3142
+ 1-4 NB = 17.5249 1-4 EEL = -680.1461 VDWAALS = 2784.0062
+ EELEC = -21204.2040 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59598.7190
+ Density = 0.9954
+ DV/DL = -59.6337
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 298.76 PRESS = 0.0
+ Etot = -15562.2077 EKtot = 3544.9443 EPtot = -19107.1521
+ BOND = 17.9851 ANGLE = 24.9571 DIHED = 23.5079
+ 1-4 NB = 13.3843 1-4 EEL = -678.3137 VDWAALS = 2825.4189
+ EELEC = -21334.0916 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.4074
+ Density = 0.9889
+ DV/DL = -67.2659
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 298.76 PRESS = 0.0
+ Etot = -15562.2077 EKtot = 3544.9443 EPtot = -19107.1521
+ BOND = 17.9851 ANGLE = 24.9571 DIHED = 23.5079
+ 1-4 NB = 13.3843 1-4 EEL = -678.3137 VDWAALS = 2825.4189
+ EELEC = -21334.0916 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.4074
+ Density = 0.9889
+ DV/DL = -67.2659
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 300.26 PRESS = 0.0
+ Etot = -15453.2323 EKtot = 3562.6899 EPtot = -19015.9223
+ BOND = 13.0084 ANGLE = 28.9074 DIHED = 18.2161
+ 1-4 NB = 14.9527 1-4 EEL = -670.2239 VDWAALS = 2727.0203
+ EELEC = -21147.8033 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60240.8445
+ Density = 0.9848
+ DV/DL = -65.5545
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 300.26 PRESS = 0.0
+ Etot = -15453.2323 EKtot = 3562.6899 EPtot = -19015.9223
+ BOND = 13.0084 ANGLE = 28.9074 DIHED = 18.2161
+ 1-4 NB = 14.9527 1-4 EEL = -670.2239 VDWAALS = 2727.0203
+ EELEC = -21147.8033 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60240.8445
+ Density = 0.9848
+ DV/DL = -65.5545
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 301.27 PRESS = 0.0
+ Etot = -15491.7115 EKtot = 3574.7798 EPtot = -19066.4913
+ BOND = 23.5207 ANGLE = 22.4254 DIHED = 18.8743
+ 1-4 NB = 14.9793 1-4 EEL = -674.7254 VDWAALS = 2945.4141
+ EELEC = -21416.9797 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60180.4807
+ Density = 0.9858
+ DV/DL = -59.5432
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 301.27 PRESS = 0.0
+ Etot = -15491.7115 EKtot = 3574.7798 EPtot = -19066.4913
+ BOND = 23.5207 ANGLE = 22.4254 DIHED = 18.8743
+ 1-4 NB = 14.9793 1-4 EEL = -674.7254 VDWAALS = 2945.4141
+ EELEC = -21416.9797 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60180.4807
+ Density = 0.9858
+ DV/DL = -59.5432
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 295.07 PRESS = 0.0
+ Etot = -15712.8236 EKtot = 3501.1421 EPtot = -19213.9657
+ BOND = 24.0174 ANGLE = 27.5953 DIHED = 17.1836
+ 1-4 NB = 15.9779 1-4 EEL = -676.6830 VDWAALS = 2820.6636
+ EELEC = -21442.7204 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60182.9015
+ Density = 0.9857
+ DV/DL = -64.8172
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 295.07 PRESS = 0.0
+ Etot = -15712.8236 EKtot = 3501.1421 EPtot = -19213.9657
+ BOND = 24.0174 ANGLE = 27.5953 DIHED = 17.1836
+ 1-4 NB = 15.9779 1-4 EEL = -676.6830 VDWAALS = 2820.6636
+ EELEC = -21442.7204 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60182.9015
+ Density = 0.9857
+ DV/DL = -64.8172
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 300.40 PRESS = 0.0
+ Etot = -15454.7008 EKtot = 3564.3838 EPtot = -19019.0846
+ BOND = 22.4587 ANGLE = 26.7030 DIHED = 23.1823
+ 1-4 NB = 15.7710 1-4 EEL = -672.6220 VDWAALS = 2713.8600
+ EELEC = -21148.4375 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60453.3801
+ Density = 0.9813
+ DV/DL = -72.6858
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 300.40 PRESS = 0.0
+ Etot = -15454.7008 EKtot = 3564.3838 EPtot = -19019.0846
+ BOND = 22.4587 ANGLE = 26.7030 DIHED = 23.1823
+ 1-4 NB = 15.7710 1-4 EEL = -672.6220 VDWAALS = 2713.8600
+ EELEC = -21148.4375 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60453.3801
+ Density = 0.9813
+ DV/DL = -72.6858
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 297.41 PRESS = 0.0
+ Etot = -15487.8223 EKtot = 3528.9373 EPtot = -19016.7596
+ BOND = 23.7962 ANGLE = 24.4144 DIHED = 16.5145
+ 1-4 NB = 15.9977 1-4 EEL = -675.0176 VDWAALS = 2759.8836
+ EELEC = -21182.3482 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60849.9322
+ Density = 0.9749
+ DV/DL = -70.9692
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 297.41 PRESS = 0.0
+ Etot = -15487.8223 EKtot = 3528.9373 EPtot = -19016.7596
+ BOND = 23.7962 ANGLE = 24.4144 DIHED = 16.5145
+ 1-4 NB = 15.9977 1-4 EEL = -675.0176 VDWAALS = 2759.8836
+ EELEC = -21182.3482 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60849.9322
+ Density = 0.9749
+ DV/DL = -70.9692
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 295.49 PRESS = 0.0
+ Etot = -15494.4737 EKtot = 3506.1899 EPtot = -19000.6636
+ BOND = 26.7257 ANGLE = 29.9689 DIHED = 22.5100
+ 1-4 NB = 18.1313 1-4 EEL = -686.0759 VDWAALS = 2778.3014
+ EELEC = -21190.2251 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60549.3576
+ Density = 0.9798
+ DV/DL = -64.7642
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 295.49 PRESS = 0.0
+ Etot = -15494.4737 EKtot = 3506.1899 EPtot = -19000.6636
+ BOND = 26.7257 ANGLE = 29.9689 DIHED = 22.5100
+ 1-4 NB = 18.1313 1-4 EEL = -686.0759 VDWAALS = 2778.3014
+ EELEC = -21190.2251 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60549.3576
+ Density = 0.9798
+ DV/DL = -64.7642
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.72 PRESS = 0.0
+ Etot = -15473.0726 EKtot = 3532.5527 EPtot = -19005.6253
+ BOND = 14.8228 ANGLE = 27.9138 DIHED = 23.8475
+ 1-4 NB = 16.1889 1-4 EEL = -677.1269 VDWAALS = 2679.0763
+ EELEC = -21090.3478 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60255.8027
+ Density = 0.9845
+ DV/DL = -74.1881
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.72 PRESS = 0.0
+ Etot = -15473.0726 EKtot = 3532.5527 EPtot = -19005.6253
+ BOND = 14.8228 ANGLE = 27.9138 DIHED = 23.8475
+ 1-4 NB = 16.1889 1-4 EEL = -677.1269 VDWAALS = 2679.0763
+ EELEC = -21090.3478 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60255.8027
+ Density = 0.9845
+ DV/DL = -74.1881
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.40 PRESS = 0.0
+ Etot = -15531.7464 EKtot = 3528.7638 EPtot = -19060.5102
+ BOND = 21.2635 ANGLE = 23.6791 DIHED = 21.9022
+ 1-4 NB = 15.6413 1-4 EEL = -678.3466 VDWAALS = 2787.9941
+ EELEC = -21252.6438 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.8788
+ Density = 0.9871
+ DV/DL = -65.1627
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.83 PRESS = 0.0
+ Etot = 89.7694 EKtot = 45.4710 EPtot = 74.5082
+ BOND = 4.0206 ANGLE = 3.8197 DIHED = 3.9453
+ 1-4 NB = 1.4722 1-4 EEL = 4.3000 VDWAALS = 67.7752
+ EELEC = 116.5205 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 403.0892
+ Density = 0.0066
+ DV/DL = 4.2843
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.40 PRESS = 0.0
+ Etot = -15531.7464 EKtot = 3528.7638 EPtot = -19060.5102
+ BOND = 21.2635 ANGLE = 23.6791 DIHED = 21.9022
+ 1-4 NB = 15.6413 1-4 EEL = -678.3466 VDWAALS = 2787.9941
+ EELEC = -21252.6438 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.8788
+ Density = 0.9871
+ DV/DL = -65.1627
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.83 PRESS = 0.0
+ Etot = 89.7694 EKtot = 45.4710 EPtot = 74.5082
+ BOND = 4.0206 ANGLE = 3.8197 DIHED = 3.9453
+ 1-4 NB = 1.4722 1-4 EEL = 4.3000 VDWAALS = 67.7752
+ EELEC = 116.5205 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 403.0892
+ Density = 0.0066
+ DV/DL = 4.2843
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.83 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -64.5117
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -64.5117
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 298.94 PRESS = 0.0
+ Etot = -15463.0708 EKtot = 3547.0376 EPtot = -19010.1084
+ BOND = 27.4583 ANGLE = 21.3584 DIHED = 23.4626
+ 1-4 NB = 15.2919 1-4 EEL = -678.0516 VDWAALS = 2802.5716
+ EELEC = -21222.1996 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60485.9022
+ Density = 0.9808
+ DV/DL = -68.7775
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 298.94 PRESS = 0.0
+ Etot = -15463.0708 EKtot = 3547.0376 EPtot = -19010.1084
+ BOND = 27.4583 ANGLE = 21.3584 DIHED = 23.4626
+ 1-4 NB = 15.2919 1-4 EEL = -678.0516 VDWAALS = 2802.5716
+ EELEC = -21222.1996 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60485.9022
+ Density = 0.9808
+ DV/DL = -68.7775
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 296.02 PRESS = 0.0
+ Etot = -15608.8111 EKtot = 3512.4048 EPtot = -19121.2159
+ BOND = 21.3905 ANGLE = 24.5618 DIHED = 16.5109
+ 1-4 NB = 18.1893 1-4 EEL = -681.3683 VDWAALS = 2968.4142
+ EELEC = -21488.9143 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60210.5919
+ Density = 0.9853
+ DV/DL = -69.1270
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 296.02 PRESS = 0.0
+ Etot = -15608.8111 EKtot = 3512.4048 EPtot = -19121.2159
+ BOND = 21.3905 ANGLE = 24.5618 DIHED = 16.5109
+ 1-4 NB = 18.1893 1-4 EEL = -681.3683 VDWAALS = 2968.4142
+ EELEC = -21488.9143 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60210.5919
+ Density = 0.9853
+ DV/DL = -69.1270
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 305.80 PRESS = 0.0
+ Etot = -15398.2681 EKtot = 3628.4526 EPtot = -19026.7207
+ BOND = 19.3339 ANGLE = 34.3570 DIHED = 16.6585
+ 1-4 NB = 14.5382 1-4 EEL = -677.4305 VDWAALS = 2782.4710
+ EELEC = -21216.6488 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59657.9740
+ Density = 0.9944
+ DV/DL = -61.4423
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 305.80 PRESS = 0.0
+ Etot = -15398.2681 EKtot = 3628.4526 EPtot = -19026.7207
+ BOND = 19.3339 ANGLE = 34.3570 DIHED = 16.6585
+ 1-4 NB = 14.5382 1-4 EEL = -677.4305 VDWAALS = 2782.4710
+ EELEC = -21216.6488 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59657.9740
+ Density = 0.9944
+ DV/DL = -61.4423
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 302.29 PRESS = 0.0
+ Etot = -15446.1763 EKtot = 3586.7913 EPtot = -19032.9676
+ BOND = 21.4761 ANGLE = 24.6405 DIHED = 22.8255
+ 1-4 NB = 16.9330 1-4 EEL = -675.2207 VDWAALS = 2694.3040
+ EELEC = -21137.9260 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60553.2946
+ Density = 0.9797
+ DV/DL = -61.6700
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 302.29 PRESS = 0.0
+ Etot = -15446.1763 EKtot = 3586.7913 EPtot = -19032.9676
+ BOND = 21.4761 ANGLE = 24.6405 DIHED = 22.8255
+ 1-4 NB = 16.9330 1-4 EEL = -675.2207 VDWAALS = 2694.3040
+ EELEC = -21137.9260 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60553.2946
+ Density = 0.9797
+ DV/DL = -61.6700
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 293.41 PRESS = 0.0
+ Etot = -15560.8882 EKtot = 3481.4255 EPtot = -19042.3137
+ BOND = 17.2432 ANGLE = 29.1759 DIHED = 22.2284
+ 1-4 NB = 12.4974 1-4 EEL = -674.1195 VDWAALS = 2805.6580
+ EELEC = -21254.9970 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59925.4703
+ Density = 0.9900
+ DV/DL = -60.8303
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 293.41 PRESS = 0.0
+ Etot = -15560.8882 EKtot = 3481.4255 EPtot = -19042.3137
+ BOND = 17.2432 ANGLE = 29.1759 DIHED = 22.2284
+ 1-4 NB = 12.4974 1-4 EEL = -674.1195 VDWAALS = 2805.6580
+ EELEC = -21254.9970 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59925.4703
+ Density = 0.9900
+ DV/DL = -60.8303
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 300.23 PRESS = 0.0
+ Etot = -15525.2074 EKtot = 3562.3582 EPtot = -19087.5656
+ BOND = 20.9587 ANGLE = 24.0117 DIHED = 25.5804
+ 1-4 NB = 14.3564 1-4 EEL = -675.9255 VDWAALS = 2849.3646
+ EELEC = -21345.9119 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.2480
+ Density = 0.9887
+ DV/DL = -60.9356
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 300.23 PRESS = 0.0
+ Etot = -15525.2074 EKtot = 3562.3582 EPtot = -19087.5656
+ BOND = 20.9587 ANGLE = 24.0117 DIHED = 25.5804
+ 1-4 NB = 14.3564 1-4 EEL = -675.9255 VDWAALS = 2849.3646
+ EELEC = -21345.9119 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59999.2480
+ Density = 0.9887
+ DV/DL = -60.9356
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 300.30 PRESS = 0.0
+ Etot = -15525.0213 EKtot = 3563.1733 EPtot = -19088.1946
+ BOND = 24.6494 ANGLE = 29.4015 DIHED = 17.2505
+ 1-4 NB = 15.0883 1-4 EEL = -679.2517 VDWAALS = 2824.2829
+ EELEC = -21319.6156 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.9948
+ Density = 0.9888
+ DV/DL = -70.0805
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 300.30 PRESS = 0.0
+ Etot = -15525.0213 EKtot = 3563.1733 EPtot = -19088.1946
+ BOND = 24.6494 ANGLE = 29.4015 DIHED = 17.2505
+ 1-4 NB = 15.0883 1-4 EEL = -679.2517 VDWAALS = 2824.2829
+ EELEC = -21319.6156 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.9948
+ Density = 0.9888
+ DV/DL = -70.0805
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 296.89 PRESS = 0.0
+ Etot = -15557.1534 EKtot = 3522.8003 EPtot = -19079.9537
+ BOND = 21.4369 ANGLE = 22.9527 DIHED = 29.0215
+ 1-4 NB = 15.5650 1-4 EEL = -679.6777 VDWAALS = 2746.8535
+ EELEC = -21236.1055 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59978.5542
+ Density = 0.9891
+ DV/DL = -63.2410
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 296.89 PRESS = 0.0
+ Etot = -15557.1532 EKtot = 3522.8005 EPtot = -19079.9537
+ BOND = 21.4369 ANGLE = 22.9527 DIHED = 29.0215
+ 1-4 NB = 15.5650 1-4 EEL = -679.6777 VDWAALS = 2746.8535
+ EELEC = -21236.1055 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59978.5542
+ Density = 0.9891
+ DV/DL = -63.2410
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 288.25 PRESS = 0.0
+ Etot = -15551.1060 EKtot = 3420.1987 EPtot = -18971.3048
+ BOND = 26.5395 ANGLE = 23.1465 DIHED = 17.2168
+ 1-4 NB = 13.7897 1-4 EEL = -675.9362 VDWAALS = 2801.6795
+ EELEC = -21177.7406 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59755.4853
+ Density = 0.9928
+ DV/DL = -57.3250
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 288.25 PRESS = 0.0
+ Etot = -15551.1063 EKtot = 3420.1985 EPtot = -18971.3048
+ BOND = 26.5395 ANGLE = 23.1465 DIHED = 17.2168
+ 1-4 NB = 13.7897 1-4 EEL = -675.9362 VDWAALS = 2801.6795
+ EELEC = -21177.7406 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59755.4853
+ Density = 0.9928
+ DV/DL = -57.3250
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 299.21 PRESS = 0.0
+ Etot = -15660.2772 EKtot = 3550.2825 EPtot = -19210.5597
+ BOND = 15.2719 ANGLE = 30.0019 DIHED = 19.5388
+ 1-4 NB = 14.4194 1-4 EEL = -681.8221 VDWAALS = 2809.6541
+ EELEC = -21417.6238 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.7240
+ Density = 0.9907
+ DV/DL = -60.7920
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 299.21 PRESS = 0.0
+ Etot = -15660.2775 EKtot = 3550.2822 EPtot = -19210.5597
+ BOND = 15.2719 ANGLE = 30.0019 DIHED = 19.5388
+ 1-4 NB = 14.4194 1-4 EEL = -681.8221 VDWAALS = 2809.6541
+ EELEC = -21417.6238 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59878.7240
+ Density = 0.9907
+ DV/DL = -60.7920
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 297.45 PRESS = 0.0
+ Etot = -15622.2373 EKtot = 3529.4028 EPtot = -19151.6402
+ BOND = 21.9817 ANGLE = 25.0147 DIHED = 15.3057
+ 1-4 NB = 17.4190 1-4 EEL = -684.6717 VDWAALS = 2842.4613
+ EELEC = -21389.1509 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59283.9580
+ Density = 1.0007
+ DV/DL = -66.8669
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 297.45 PRESS = 0.0
+ Etot = -15622.2373 EKtot = 3529.4028 EPtot = -19151.6402
+ BOND = 21.9817 ANGLE = 25.0147 DIHED = 15.3057
+ 1-4 NB = 17.4190 1-4 EEL = -684.6717 VDWAALS = 2842.4613
+ EELEC = -21389.1509 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59283.9580
+ Density = 1.0007
+ DV/DL = -66.8669
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 300.22 PRESS = 0.0
+ Etot = -15520.4053 EKtot = 3562.2112 EPtot = -19082.6164
+ BOND = 24.4972 ANGLE = 29.9171 DIHED = 21.2097
+ 1-4 NB = 19.9967 1-4 EEL = -686.4085 VDWAALS = 2787.6257
+ EELEC = -21279.4543 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59643.1538
+ Density = 0.9946
+ DV/DL = -69.5876
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 300.22 PRESS = 0.0
+ Etot = -15520.4053 EKtot = 3562.2112 EPtot = -19082.6164
+ BOND = 24.4972 ANGLE = 29.9171 DIHED = 21.2097
+ 1-4 NB = 19.9967 1-4 EEL = -686.4085 VDWAALS = 2787.6257
+ EELEC = -21279.4543 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59643.1538
+ Density = 0.9946
+ DV/DL = -69.5876
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 299.34 PRESS = 0.0
+ Etot = -15557.4099 EKtot = 3551.8835 EPtot = -19109.2934
+ BOND = 22.8610 ANGLE = 23.0624 DIHED = 17.9465
+ 1-4 NB = 15.4112 1-4 EEL = -684.5191 VDWAALS = 2765.0214
+ EELEC = -21269.0768 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.0243
+ Density = 0.9938
+ DV/DL = -58.2288
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 299.34 PRESS = 0.0
+ Etot = -15557.4099 EKtot = 3551.8835 EPtot = -19109.2934
+ BOND = 22.8610 ANGLE = 23.0624 DIHED = 17.9465
+ 1-4 NB = 15.4112 1-4 EEL = -684.5191 VDWAALS = 2765.0214
+ EELEC = -21269.0768 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.0243
+ Density = 0.9938
+ DV/DL = -58.2288
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 291.79 PRESS = 0.0
+ Etot = -15602.8365 EKtot = 3462.2446 EPtot = -19065.0811
+ BOND = 33.7239 ANGLE = 23.5047 DIHED = 17.0258
+ 1-4 NB = 16.0918 1-4 EEL = -676.9143 VDWAALS = 2714.3063
+ EELEC = -21192.8193 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59831.5181
+ Density = 0.9915
+ DV/DL = -64.3074
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 291.79 PRESS = 0.0
+ Etot = -15602.8365 EKtot = 3462.2446 EPtot = -19065.0811
+ BOND = 33.7239 ANGLE = 23.5047 DIHED = 17.0258
+ 1-4 NB = 16.0918 1-4 EEL = -676.9143 VDWAALS = 2714.3063
+ EELEC = -21192.8193 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59831.5181
+ Density = 0.9915
+ DV/DL = -64.3074
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 295.39 PRESS = 0.0
+ Etot = -15519.1163 EKtot = 3504.9680 EPtot = -19024.0843
+ BOND = 15.0209 ANGLE = 20.6521 DIHED = 32.9459
+ 1-4 NB = 14.7003 1-4 EEL = -685.3894 VDWAALS = 2667.3924
+ EELEC = -21089.4065 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60480.8738
+ Density = 0.9809
+ DV/DL = -65.4763
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 295.39 PRESS = 0.0
+ Etot = -15519.1163 EKtot = 3504.9680 EPtot = -19024.0843
+ BOND = 15.0209 ANGLE = 20.6521 DIHED = 32.9459
+ 1-4 NB = 14.7003 1-4 EEL = -685.3894 VDWAALS = 2667.3924
+ EELEC = -21089.4065 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60480.8738
+ Density = 0.9809
+ DV/DL = -65.4763
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 294.96 PRESS = 0.0
+ Etot = -15428.8727 EKtot = 3499.9072 EPtot = -18928.7799
+ BOND = 17.3522 ANGLE = 20.2413 DIHED = 25.4988
+ 1-4 NB = 15.0630 1-4 EEL = -672.4675 VDWAALS = 2797.3989
+ EELEC = -21131.8666 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.1603
+ Density = 0.9816
+ DV/DL = -73.0227
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 294.96 PRESS = 0.0
+ Etot = -15428.8727 EKtot = 3499.9072 EPtot = -18928.7799
+ BOND = 17.3522 ANGLE = 20.2413 DIHED = 25.4988
+ 1-4 NB = 15.0630 1-4 EEL = -672.4675 VDWAALS = 2797.3989
+ EELEC = -21131.8666 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.1603
+ Density = 0.9816
+ DV/DL = -73.0227
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 300.28 PRESS = 0.0
+ Etot = -15451.2023 EKtot = 3562.9314 EPtot = -19014.1337
+ BOND = 20.3704 ANGLE = 33.6384 DIHED = 22.1303
+ 1-4 NB = 14.9056 1-4 EEL = -676.0231 VDWAALS = 2678.5007
+ EELEC = -21107.6559 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60385.2793
+ Density = 0.9824
+ DV/DL = -72.9463
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 300.28 PRESS = 0.0
+ Etot = -15451.2023 EKtot = 3562.9314 EPtot = -19014.1337
+ BOND = 20.3704 ANGLE = 33.6384 DIHED = 22.1303
+ 1-4 NB = 14.9056 1-4 EEL = -676.0231 VDWAALS = 2678.5007
+ EELEC = -21107.6559 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60385.2793
+ Density = 0.9824
+ DV/DL = -72.9463
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 294.12 PRESS = 0.0
+ Etot = -15591.0664 EKtot = 3489.9458 EPtot = -19081.0122
+ BOND = 20.6311 ANGLE = 30.4640 DIHED = 19.8493
+ 1-4 NB = 16.9928 1-4 EEL = -682.8196 VDWAALS = 2919.7736
+ EELEC = -21405.9035 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60619.4396
+ Density = 0.9786
+ DV/DL = -71.2763
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 294.12 PRESS = 0.0
+ Etot = -15591.0664 EKtot = 3489.9458 EPtot = -19081.0122
+ BOND = 20.6311 ANGLE = 30.4640 DIHED = 19.8493
+ 1-4 NB = 16.9928 1-4 EEL = -682.8196 VDWAALS = 2919.7736
+ EELEC = -21405.9035 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60619.4396
+ Density = 0.9786
+ DV/DL = -71.2763
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 300.61 PRESS = 0.0
+ Etot = -15271.0787 EKtot = 3566.9182 EPtot = -18837.9969
+ BOND = 23.2736 ANGLE = 31.5911 DIHED = 19.3103
+ 1-4 NB = 15.4942 1-4 EEL = -682.9230 VDWAALS = 2766.2387
+ EELEC = -21010.9819 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60389.9677
+ Density = 0.9823
+ DV/DL = -75.8481
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 300.61 PRESS = 0.0
+ Etot = -15271.0787 EKtot = 3566.9182 EPtot = -18837.9969
+ BOND = 23.2736 ANGLE = 31.5911 DIHED = 19.3103
+ 1-4 NB = 15.4942 1-4 EEL = -682.9230 VDWAALS = 2766.2387
+ EELEC = -21010.9819 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60389.9677
+ Density = 0.9823
+ DV/DL = -75.8481
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 301.21 PRESS = 0.0
+ Etot = -15455.8644 EKtot = 3574.0315 EPtot = -19029.8959
+ BOND = 32.2984 ANGLE = 27.7217 DIHED = 24.3237
+ 1-4 NB = 17.5020 1-4 EEL = -680.3577 VDWAALS = 2696.0319
+ EELEC = -21147.4157 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60538.5566
+ Density = 0.9799
+ DV/DL = -71.4035
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 301.21 PRESS = 0.0
+ Etot = -15455.8644 EKtot = 3574.0315 EPtot = -19029.8959
+ BOND = 32.2984 ANGLE = 27.7217 DIHED = 24.3237
+ 1-4 NB = 17.5020 1-4 EEL = -680.3577 VDWAALS = 2696.0319
+ EELEC = -21147.4157 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60538.5566
+ Density = 0.9799
+ DV/DL = -71.4035
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 293.31 PRESS = 0.0
+ Etot = -15572.1532 EKtot = 3480.2854 EPtot = -19052.4386
+ BOND = 19.2488 ANGLE = 29.9472 DIHED = 19.1609
+ 1-4 NB = 16.3371 1-4 EEL = -676.0929 VDWAALS = 2721.4673
+ EELEC = -21182.5070 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60409.6070
+ Density = 0.9820
+ DV/DL = -67.6738
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 293.31 PRESS = 0.0
+ Etot = -15572.1532 EKtot = 3480.2854 EPtot = -19052.4386
+ BOND = 19.2488 ANGLE = 29.9472 DIHED = 19.1609
+ 1-4 NB = 16.3371 1-4 EEL = -676.0929 VDWAALS = 2721.4673
+ EELEC = -21182.5070 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60409.6070
+ Density = 0.9820
+ DV/DL = -67.6738
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 299.72 PRESS = 0.0
+ Etot = -15405.8780 EKtot = 3556.3730 EPtot = -18962.2511
+ BOND = 26.1521 ANGLE = 21.0282 DIHED = 20.2399
+ 1-4 NB = 14.6636 1-4 EEL = -680.4394 VDWAALS = 2764.2613
+ EELEC = -21128.1567 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.4615
+ Density = 0.9835
+ DV/DL = -65.8810
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 299.72 PRESS = 0.0
+ Etot = -15405.8780 EKtot = 3556.3730 EPtot = -18962.2511
+ BOND = 26.1521 ANGLE = 21.0282 DIHED = 20.2399
+ 1-4 NB = 14.6636 1-4 EEL = -680.4394 VDWAALS = 2764.2613
+ EELEC = -21128.1567 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.4615
+ Density = 0.9835
+ DV/DL = -65.8810
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 292.92 PRESS = 0.0
+ Etot = -15628.8725 EKtot = 3475.6030 EPtot = -19104.4755
+ BOND = 22.4034 ANGLE = 30.3651 DIHED = 24.5426
+ 1-4 NB = 15.3381 1-4 EEL = -683.6295 VDWAALS = 2830.5540
+ EELEC = -21344.0493 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59690.5169
+ Density = 0.9938
+ DV/DL = -73.1081
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 292.92 PRESS = 0.0
+ Etot = -15628.8725 EKtot = 3475.6030 EPtot = -19104.4755
+ BOND = 22.4034 ANGLE = 30.3651 DIHED = 24.5426
+ 1-4 NB = 15.3381 1-4 EEL = -683.6295 VDWAALS = 2830.5540
+ EELEC = -21344.0493 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59690.5169
+ Density = 0.9938
+ DV/DL = -73.1081
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 296.58 PRESS = 0.0
+ Etot = -15592.8470 EKtot = 3519.0173 EPtot = -19111.8644
+ BOND = 16.2700 ANGLE = 24.4376 DIHED = 24.0526
+ 1-4 NB = 14.0141 1-4 EEL = -681.0914 VDWAALS = 2886.4380
+ EELEC = -21395.9853 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59556.7059
+ Density = 0.9961
+ DV/DL = -67.0389
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 296.58 PRESS = 0.0
+ Etot = -15592.8470 EKtot = 3519.0173 EPtot = -19111.8644
+ BOND = 16.2700 ANGLE = 24.4376 DIHED = 24.0526
+ 1-4 NB = 14.0141 1-4 EEL = -681.0914 VDWAALS = 2886.4380
+ EELEC = -21395.9853 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59556.7059
+ Density = 0.9961
+ DV/DL = -67.0389
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 299.00 PRESS = 0.0
+ Etot = -15523.9986 EKtot = 3547.8491 EPtot = -19071.8477
+ BOND = 18.8709 ANGLE = 31.5806 DIHED = 15.2593
+ 1-4 NB = 16.0898 1-4 EEL = -682.1808 VDWAALS = 2843.3839
+ EELEC = -21314.8514 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.1317
+ Density = 0.9935
+ DV/DL = -66.4930
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 299.00 PRESS = 0.0
+ Etot = -15523.9986 EKtot = 3547.8491 EPtot = -19071.8477
+ BOND = 18.8709 ANGLE = 31.5806 DIHED = 15.2593
+ 1-4 NB = 16.0898 1-4 EEL = -682.1808 VDWAALS = 2843.3839
+ EELEC = -21314.8514 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.1317
+ Density = 0.9935
+ DV/DL = -66.4930
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 300.92 PRESS = 0.0
+ Etot = -15558.6205 EKtot = 3570.5229 EPtot = -19129.1434
+ BOND = 21.1679 ANGLE = 24.5101 DIHED = 24.3004
+ 1-4 NB = 15.4460 1-4 EEL = -682.3199 VDWAALS = 2757.4157
+ EELEC = -21289.6637 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59120.9308
+ Density = 1.0034
+ DV/DL = -71.2061
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 300.92 PRESS = 0.0
+ Etot = -15558.6205 EKtot = 3570.5229 EPtot = -19129.1434
+ BOND = 21.1679 ANGLE = 24.5101 DIHED = 24.3004
+ 1-4 NB = 15.4460 1-4 EEL = -682.3199 VDWAALS = 2757.4157
+ EELEC = -21289.6637 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59120.9308
+ Density = 1.0034
+ DV/DL = -71.2061
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 303.18 PRESS = 0.0
+ Etot = -15445.6641 EKtot = 3597.4368 EPtot = -19043.1009
+ BOND = 27.8871 ANGLE = 23.0220 DIHED = 24.1889
+ 1-4 NB = 14.8740 1-4 EEL = -672.5578 VDWAALS = 2790.3380
+ EELEC = -21250.8532 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59449.3223
+ Density = 0.9979
+ DV/DL = -59.6303
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 303.18 PRESS = 0.0
+ Etot = -15445.6641 EKtot = 3597.4368 EPtot = -19043.1009
+ BOND = 27.8871 ANGLE = 23.0220 DIHED = 24.1889
+ 1-4 NB = 14.8740 1-4 EEL = -672.5578 VDWAALS = 2790.3380
+ EELEC = -21250.8532 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59449.3223
+ Density = 0.9979
+ DV/DL = -59.6303
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 301.13 PRESS = 0.0
+ Etot = -15529.8828 EKtot = 3573.1123 EPtot = -19102.9951
+ BOND = 19.0368 ANGLE = 30.3611 DIHED = 24.2836
+ 1-4 NB = 13.4510 1-4 EEL = -679.9708 VDWAALS = 2864.3880
+ EELEC = -21374.5448 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.2028
+ Density = 0.9857
+ DV/DL = -62.2215
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 301.13 PRESS = 0.0
+ Etot = -15529.8828 EKtot = 3573.1123 EPtot = -19102.9951
+ BOND = 19.0368 ANGLE = 30.3611 DIHED = 24.2836
+ 1-4 NB = 13.4510 1-4 EEL = -679.9708 VDWAALS = 2864.3880
+ EELEC = -21374.5448 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.2028
+ Density = 0.9857
+ DV/DL = -62.2215
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 301.01 PRESS = 0.0
+ Etot = -15337.4368 EKtot = 3571.6357 EPtot = -18909.0726
+ BOND = 17.2345 ANGLE = 18.5497 DIHED = 21.5537
+ 1-4 NB = 16.0471 1-4 EEL = -681.8431 VDWAALS = 2752.0605
+ EELEC = -21052.6750 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.6783
+ Density = 0.9846
+ DV/DL = -66.3547
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 301.01 PRESS = 0.0
+ Etot = -15337.4368 EKtot = 3571.6357 EPtot = -18909.0726
+ BOND = 17.2345 ANGLE = 18.5497 DIHED = 21.5537
+ 1-4 NB = 16.0471 1-4 EEL = -681.8431 VDWAALS = 2752.0605
+ EELEC = -21052.6750 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.6783
+ Density = 0.9846
+ DV/DL = -66.3547
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 294.71 PRESS = 0.0
+ Etot = -15571.4618 EKtot = 3496.8684 EPtot = -19068.3302
+ BOND = 19.7459 ANGLE = 32.3512 DIHED = 20.2415
+ 1-4 NB = 14.2004 1-4 EEL = -676.1501 VDWAALS = 2826.6810
+ EELEC = -21305.4001 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60000.7950
+ Density = 0.9887
+ DV/DL = -78.2363
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 294.71 PRESS = 0.0
+ Etot = -15571.4618 EKtot = 3496.8684 EPtot = -19068.3302
+ BOND = 19.7459 ANGLE = 32.3512 DIHED = 20.2415
+ 1-4 NB = 14.2004 1-4 EEL = -676.1501 VDWAALS = 2826.6810
+ EELEC = -21305.4001 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60000.7950
+ Density = 0.9887
+ DV/DL = -78.2363
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 290.80 PRESS = 0.0
+ Etot = -15596.5433 EKtot = 3450.4790 EPtot = -19047.0223
+ BOND = 16.8105 ANGLE = 18.6490 DIHED = 23.4328
+ 1-4 NB = 14.9508 1-4 EEL = -686.3449 VDWAALS = 2862.0704
+ EELEC = -21296.5910 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.0796
+ Density = 0.9935
+ DV/DL = -61.0184
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 290.80 PRESS = 0.0
+ Etot = -15596.5433 EKtot = 3450.4790 EPtot = -19047.0223
+ BOND = 16.8105 ANGLE = 18.6490 DIHED = 23.4328
+ 1-4 NB = 14.9508 1-4 EEL = -686.3449 VDWAALS = 2862.0704
+ EELEC = -21296.5910 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.0796
+ Density = 0.9935
+ DV/DL = -61.0184
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 304.83 PRESS = 0.0
+ Etot = -15432.2228 EKtot = 3616.9614 EPtot = -19049.1842
+ BOND = 31.4773 ANGLE = 24.0168 DIHED = 15.1990
+ 1-4 NB = 16.6856 1-4 EEL = -677.4434 VDWAALS = 2717.9537
+ EELEC = -21177.0731 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59351.8252
+ Density = 0.9995
+ DV/DL = -62.6439
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 304.83 PRESS = 0.0
+ Etot = -15432.2228 EKtot = 3616.9614 EPtot = -19049.1842
+ BOND = 31.4773 ANGLE = 24.0168 DIHED = 15.1990
+ 1-4 NB = 16.6856 1-4 EEL = -677.4434 VDWAALS = 2717.9537
+ EELEC = -21177.0731 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59351.8252
+ Density = 0.9995
+ DV/DL = -62.6439
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 299.76 PRESS = 0.0
+ Etot = -15518.1628 EKtot = 3556.8062 EPtot = -19074.9689
+ BOND = 12.7094 ANGLE = 19.1323 DIHED = 26.0993
+ 1-4 NB = 15.6987 1-4 EEL = -674.5870 VDWAALS = 2822.0343
+ EELEC = -21296.0560 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.8001
+ Density = 0.9880
+ DV/DL = -68.0303
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 299.76 PRESS = 0.0
+ Etot = -15518.1628 EKtot = 3556.8062 EPtot = -19074.9689
+ BOND = 12.7094 ANGLE = 19.1323 DIHED = 26.0993
+ 1-4 NB = 15.6987 1-4 EEL = -674.5870 VDWAALS = 2822.0343
+ EELEC = -21296.0560 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.8001
+ Density = 0.9880
+ DV/DL = -68.0303
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 304.49 PRESS = 0.0
+ Etot = -15363.5757 EKtot = 3612.9827 EPtot = -18976.5584
+ BOND = 23.9905 ANGLE = 24.2106 DIHED = 25.6825
+ 1-4 NB = 16.5009 1-4 EEL = -683.8094 VDWAALS = 2721.7613
+ EELEC = -21104.8947 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59667.5628
+ Density = 0.9942
+ DV/DL = -66.9271
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 304.49 PRESS = 0.0
+ Etot = -15363.5757 EKtot = 3612.9827 EPtot = -18976.5584
+ BOND = 23.9905 ANGLE = 24.2106 DIHED = 25.6825
+ 1-4 NB = 16.5009 1-4 EEL = -683.8094 VDWAALS = 2721.7613
+ EELEC = -21104.8947 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59667.5628
+ Density = 0.9942
+ DV/DL = -66.9271
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 302.63 PRESS = 0.0
+ Etot = -15400.6198 EKtot = 3590.8291 EPtot = -18991.4489
+ BOND = 20.7250 ANGLE = 27.7181 DIHED = 22.4637
+ 1-4 NB = 16.0303 1-4 EEL = -678.0874 VDWAALS = 2768.5418
+ EELEC = -21168.8405 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.3807
+ Density = 0.9898
+ DV/DL = -65.7168
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 302.63 PRESS = 0.0
+ Etot = -15400.6198 EKtot = 3590.8291 EPtot = -18991.4489
+ BOND = 20.7250 ANGLE = 27.7181 DIHED = 22.4637
+ 1-4 NB = 16.0303 1-4 EEL = -678.0874 VDWAALS = 2768.5418
+ EELEC = -21168.8405 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.3807
+ Density = 0.9898
+ DV/DL = -65.7168
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 297.12 PRESS = 0.0
+ Etot = -15621.0813 EKtot = 3525.4424 EPtot = -19146.5236
+ BOND = 17.2032 ANGLE = 24.2430 DIHED = 19.7829
+ 1-4 NB = 15.4816 1-4 EEL = -675.1357 VDWAALS = 2876.9534
+ EELEC = -21425.0520 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59521.6406
+ Density = 0.9967
+ DV/DL = -73.7636
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 297.12 PRESS = 0.0
+ Etot = -15621.0813 EKtot = 3525.4424 EPtot = -19146.5236
+ BOND = 17.2032 ANGLE = 24.2430 DIHED = 19.7829
+ 1-4 NB = 15.4816 1-4 EEL = -675.1357 VDWAALS = 2876.9534
+ EELEC = -21425.0520 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59521.6406
+ Density = 0.9967
+ DV/DL = -73.7636
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 295.15 PRESS = 0.0
+ Etot = -15508.7691 EKtot = 3502.0967 EPtot = -19010.8658
+ BOND = 18.6113 ANGLE = 18.8690 DIHED = 19.0911
+ 1-4 NB = 16.7303 1-4 EEL = -682.6515 VDWAALS = 2848.1629
+ EELEC = -21249.6790 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59442.3832
+ Density = 0.9980
+ DV/DL = -62.1702
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 295.15 PRESS = 0.0
+ Etot = -15508.7691 EKtot = 3502.0967 EPtot = -19010.8658
+ BOND = 18.6113 ANGLE = 18.8690 DIHED = 19.0911
+ 1-4 NB = 16.7303 1-4 EEL = -682.6515 VDWAALS = 2848.1629
+ EELEC = -21249.6790 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59442.3832
+ Density = 0.9980
+ DV/DL = -62.1702
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 294.86 PRESS = 0.0
+ Etot = -15554.0144 EKtot = 3498.6785 EPtot = -19052.6929
+ BOND = 25.3333 ANGLE = 26.3164 DIHED = 26.8705
+ 1-4 NB = 15.4199 1-4 EEL = -687.2377 VDWAALS = 2718.1527
+ EELEC = -21177.5480 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59778.3404
+ Density = 0.9924
+ DV/DL = -67.0816
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 294.86 PRESS = 0.0
+ Etot = -15554.0144 EKtot = 3498.6785 EPtot = -19052.6929
+ BOND = 25.3333 ANGLE = 26.3164 DIHED = 26.8705
+ 1-4 NB = 15.4199 1-4 EEL = -687.2377 VDWAALS = 2718.1527
+ EELEC = -21177.5480 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59778.3404
+ Density = 0.9924
+ DV/DL = -67.0816
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 294.10 PRESS = 0.0
+ Etot = -15636.1153 EKtot = 3489.6880 EPtot = -19125.8033
+ BOND = 19.6050 ANGLE = 24.8883 DIHED = 21.4454
+ 1-4 NB = 15.7924 1-4 EEL = -688.1209 VDWAALS = 2823.2421
+ EELEC = -21342.6555 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59711.4234
+ Density = 0.9935
+ DV/DL = -70.4755
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 294.10 PRESS = 0.0
+ Etot = -15636.1153 EKtot = 3489.6880 EPtot = -19125.8033
+ BOND = 19.6050 ANGLE = 24.8883 DIHED = 21.4454
+ 1-4 NB = 15.7924 1-4 EEL = -688.1209 VDWAALS = 2823.2421
+ EELEC = -21342.6555 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59711.4234
+ Density = 0.9935
+ DV/DL = -70.4755
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 300.94 PRESS = 0.0
+ Etot = -15548.2407 EKtot = 3570.7573 EPtot = -19118.9980
+ BOND = 23.2163 ANGLE = 25.0755 DIHED = 26.2821
+ 1-4 NB = 12.7740 1-4 EEL = -678.3302 VDWAALS = 2775.3112
+ EELEC = -21303.3270 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59526.1323
+ Density = 0.9966
+ DV/DL = -64.3128
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 300.94 PRESS = 0.0
+ Etot = -15548.2407 EKtot = 3570.7573 EPtot = -19118.9980
+ BOND = 23.2163 ANGLE = 25.0755 DIHED = 26.2821
+ 1-4 NB = 12.7740 1-4 EEL = -678.3302 VDWAALS = 2775.3112
+ EELEC = -21303.3270 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59526.1323
+ Density = 0.9966
+ DV/DL = -64.3128
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 298.43 PRESS = 0.0
+ Etot = -15545.6934 EKtot = 3540.9897 EPtot = -19086.6831
+ BOND = 15.8246 ANGLE = 21.9551 DIHED = 28.0110
+ 1-4 NB = 14.1059 1-4 EEL = -671.2726 VDWAALS = 2744.3832
+ EELEC = -21239.6904 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.0995
+ Density = 0.9887
+ DV/DL = -60.4542
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 298.43 PRESS = 0.0
+ Etot = -15545.6934 EKtot = 3540.9897 EPtot = -19086.6831
+ BOND = 15.8246 ANGLE = 21.9551 DIHED = 28.0110
+ 1-4 NB = 14.1059 1-4 EEL = -671.2726 VDWAALS = 2744.3832
+ EELEC = -21239.6904 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.0995
+ Density = 0.9887
+ DV/DL = -60.4542
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 294.80 PRESS = 0.0
+ Etot = -15538.5781 EKtot = 3497.9641 EPtot = -19036.5423
+ BOND = 22.1156 ANGLE = 15.2882 DIHED = 27.6542
+ 1-4 NB = 17.7351 1-4 EEL = -676.1539 VDWAALS = 2752.2251
+ EELEC = -21195.4064 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60227.6849
+ Density = 0.9850
+ DV/DL = -64.1493
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 294.80 PRESS = 0.0
+ Etot = -15538.5781 EKtot = 3497.9641 EPtot = -19036.5423
+ BOND = 22.1156 ANGLE = 15.2882 DIHED = 27.6542
+ 1-4 NB = 17.7351 1-4 EEL = -676.1539 VDWAALS = 2752.2251
+ EELEC = -21195.4064 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60227.6849
+ Density = 0.9850
+ DV/DL = -64.1493
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 296.80 PRESS = 0.0
+ Etot = -15483.2645 EKtot = 3521.7100 EPtot = -19004.9745
+ BOND = 23.9222 ANGLE = 25.8213 DIHED = 24.0789
+ 1-4 NB = 15.6677 1-4 EEL = -676.8358 VDWAALS = 2780.3525
+ EELEC = -21197.9812 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60119.4677
+ Density = 0.9868
+ DV/DL = -64.9521
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 296.80 PRESS = 0.0
+ Etot = -15483.2645 EKtot = 3521.7100 EPtot = -19004.9745
+ BOND = 23.9222 ANGLE = 25.8213 DIHED = 24.0789
+ 1-4 NB = 15.6677 1-4 EEL = -676.8358 VDWAALS = 2780.3525
+ EELEC = -21197.9812 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60119.4677
+ Density = 0.9868
+ DV/DL = -64.9521
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 293.93 PRESS = 0.0
+ Etot = -15662.0396 EKtot = 3487.6675 EPtot = -19149.7071
+ BOND = 21.8993 ANGLE = 21.0639 DIHED = 22.1508
+ 1-4 NB = 14.7951 1-4 EEL = -674.8035 VDWAALS = 2739.1786
+ EELEC = -21293.9912 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.7367
+ Density = 0.9896
+ DV/DL = -63.1678
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 293.93 PRESS = 0.0
+ Etot = -15662.0396 EKtot = 3487.6675 EPtot = -19149.7071
+ BOND = 21.8993 ANGLE = 21.0639 DIHED = 22.1508
+ 1-4 NB = 14.7951 1-4 EEL = -674.8035 VDWAALS = 2739.1786
+ EELEC = -21293.9912 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59949.7367
+ Density = 0.9896
+ DV/DL = -63.1678
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 301.58 PRESS = 0.0
+ Etot = -15343.5392 EKtot = 3578.4500 EPtot = -18921.9892
+ BOND = 22.4434 ANGLE = 28.2262 DIHED = 25.2284
+ 1-4 NB = 14.3841 1-4 EEL = -677.8766 VDWAALS = 2860.5809
+ EELEC = -21194.9756 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60052.6099
+ Density = 0.9879
+ DV/DL = -69.0427
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 301.58 PRESS = 0.0
+ Etot = -15343.5392 EKtot = 3578.4500 EPtot = -18921.9892
+ BOND = 22.4434 ANGLE = 28.2262 DIHED = 25.2284
+ 1-4 NB = 14.3841 1-4 EEL = -677.8766 VDWAALS = 2860.5809
+ EELEC = -21194.9756 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60052.6099
+ Density = 0.9879
+ DV/DL = -69.0427
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 300.43 PRESS = 0.0
+ Etot = -15506.1326 EKtot = 3564.7358 EPtot = -19070.8685
+ BOND = 22.9011 ANGLE = 19.4311 DIHED = 24.3686
+ 1-4 NB = 16.1472 1-4 EEL = -676.1236 VDWAALS = 2774.6413
+ EELEC = -21252.2341 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.7185
+ Density = 0.9857
+ DV/DL = -62.2046
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 300.43 PRESS = 0.0
+ Etot = -15506.1326 EKtot = 3564.7358 EPtot = -19070.8685
+ BOND = 22.9011 ANGLE = 19.4311 DIHED = 24.3686
+ 1-4 NB = 16.1472 1-4 EEL = -676.1236 VDWAALS = 2774.6413
+ EELEC = -21252.2341 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.7185
+ Density = 0.9857
+ DV/DL = -62.2046
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 293.57 PRESS = 0.0
+ Etot = -15656.0807 EKtot = 3483.3188 EPtot = -19139.3996
+ BOND = 16.3534 ANGLE = 29.1490 DIHED = 23.2304
+ 1-4 NB = 13.2703 1-4 EEL = -672.0765 VDWAALS = 2801.2078
+ EELEC = -21350.5340 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59582.4968
+ Density = 0.9957
+ DV/DL = -63.1515
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 293.57 PRESS = 0.0
+ Etot = -15656.0807 EKtot = 3483.3188 EPtot = -19139.3996
+ BOND = 16.3534 ANGLE = 29.1490 DIHED = 23.2304
+ 1-4 NB = 13.2703 1-4 EEL = -672.0765 VDWAALS = 2801.2078
+ EELEC = -21350.5340 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59582.4968
+ Density = 0.9957
+ DV/DL = -63.1515
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 288.86 PRESS = 0.0
+ Etot = -15753.0931 EKtot = 3427.4478 EPtot = -19180.5409
+ BOND = 24.2501 ANGLE = 23.5897 DIHED = 17.7970
+ 1-4 NB = 13.0525 1-4 EEL = -669.0131 VDWAALS = 2858.5829
+ EELEC = -21448.7999 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59615.2911
+ Density = 0.9951
+ DV/DL = -70.1669
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 288.86 PRESS = 0.0
+ Etot = -15753.0931 EKtot = 3427.4478 EPtot = -19180.5409
+ BOND = 24.2501 ANGLE = 23.5897 DIHED = 17.7970
+ 1-4 NB = 13.0525 1-4 EEL = -669.0131 VDWAALS = 2858.5829
+ EELEC = -21448.7999 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59615.2911
+ Density = 0.9951
+ DV/DL = -70.1669
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 298.41 PRESS = 0.0
+ Etot = -15559.5860 EKtot = 3540.8318 EPtot = -19100.4178
+ BOND = 13.4937 ANGLE = 24.8618 DIHED = 20.8479
+ 1-4 NB = 19.1042 1-4 EEL = -677.9619 VDWAALS = 2734.6070
+ EELEC = -21235.3705 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59813.8512
+ Density = 0.9918
+ DV/DL = -60.9857
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 298.41 PRESS = 0.0
+ Etot = -15559.5860 EKtot = 3540.8318 EPtot = -19100.4178
+ BOND = 13.4937 ANGLE = 24.8618 DIHED = 20.8479
+ 1-4 NB = 19.1042 1-4 EEL = -677.9619 VDWAALS = 2734.6070
+ EELEC = -21235.3705 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59813.8512
+ Density = 0.9918
+ DV/DL = -60.9857
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 293.48 PRESS = 0.0
+ Etot = -15519.2943 EKtot = 3482.3311 EPtot = -19001.6254
+ BOND = 28.5814 ANGLE = 33.5485 DIHED = 23.8818
+ 1-4 NB = 15.0674 1-4 EEL = -672.2172 VDWAALS = 2711.2997
+ EELEC = -21141.7870 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59687.6811
+ Density = 0.9939
+ DV/DL = -67.0584
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 293.48 PRESS = 0.0
+ Etot = -15519.2943 EKtot = 3482.3311 EPtot = -19001.6254
+ BOND = 28.5814 ANGLE = 33.5485 DIHED = 23.8818
+ 1-4 NB = 15.0674 1-4 EEL = -672.2172 VDWAALS = 2711.2997
+ EELEC = -21141.7870 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59687.6811
+ Density = 0.9939
+ DV/DL = -67.0584
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.57 PRESS = 0.0
+ Etot = -15527.3367 EKtot = 3530.8480 EPtot = -19058.1847
+ BOND = 21.5122 ANGLE = 24.4768 DIHED = 22.1501
+ 1-4 NB = 15.5268 1-4 EEL = -678.6786 VDWAALS = 2784.6822
+ EELEC = -21247.8542 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59948.3846
+ Density = 0.9896
+ DV/DL = -66.2544
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.76 PRESS = 0.0
+ Etot = 78.7541 EKtot = 44.5778 EPtot = 66.1812
+ BOND = 4.1109 ANGLE = 3.9114 DIHED = 3.9820
+ 1-4 NB = 1.4529 1-4 EEL = 4.3851 VDWAALS = 67.9826
+ EELEC = 105.2527 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 384.8142
+ Density = 0.0064
+ DV/DL = 4.3451
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.57 PRESS = 0.0
+ Etot = -15527.3367 EKtot = 3530.8480 EPtot = -19058.1847
+ BOND = 21.5122 ANGLE = 24.4768 DIHED = 22.1501
+ 1-4 NB = 15.5268 1-4 EEL = -678.6786 VDWAALS = 2784.6822
+ EELEC = -21247.8542 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59948.3846
+ Density = 0.9896
+ DV/DL = -66.2544
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.76 PRESS = 0.0
+ Etot = 78.7541 EKtot = 44.5778 EPtot = 66.1812
+ BOND = 4.1109 ANGLE = 3.9114 DIHED = 3.9820
+ 1-4 NB = 1.4529 1-4 EEL = 4.3851 VDWAALS = 67.9826
+ EELEC = 105.2527 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 384.8142
+ Density = 0.0064
+ DV/DL = 4.3451
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.76 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -65.5920
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -65.5920
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 301.46 PRESS = 0.0
+ Etot = -15514.6003 EKtot = 3577.0337 EPtot = -19091.6340
+ BOND = 21.7001 ANGLE = 25.4543 DIHED = 22.9858
+ 1-4 NB = 19.7802 1-4 EEL = -685.9193 VDWAALS = 2660.7806
+ EELEC = -21156.4158 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.5203
+ Density = 0.9840
+ DV/DL = -64.9344
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 301.46 PRESS = 0.0
+ Etot = -15514.6003 EKtot = 3577.0337 EPtot = -19091.6340
+ BOND = 21.7001 ANGLE = 25.4543 DIHED = 22.9858
+ 1-4 NB = 19.7802 1-4 EEL = -685.9193 VDWAALS = 2660.7806
+ EELEC = -21156.4158 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.5203
+ Density = 0.9840
+ DV/DL = -64.9344
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 302.42 PRESS = 0.0
+ Etot = -15339.7417 EKtot = 3588.3484 EPtot = -18928.0900
+ BOND = 28.0567 ANGLE = 22.9055 DIHED = 25.4027
+ 1-4 NB = 16.6455 1-4 EEL = -683.8106 VDWAALS = 2763.0732
+ EELEC = -21100.3630 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.7790
+ Density = 0.9909
+ DV/DL = -70.5405
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 302.42 PRESS = 0.0
+ Etot = -15339.7417 EKtot = 3588.3484 EPtot = -18928.0900
+ BOND = 28.0567 ANGLE = 22.9055 DIHED = 25.4027
+ 1-4 NB = 16.6455 1-4 EEL = -683.8106 VDWAALS = 2763.0732
+ EELEC = -21100.3630 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.7790
+ Density = 0.9909
+ DV/DL = -70.5405
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 301.59 PRESS = 0.0
+ Etot = -15433.4063 EKtot = 3578.5449 EPtot = -19011.9512
+ BOND = 16.0292 ANGLE = 23.5070 DIHED = 21.1826
+ 1-4 NB = 15.1431 1-4 EEL = -676.8312 VDWAALS = 2674.9728
+ EELEC = -21085.9547 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60241.8496
+ Density = 0.9848
+ DV/DL = -70.7419
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 301.59 PRESS = 0.0
+ Etot = -15433.4063 EKtot = 3578.5449 EPtot = -19011.9512
+ BOND = 16.0292 ANGLE = 23.5070 DIHED = 21.1826
+ 1-4 NB = 15.1431 1-4 EEL = -676.8312 VDWAALS = 2674.9728
+ EELEC = -21085.9547 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60241.8496
+ Density = 0.9848
+ DV/DL = -70.7419
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 298.79 PRESS = 0.0
+ Etot = -15549.5130 EKtot = 3545.3398 EPtot = -19094.8528
+ BOND = 22.3898 ANGLE = 23.6449 DIHED = 18.3236
+ 1-4 NB = 15.1735 1-4 EEL = -677.4672 VDWAALS = 2746.8847
+ EELEC = -21243.8020 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60471.7591
+ Density = 0.9810
+ DV/DL = -63.5938
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 298.79 PRESS = 0.0
+ Etot = -15549.5130 EKtot = 3545.3398 EPtot = -19094.8528
+ BOND = 22.3898 ANGLE = 23.6449 DIHED = 18.3236
+ 1-4 NB = 15.1735 1-4 EEL = -677.4672 VDWAALS = 2746.8847
+ EELEC = -21243.8020 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60471.7591
+ Density = 0.9810
+ DV/DL = -63.5938
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 305.59 PRESS = 0.0
+ Etot = -15459.1941 EKtot = 3626.0120 EPtot = -19085.2060
+ BOND = 16.7881 ANGLE = 18.7184 DIHED = 16.7414
+ 1-4 NB = 14.0985 1-4 EEL = -678.3808 VDWAALS = 2843.7408
+ EELEC = -21316.9125 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60295.6291
+ Density = 0.9839
+ DV/DL = -62.7480
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 305.59 PRESS = 0.0
+ Etot = -15459.1941 EKtot = 3626.0120 EPtot = -19085.2060
+ BOND = 16.7881 ANGLE = 18.7184 DIHED = 16.7414
+ 1-4 NB = 14.0985 1-4 EEL = -678.3808 VDWAALS = 2843.7408
+ EELEC = -21316.9125 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60295.6291
+ Density = 0.9839
+ DV/DL = -62.7480
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 297.40 PRESS = 0.0
+ Etot = -15530.6037 EKtot = 3528.8137 EPtot = -19059.4174
+ BOND = 20.2986 ANGLE = 20.2210 DIHED = 25.0673
+ 1-4 NB = 15.4289 1-4 EEL = -681.2270 VDWAALS = 2861.5011
+ EELEC = -21320.7073 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59886.7097
+ Density = 0.9906
+ DV/DL = -76.1385
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 297.40 PRESS = 0.0
+ Etot = -15530.6037 EKtot = 3528.8137 EPtot = -19059.4174
+ BOND = 20.2986 ANGLE = 20.2210 DIHED = 25.0673
+ 1-4 NB = 15.4289 1-4 EEL = -681.2270 VDWAALS = 2861.5011
+ EELEC = -21320.7073 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59886.7097
+ Density = 0.9906
+ DV/DL = -76.1385
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 299.76 PRESS = 0.0
+ Etot = -15453.3574 EKtot = 3556.8293 EPtot = -19010.1867
+ BOND = 16.7961 ANGLE = 22.7285 DIHED = 21.2989
+ 1-4 NB = 13.9721 1-4 EEL = -675.6994 VDWAALS = 2713.2723
+ EELEC = -21122.5552 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60448.8595
+ Density = 0.9814
+ DV/DL = -64.0160
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 299.76 PRESS = 0.0
+ Etot = -15453.3574 EKtot = 3556.8293 EPtot = -19010.1867
+ BOND = 16.7961 ANGLE = 22.7285 DIHED = 21.2989
+ 1-4 NB = 13.9721 1-4 EEL = -675.6994 VDWAALS = 2713.2723
+ EELEC = -21122.5552 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60448.8595
+ Density = 0.9814
+ DV/DL = -64.0160
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 299.35 PRESS = 0.0
+ Etot = -15414.5309 EKtot = 3551.9192 EPtot = -18966.4501
+ BOND = 17.6356 ANGLE = 21.8954 DIHED = 23.6953
+ 1-4 NB = 16.4488 1-4 EEL = -677.5768 VDWAALS = 2741.3317
+ EELEC = -21109.8802 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.0572
+ Density = 0.9848
+ DV/DL = -61.3917
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 299.35 PRESS = 0.0
+ Etot = -15414.5309 EKtot = 3551.9192 EPtot = -18966.4501
+ BOND = 17.6356 ANGLE = 21.8954 DIHED = 23.6953
+ 1-4 NB = 16.4488 1-4 EEL = -677.5768 VDWAALS = 2741.3317
+ EELEC = -21109.8802 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.0572
+ Density = 0.9848
+ DV/DL = -61.3917
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 300.43 PRESS = 0.0
+ Etot = -15475.5378 EKtot = 3564.7332 EPtot = -19040.2710
+ BOND = 15.6893 ANGLE = 20.2652 DIHED = 20.7414
+ 1-4 NB = 15.8466 1-4 EEL = -675.5708 VDWAALS = 2734.6027
+ EELEC = -21171.8454 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60128.7584
+ Density = 0.9866
+ DV/DL = -61.0576
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 300.43 PRESS = 0.0
+ Etot = -15475.5378 EKtot = 3564.7332 EPtot = -19040.2710
+ BOND = 15.6893 ANGLE = 20.2652 DIHED = 20.7414
+ 1-4 NB = 15.8466 1-4 EEL = -675.5708 VDWAALS = 2734.6027
+ EELEC = -21171.8454 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60128.7584
+ Density = 0.9866
+ DV/DL = -61.0576
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 301.18 PRESS = 0.0
+ Etot = -15413.2215 EKtot = 3573.6780 EPtot = -18986.8995
+ BOND = 20.0772 ANGLE = 21.6815 DIHED = 25.8547
+ 1-4 NB = 16.0748 1-4 EEL = -675.0617 VDWAALS = 2786.8937
+ EELEC = -21182.4197 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60728.2945
+ Density = 0.9769
+ DV/DL = -68.3160
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 301.18 PRESS = 0.0
+ Etot = -15413.2215 EKtot = 3573.6780 EPtot = -18986.8995
+ BOND = 20.0772 ANGLE = 21.6815 DIHED = 25.8547
+ 1-4 NB = 16.0748 1-4 EEL = -675.0617 VDWAALS = 2786.8937
+ EELEC = -21182.4197 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60728.2945
+ Density = 0.9769
+ DV/DL = -68.3160
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 297.32 PRESS = 0.0
+ Etot = -15530.5993 EKtot = 3527.8750 EPtot = -19058.4743
+ BOND = 20.7141 ANGLE = 21.0292 DIHED = 22.6855
+ 1-4 NB = 16.1380 1-4 EEL = -677.9499 VDWAALS = 2686.3600
+ EELEC = -21147.4512 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59698.8434
+ Density = 0.9937
+ DV/DL = -79.9294
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 297.32 PRESS = 0.0
+ Etot = -15530.5993 EKtot = 3527.8750 EPtot = -19058.4743
+ BOND = 20.7141 ANGLE = 21.0292 DIHED = 22.6855
+ 1-4 NB = 16.1380 1-4 EEL = -677.9499 VDWAALS = 2686.3600
+ EELEC = -21147.4512 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59698.8434
+ Density = 0.9937
+ DV/DL = -79.9294
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 290.17 PRESS = 0.0
+ Etot = -15678.5937 EKtot = 3443.0588 EPtot = -19121.6525
+ BOND = 11.2238 ANGLE = 23.3377 DIHED = 23.0554
+ 1-4 NB = 17.2938 1-4 EEL = -675.0070 VDWAALS = 2869.2617
+ EELEC = -21390.8179 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59452.3586
+ Density = 0.9978
+ DV/DL = -69.3030
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 290.17 PRESS = 0.0
+ Etot = -15678.5937 EKtot = 3443.0588 EPtot = -19121.6525
+ BOND = 11.2238 ANGLE = 23.3377 DIHED = 23.0554
+ 1-4 NB = 17.2938 1-4 EEL = -675.0070 VDWAALS = 2869.2617
+ EELEC = -21390.8179 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59452.3586
+ Density = 0.9978
+ DV/DL = -69.3030
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 296.72 PRESS = 0.0
+ Etot = -15521.6038 EKtot = 3520.6890 EPtot = -19042.2927
+ BOND = 24.9327 ANGLE = 23.5888 DIHED = 25.7349
+ 1-4 NB = 15.2438 1-4 EEL = -681.2383 VDWAALS = 2830.5876
+ EELEC = -21281.1422 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.2379
+ Density = 0.9911
+ DV/DL = -67.4825
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 296.72 PRESS = 0.0
+ Etot = -15521.6038 EKtot = 3520.6890 EPtot = -19042.2927
+ BOND = 24.9327 ANGLE = 23.5888 DIHED = 25.7349
+ 1-4 NB = 15.2438 1-4 EEL = -681.2383 VDWAALS = 2830.5876
+ EELEC = -21281.1422 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59853.2379
+ Density = 0.9911
+ DV/DL = -67.4825
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 298.86 PRESS = 0.0
+ Etot = -15435.2574 EKtot = 3546.1077 EPtot = -18981.3651
+ BOND = 21.2688 ANGLE = 15.9806 DIHED = 21.3615
+ 1-4 NB = 14.2115 1-4 EEL = -678.5072 VDWAALS = 2851.9858
+ EELEC = -21227.6662 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60553.3189
+ Density = 0.9797
+ DV/DL = -66.0085
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 298.86 PRESS = 0.0
+ Etot = -15435.2574 EKtot = 3546.1077 EPtot = -18981.3651
+ BOND = 21.2688 ANGLE = 15.9806 DIHED = 21.3615
+ 1-4 NB = 14.2115 1-4 EEL = -678.5072 VDWAALS = 2851.9858
+ EELEC = -21227.6662 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60553.3189
+ Density = 0.9797
+ DV/DL = -66.0085
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 297.07 PRESS = 0.0
+ Etot = -15385.0512 EKtot = 3524.9370 EPtot = -18909.9882
+ BOND = 25.4294 ANGLE = 23.9978 DIHED = 23.0580
+ 1-4 NB = 13.5538 1-4 EEL = -676.2161 VDWAALS = 2755.9066
+ EELEC = -21075.7177 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60514.1466
+ Density = 0.9803
+ DV/DL = -62.5420
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 297.07 PRESS = 0.0
+ Etot = -15385.0512 EKtot = 3524.9370 EPtot = -18909.9882
+ BOND = 25.4294 ANGLE = 23.9978 DIHED = 23.0580
+ 1-4 NB = 13.5538 1-4 EEL = -676.2161 VDWAALS = 2755.9066
+ EELEC = -21075.7177 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60514.1466
+ Density = 0.9803
+ DV/DL = -62.5420
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 297.34 PRESS = 0.0
+ Etot = -15549.7756 EKtot = 3528.0955 EPtot = -19077.8711
+ BOND = 17.9559 ANGLE = 30.9832 DIHED = 20.9347
+ 1-4 NB = 14.5499 1-4 EEL = -671.6903 VDWAALS = 2755.5953
+ EELEC = -21246.2000 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.3875
+ Density = 0.9847
+ DV/DL = -69.5280
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 297.34 PRESS = 0.0
+ Etot = -15549.7756 EKtot = 3528.0955 EPtot = -19077.8711
+ BOND = 17.9559 ANGLE = 30.9832 DIHED = 20.9347
+ 1-4 NB = 14.5499 1-4 EEL = -671.6903 VDWAALS = 2755.5953
+ EELEC = -21246.2000 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.3875
+ Density = 0.9847
+ DV/DL = -69.5280
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 300.67 PRESS = 0.0
+ Etot = -15427.0486 EKtot = 3567.6157 EPtot = -18994.6643
+ BOND = 20.1444 ANGLE = 26.2286 DIHED = 21.7059
+ 1-4 NB = 14.5590 1-4 EEL = -678.3626 VDWAALS = 2781.8454
+ EELEC = -21180.7850 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.2325
+ Density = 0.9854
+ DV/DL = -62.2170
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 300.67 PRESS = 0.0
+ Etot = -15427.0486 EKtot = 3567.6157 EPtot = -18994.6643
+ BOND = 20.1444 ANGLE = 26.2286 DIHED = 21.7059
+ 1-4 NB = 14.5590 1-4 EEL = -678.3626 VDWAALS = 2781.8454
+ EELEC = -21180.7850 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.2325
+ Density = 0.9854
+ DV/DL = -62.2170
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 301.62 PRESS = 0.0
+ Etot = -15524.8521 EKtot = 3578.8364 EPtot = -19103.6885
+ BOND = 17.7594 ANGLE = 18.6822 DIHED = 21.0860
+ 1-4 NB = 14.0576 1-4 EEL = -676.0447 VDWAALS = 2845.0946
+ EELEC = -21344.3236 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59485.9946
+ Density = 0.9973
+ DV/DL = -77.0912
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 301.62 PRESS = 0.0
+ Etot = -15524.8521 EKtot = 3578.8364 EPtot = -19103.6885
+ BOND = 17.7594 ANGLE = 18.6822 DIHED = 21.0860
+ 1-4 NB = 14.0576 1-4 EEL = -676.0447 VDWAALS = 2845.0946
+ EELEC = -21344.3236 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59485.9946
+ Density = 0.9973
+ DV/DL = -77.0912
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 299.03 PRESS = 0.0
+ Etot = -15453.1249 EKtot = 3548.1589 EPtot = -19001.2838
+ BOND = 23.8796 ANGLE = 22.2931 DIHED = 19.3830
+ 1-4 NB = 15.0131 1-4 EEL = -676.6732 VDWAALS = 2686.9656
+ EELEC = -21092.1450 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.7290
+ Density = 0.9876
+ DV/DL = -74.2539
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 299.03 PRESS = 0.0
+ Etot = -15453.1249 EKtot = 3548.1589 EPtot = -19001.2838
+ BOND = 23.8796 ANGLE = 22.2931 DIHED = 19.3830
+ 1-4 NB = 15.0131 1-4 EEL = -676.6732 VDWAALS = 2686.9656
+ EELEC = -21092.1450 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.7290
+ Density = 0.9876
+ DV/DL = -74.2539
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 296.56 PRESS = 0.0
+ Etot = -15472.6101 EKtot = 3518.8870 EPtot = -18991.4971
+ BOND = 22.1111 ANGLE = 24.2035 DIHED = 20.3654
+ 1-4 NB = 15.4396 1-4 EEL = -666.7250 VDWAALS = 2660.1986
+ EELEC = -21067.0904 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60441.0703
+ Density = 0.9815
+ DV/DL = -69.5105
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 296.56 PRESS = 0.0
+ Etot = -15472.6101 EKtot = 3518.8870 EPtot = -18991.4971
+ BOND = 22.1111 ANGLE = 24.2035 DIHED = 20.3654
+ 1-4 NB = 15.4396 1-4 EEL = -666.7250 VDWAALS = 2660.1986
+ EELEC = -21067.0904 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60441.0703
+ Density = 0.9815
+ DV/DL = -69.5105
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 295.47 PRESS = 0.0
+ Etot = -15552.9795 EKtot = 3505.9648 EPtot = -19058.9443
+ BOND = 20.1501 ANGLE = 23.3910 DIHED = 20.3239
+ 1-4 NB = 15.9541 1-4 EEL = -678.6071 VDWAALS = 2722.1196
+ EELEC = -21182.2759 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60439.5637
+ Density = 0.9815
+ DV/DL = -63.7933
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 295.47 PRESS = 0.0
+ Etot = -15552.9795 EKtot = 3505.9648 EPtot = -19058.9443
+ BOND = 20.1501 ANGLE = 23.3910 DIHED = 20.3239
+ 1-4 NB = 15.9541 1-4 EEL = -678.6071 VDWAALS = 2722.1196
+ EELEC = -21182.2759 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60439.5637
+ Density = 0.9815
+ DV/DL = -63.7933
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 300.09 PRESS = 0.0
+ Etot = -15548.0963 EKtot = 3560.7747 EPtot = -19108.8710
+ BOND = 22.3125 ANGLE = 24.7813 DIHED = 24.6556
+ 1-4 NB = 15.8449 1-4 EEL = -677.6288 VDWAALS = 2733.7224
+ EELEC = -21252.5589 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59962.2528
+ Density = 0.9893
+ DV/DL = -63.2953
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 300.09 PRESS = 0.0
+ Etot = -15548.0963 EKtot = 3560.7747 EPtot = -19108.8710
+ BOND = 22.3125 ANGLE = 24.7813 DIHED = 24.6556
+ 1-4 NB = 15.8449 1-4 EEL = -677.6288 VDWAALS = 2733.7224
+ EELEC = -21252.5589 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59962.2528
+ Density = 0.9893
+ DV/DL = -63.2953
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 305.62 PRESS = 0.0
+ Etot = -15431.3743 EKtot = 3626.3506 EPtot = -19057.7249
+ BOND = 22.8250 ANGLE = 25.7558 DIHED = 22.9655
+ 1-4 NB = 12.7446 1-4 EEL = -674.0944 VDWAALS = 2900.5915
+ EELEC = -21368.5130 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59834.0231
+ Density = 0.9915
+ DV/DL = -65.2334
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 305.62 PRESS = 0.0
+ Etot = -15431.3743 EKtot = 3626.3506 EPtot = -19057.7249
+ BOND = 22.8250 ANGLE = 25.7558 DIHED = 22.9655
+ 1-4 NB = 12.7446 1-4 EEL = -674.0944 VDWAALS = 2900.5915
+ EELEC = -21368.5130 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59834.0231
+ Density = 0.9915
+ DV/DL = -65.2334
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 298.42 PRESS = 0.0
+ Etot = -15383.3164 EKtot = 3540.8584 EPtot = -18924.1748
+ BOND = 16.0537 ANGLE = 22.5688 DIHED = 20.7059
+ 1-4 NB = 15.0224 1-4 EEL = -676.6952 VDWAALS = 2754.7005
+ EELEC = -21076.5308 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59877.6628
+ Density = 0.9907
+ DV/DL = -67.8615
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 298.42 PRESS = 0.0
+ Etot = -15383.3164 EKtot = 3540.8584 EPtot = -18924.1748
+ BOND = 16.0537 ANGLE = 22.5688 DIHED = 20.7059
+ 1-4 NB = 15.0224 1-4 EEL = -676.6952 VDWAALS = 2754.7005
+ EELEC = -21076.5308 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59877.6628
+ Density = 0.9907
+ DV/DL = -67.8615
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 295.72 PRESS = 0.0
+ Etot = -15564.2840 EKtot = 3508.9121 EPtot = -19073.1961
+ BOND = 26.5018 ANGLE = 23.7272 DIHED = 22.7640
+ 1-4 NB = 13.8804 1-4 EEL = -676.1565 VDWAALS = 2834.9017
+ EELEC = -21318.8147 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60283.8904
+ Density = 0.9841
+ DV/DL = -67.9476
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 295.72 PRESS = 0.0
+ Etot = -15564.2840 EKtot = 3508.9121 EPtot = -19073.1961
+ BOND = 26.5018 ANGLE = 23.7272 DIHED = 22.7640
+ 1-4 NB = 13.8804 1-4 EEL = -676.1565 VDWAALS = 2834.9017
+ EELEC = -21318.8147 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60283.8904
+ Density = 0.9841
+ DV/DL = -67.9476
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 296.14 PRESS = 0.0
+ Etot = -15516.2219 EKtot = 3513.8682 EPtot = -19030.0901
+ BOND = 33.4831 ANGLE = 20.4019 DIHED = 25.3115
+ 1-4 NB = 14.7252 1-4 EEL = -676.5210 VDWAALS = 2758.3822
+ EELEC = -21205.8731 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60553.8957
+ Density = 0.9797
+ DV/DL = -69.6005
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 296.14 PRESS = 0.0
+ Etot = -15516.2219 EKtot = 3513.8682 EPtot = -19030.0901
+ BOND = 33.4831 ANGLE = 20.4019 DIHED = 25.3115
+ 1-4 NB = 14.7252 1-4 EEL = -676.5210 VDWAALS = 2758.3822
+ EELEC = -21205.8731 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60553.8957
+ Density = 0.9797
+ DV/DL = -69.6005
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 295.57 PRESS = 0.0
+ Etot = -15560.0883 EKtot = 3507.1230 EPtot = -19067.2114
+ BOND = 23.5936 ANGLE = 20.5749 DIHED = 17.1298
+ 1-4 NB = 15.4353 1-4 EEL = -678.8185 VDWAALS = 2732.2604
+ EELEC = -21197.3869 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60301.2564
+ Density = 0.9838
+ DV/DL = -70.3038
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 295.57 PRESS = 0.0
+ Etot = -15560.0883 EKtot = 3507.1230 EPtot = -19067.2114
+ BOND = 23.5936 ANGLE = 20.5749 DIHED = 17.1298
+ 1-4 NB = 15.4353 1-4 EEL = -678.8185 VDWAALS = 2732.2604
+ EELEC = -21197.3869 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60301.2564
+ Density = 0.9838
+ DV/DL = -70.3038
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 292.67 PRESS = 0.0
+ Etot = -15533.0355 EKtot = 3472.6304 EPtot = -19005.6659
+ BOND = 23.8202 ANGLE = 27.8892 DIHED = 20.2961
+ 1-4 NB = 14.9719 1-4 EEL = -681.5053 VDWAALS = 2764.4340
+ EELEC = -21175.5721 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60302.1025
+ Density = 0.9838
+ DV/DL = -67.5485
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 292.67 PRESS = 0.0
+ Etot = -15533.0355 EKtot = 3472.6304 EPtot = -19005.6659
+ BOND = 23.8202 ANGLE = 27.8892 DIHED = 20.2961
+ 1-4 NB = 14.9719 1-4 EEL = -681.5053 VDWAALS = 2764.4340
+ EELEC = -21175.5721 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60302.1025
+ Density = 0.9838
+ DV/DL = -67.5485
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 292.58 PRESS = 0.0
+ Etot = -15583.9364 EKtot = 3471.6541 EPtot = -19055.5904
+ BOND = 24.5039 ANGLE = 29.5768 DIHED = 26.3579
+ 1-4 NB = 16.4283 1-4 EEL = -682.3060 VDWAALS = 2741.0340
+ EELEC = -21211.1851 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60554.2584
+ Density = 0.9797
+ DV/DL = -61.5313
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 292.58 PRESS = 0.0
+ Etot = -15583.9364 EKtot = 3471.6541 EPtot = -19055.5904
+ BOND = 24.5039 ANGLE = 29.5768 DIHED = 26.3579
+ 1-4 NB = 16.4283 1-4 EEL = -682.3060 VDWAALS = 2741.0340
+ EELEC = -21211.1851 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60554.2584
+ Density = 0.9797
+ DV/DL = -61.5313
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 296.50 PRESS = 0.0
+ Etot = -15586.0206 EKtot = 3518.1099 EPtot = -19104.1304
+ BOND = 18.9333 ANGLE = 20.1126 DIHED = 33.6754
+ 1-4 NB = 14.8597 1-4 EEL = -680.4566 VDWAALS = 2776.7867
+ EELEC = -21288.0416 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60964.4241
+ Density = 0.9731
+ DV/DL = -73.1938
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 296.50 PRESS = 0.0
+ Etot = -15586.0206 EKtot = 3518.1099 EPtot = -19104.1304
+ BOND = 18.9333 ANGLE = 20.1126 DIHED = 33.6754
+ 1-4 NB = 14.8597 1-4 EEL = -680.4566 VDWAALS = 2776.7867
+ EELEC = -21288.0416 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60964.4241
+ Density = 0.9731
+ DV/DL = -73.1938
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 299.79 PRESS = 0.0
+ Etot = -15482.0851 EKtot = 3557.1367 EPtot = -19039.2218
+ BOND = 26.1326 ANGLE = 24.2903 DIHED = 24.9850
+ 1-4 NB = 15.5668 1-4 EEL = -675.2926 VDWAALS = 2894.9926
+ EELEC = -21349.8965 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60218.9201
+ Density = 0.9851
+ DV/DL = -66.1428
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 299.79 PRESS = 0.0
+ Etot = -15482.0851 EKtot = 3557.1367 EPtot = -19039.2218
+ BOND = 26.1326 ANGLE = 24.2903 DIHED = 24.9850
+ 1-4 NB = 15.5668 1-4 EEL = -675.2926 VDWAALS = 2894.9926
+ EELEC = -21349.8965 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60218.9201
+ Density = 0.9851
+ DV/DL = -66.1428
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 300.67 PRESS = 0.0
+ Etot = -15459.6503 EKtot = 3567.6255 EPtot = -19027.2758
+ BOND = 19.9961 ANGLE = 22.4801 DIHED = 28.0398
+ 1-4 NB = 15.3256 1-4 EEL = -678.1363 VDWAALS = 2995.6170
+ EELEC = -21430.5980 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60147.3656
+ Density = 0.9863
+ DV/DL = -70.3504
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 300.67 PRESS = 0.0
+ Etot = -15459.6503 EKtot = 3567.6255 EPtot = -19027.2758
+ BOND = 19.9961 ANGLE = 22.4801 DIHED = 28.0398
+ 1-4 NB = 15.3256 1-4 EEL = -678.1363 VDWAALS = 2995.6170
+ EELEC = -21430.5980 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60147.3656
+ Density = 0.9863
+ DV/DL = -70.3504
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 303.75 PRESS = 0.0
+ Etot = -15472.8965 EKtot = 3604.1758 EPtot = -19077.0722
+ BOND = 17.7075 ANGLE = 22.7160 DIHED = 24.1280
+ 1-4 NB = 14.5429 1-4 EEL = -679.1082 VDWAALS = 2788.1424
+ EELEC = -21265.2009 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59802.1244
+ Density = 0.9920
+ DV/DL = -60.3529
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 303.75 PRESS = 0.0
+ Etot = -15472.8965 EKtot = 3604.1758 EPtot = -19077.0722
+ BOND = 17.7075 ANGLE = 22.7160 DIHED = 24.1280
+ 1-4 NB = 14.5429 1-4 EEL = -679.1082 VDWAALS = 2788.1424
+ EELEC = -21265.2009 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59802.1244
+ Density = 0.9920
+ DV/DL = -60.3529
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 298.64 PRESS = 0.0
+ Etot = -15559.1977 EKtot = 3543.5225 EPtot = -19102.7201
+ BOND = 30.0852 ANGLE = 26.7687 DIHED = 22.2828
+ 1-4 NB = 17.8844 1-4 EEL = -678.1872 VDWAALS = 2804.3271
+ EELEC = -21325.8812 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59575.6986
+ Density = 0.9958
+ DV/DL = -58.5484
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 298.64 PRESS = 0.0
+ Etot = -15559.1977 EKtot = 3543.5225 EPtot = -19102.7201
+ BOND = 30.0852 ANGLE = 26.7687 DIHED = 22.2828
+ 1-4 NB = 17.8844 1-4 EEL = -678.1872 VDWAALS = 2804.3271
+ EELEC = -21325.8812 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59575.6986
+ Density = 0.9958
+ DV/DL = -58.5484
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 291.57 PRESS = 0.0
+ Etot = -15526.8645 EKtot = 3459.6067 EPtot = -18986.4712
+ BOND = 20.4957 ANGLE = 17.4720 DIHED = 21.8855
+ 1-4 NB = 15.0733 1-4 EEL = -671.9133 VDWAALS = 2587.8412
+ EELEC = -20977.3255 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.0784
+ Density = 0.9905
+ DV/DL = -61.4708
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 291.57 PRESS = 0.0
+ Etot = -15526.8645 EKtot = 3459.6067 EPtot = -18986.4712
+ BOND = 20.4957 ANGLE = 17.4720 DIHED = 21.8855
+ 1-4 NB = 15.0733 1-4 EEL = -671.9133 VDWAALS = 2587.8412
+ EELEC = -20977.3255 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.0784
+ Density = 0.9905
+ DV/DL = -61.4708
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 295.17 PRESS = 0.0
+ Etot = -15492.2429 EKtot = 3502.3760 EPtot = -18994.6189
+ BOND = 19.3472 ANGLE = 23.9837 DIHED = 22.4150
+ 1-4 NB = 14.7947 1-4 EEL = -680.7063 VDWAALS = 2781.5709
+ EELEC = -21176.0242 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.7087
+ Density = 0.9870
+ DV/DL = -74.1814
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 295.17 PRESS = 0.0
+ Etot = -15492.2429 EKtot = 3502.3760 EPtot = -18994.6189
+ BOND = 19.3472 ANGLE = 23.9837 DIHED = 22.4150
+ 1-4 NB = 14.7947 1-4 EEL = -680.7063 VDWAALS = 2781.5709
+ EELEC = -21176.0242 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.7087
+ Density = 0.9870
+ DV/DL = -74.1814
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 296.59 PRESS = 0.0
+ Etot = -15575.4389 EKtot = 3519.2358 EPtot = -19094.6748
+ BOND = 18.3977 ANGLE = 15.5579 DIHED = 25.6275
+ 1-4 NB = 15.1223 1-4 EEL = -674.7103 VDWAALS = 2748.3479
+ EELEC = -21243.0177 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60092.8841
+ Density = 0.9872
+ DV/DL = -68.2220
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 296.59 PRESS = 0.0
+ Etot = -15575.4389 EKtot = 3519.2358 EPtot = -19094.6748
+ BOND = 18.3977 ANGLE = 15.5579 DIHED = 25.6275
+ 1-4 NB = 15.1223 1-4 EEL = -674.7103 VDWAALS = 2748.3479
+ EELEC = -21243.0177 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60092.8841
+ Density = 0.9872
+ DV/DL = -68.2220
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 296.36 PRESS = 0.0
+ Etot = -15583.7940 EKtot = 3516.4094 EPtot = -19100.2034
+ BOND = 31.3210 ANGLE = 22.4634 DIHED = 34.2583
+ 1-4 NB = 15.7353 1-4 EEL = -674.6868 VDWAALS = 2771.9966
+ EELEC = -21301.2912 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59889.3165
+ Density = 0.9906
+ DV/DL = -62.9141
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 296.36 PRESS = 0.0
+ Etot = -15583.7940 EKtot = 3516.4094 EPtot = -19100.2034
+ BOND = 31.3210 ANGLE = 22.4634 DIHED = 34.2583
+ 1-4 NB = 15.7353 1-4 EEL = -674.6868 VDWAALS = 2771.9966
+ EELEC = -21301.2912 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59889.3165
+ Density = 0.9906
+ DV/DL = -62.9141
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 296.07 PRESS = 0.0
+ Etot = -15475.0260 EKtot = 3513.0449 EPtot = -18988.0709
+ BOND = 18.6162 ANGLE = 26.2872 DIHED = 26.3529
+ 1-4 NB = 13.3894 1-4 EEL = -672.1592 VDWAALS = 2744.9622
+ EELEC = -21145.5197 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60326.2739
+ Density = 0.9834
+ DV/DL = -67.8187
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 296.07 PRESS = 0.0
+ Etot = -15475.0260 EKtot = 3513.0449 EPtot = -18988.0709
+ BOND = 18.6162 ANGLE = 26.2872 DIHED = 26.3529
+ 1-4 NB = 13.3894 1-4 EEL = -672.1592 VDWAALS = 2744.9622
+ EELEC = -21145.5197 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60326.2739
+ Density = 0.9834
+ DV/DL = -67.8187
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 293.11 PRESS = 0.0
+ Etot = -15539.1716 EKtot = 3477.8721 EPtot = -19017.0436
+ BOND = 14.8262 ANGLE = 35.5684 DIHED = 28.7965
+ 1-4 NB = 13.8613 1-4 EEL = -678.4583 VDWAALS = 2711.4411
+ EELEC = -21143.0788 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.1052
+ Density = 0.9877
+ DV/DL = -71.0870
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 293.11 PRESS = 0.0
+ Etot = -15539.1716 EKtot = 3477.8721 EPtot = -19017.0436
+ BOND = 14.8262 ANGLE = 35.5684 DIHED = 28.7965
+ 1-4 NB = 13.8613 1-4 EEL = -678.4583 VDWAALS = 2711.4411
+ EELEC = -21143.0788 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.1052
+ Density = 0.9877
+ DV/DL = -71.0870
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 296.16 PRESS = 0.0
+ Etot = -15498.0432 EKtot = 3514.0962 EPtot = -19012.1394
+ BOND = 15.2674 ANGLE = 22.4111 DIHED = 18.8851
+ 1-4 NB = 14.2579 1-4 EEL = -673.2216 VDWAALS = 2728.3561
+ EELEC = -21138.0954 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.8994
+ Density = 0.9876
+ DV/DL = -67.2025
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 296.16 PRESS = 0.0
+ Etot = -15498.0432 EKtot = 3514.0962 EPtot = -19012.1394
+ BOND = 15.2674 ANGLE = 22.4111 DIHED = 18.8851
+ 1-4 NB = 14.2579 1-4 EEL = -673.2216 VDWAALS = 2728.3561
+ EELEC = -21138.0954 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.8994
+ Density = 0.9876
+ DV/DL = -67.2025
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 301.54 PRESS = 0.0
+ Etot = -15474.4169 EKtot = 3577.9458 EPtot = -19052.3627
+ BOND = 24.5877 ANGLE = 30.6202 DIHED = 22.1303
+ 1-4 NB = 14.8989 1-4 EEL = -682.5902 VDWAALS = 2786.8814
+ EELEC = -21248.8909 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60526.8317
+ Density = 0.9801
+ DV/DL = -58.2872
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 301.54 PRESS = 0.0
+ Etot = -15474.4169 EKtot = 3577.9458 EPtot = -19052.3627
+ BOND = 24.5877 ANGLE = 30.6202 DIHED = 22.1303
+ 1-4 NB = 14.8989 1-4 EEL = -682.5902 VDWAALS = 2786.8814
+ EELEC = -21248.8909 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60526.8317
+ Density = 0.9801
+ DV/DL = -58.2872
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 295.75 PRESS = 0.0
+ Etot = -15482.0705 EKtot = 3509.2598 EPtot = -18991.3303
+ BOND = 25.0397 ANGLE = 22.7559 DIHED = 19.5244
+ 1-4 NB = 16.7526 1-4 EEL = -680.7752 VDWAALS = 2785.2486
+ EELEC = -21179.8762 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60332.8948
+ Density = 0.9833
+ DV/DL = -60.0924
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 295.75 PRESS = 0.0
+ Etot = -15482.0705 EKtot = 3509.2598 EPtot = -18991.3303
+ BOND = 25.0397 ANGLE = 22.7559 DIHED = 19.5244
+ 1-4 NB = 16.7526 1-4 EEL = -680.7752 VDWAALS = 2785.2486
+ EELEC = -21179.8762 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60332.8948
+ Density = 0.9833
+ DV/DL = -60.0924
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 299.24 PRESS = 0.0
+ Etot = -15446.0707 EKtot = 3550.6052 EPtot = -18996.6759
+ BOND = 23.3608 ANGLE = 21.5089 DIHED = 22.9856
+ 1-4 NB = 15.6017 1-4 EEL = -683.7027 VDWAALS = 2741.0143
+ EELEC = -21137.4446 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60209.6975
+ Density = 0.9853
+ DV/DL = -62.3576
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 299.24 PRESS = 0.0
+ Etot = -15446.0707 EKtot = 3550.6052 EPtot = -18996.6759
+ BOND = 23.3608 ANGLE = 21.5089 DIHED = 22.9856
+ 1-4 NB = 15.6017 1-4 EEL = -683.7027 VDWAALS = 2741.0143
+ EELEC = -21137.4446 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60209.6975
+ Density = 0.9853
+ DV/DL = -62.3576
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 295.29 PRESS = 0.0
+ Etot = -15547.5514 EKtot = 3503.7798 EPtot = -19051.3312
+ BOND = 18.9527 ANGLE = 24.7976 DIHED = 17.4370
+ 1-4 NB = 15.1588 1-4 EEL = -681.7743 VDWAALS = 2882.6211
+ EELEC = -21328.5242 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.7201
+ Density = 0.9867
+ DV/DL = -75.7454
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 295.29 PRESS = 0.0
+ Etot = -15547.5514 EKtot = 3503.7798 EPtot = -19051.3312
+ BOND = 18.9527 ANGLE = 24.7976 DIHED = 17.4370
+ 1-4 NB = 15.1588 1-4 EEL = -681.7743 VDWAALS = 2882.6211
+ EELEC = -21328.5242 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.7201
+ Density = 0.9867
+ DV/DL = -75.7454
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 299.79 PRESS = 0.0
+ Etot = -15591.4838 EKtot = 3557.1633 EPtot = -19148.6471
+ BOND = 19.2469 ANGLE = 24.1655 DIHED = 19.0965
+ 1-4 NB = 15.0389 1-4 EEL = -676.6413 VDWAALS = 2794.4047
+ EELEC = -21343.9584 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59766.5236
+ Density = 0.9926
+ DV/DL = -63.9280
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 299.79 PRESS = 0.0
+ Etot = -15591.4838 EKtot = 3557.1633 EPtot = -19148.6471
+ BOND = 19.2469 ANGLE = 24.1655 DIHED = 19.0965
+ 1-4 NB = 15.0389 1-4 EEL = -676.6413 VDWAALS = 2794.4047
+ EELEC = -21343.9584 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59766.5236
+ Density = 0.9926
+ DV/DL = -63.9280
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 295.28 PRESS = 0.0
+ Etot = -15566.9415 EKtot = 3503.6562 EPtot = -19070.5978
+ BOND = 25.1264 ANGLE = 23.4123 DIHED = 18.3347
+ 1-4 NB = 14.6945 1-4 EEL = -682.0305 VDWAALS = 2796.0934
+ EELEC = -21266.2287 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59735.9487
+ Density = 0.9931
+ DV/DL = -59.1130
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 295.28 PRESS = 0.0
+ Etot = -15566.9415 EKtot = 3503.6562 EPtot = -19070.5978
+ BOND = 25.1264 ANGLE = 23.4123 DIHED = 18.3347
+ 1-4 NB = 14.6945 1-4 EEL = -682.0305 VDWAALS = 2796.0934
+ EELEC = -21266.2287 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59735.9487
+ Density = 0.9931
+ DV/DL = -59.1130
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 293.58 PRESS = 0.0
+ Etot = -15605.2982 EKtot = 3483.5322 EPtot = -19088.8304
+ BOND = 24.5873 ANGLE = 24.7127 DIHED = 25.3251
+ 1-4 NB = 15.8887 1-4 EEL = -682.8938 VDWAALS = 2739.3701
+ EELEC = -21235.8206 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59680.7175
+ Density = 0.9940
+ DV/DL = -64.8782
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 293.58 PRESS = 0.0
+ Etot = -15605.2982 EKtot = 3483.5322 EPtot = -19088.8304
+ BOND = 24.5873 ANGLE = 24.7127 DIHED = 25.3251
+ 1-4 NB = 15.8887 1-4 EEL = -682.8938 VDWAALS = 2739.3701
+ EELEC = -21235.8206 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59680.7175
+ Density = 0.9940
+ DV/DL = -64.8782
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 294.67 PRESS = 0.0
+ Etot = -15634.7184 EKtot = 3496.4023 EPtot = -19131.1208
+ BOND = 18.0720 ANGLE = 18.6044 DIHED = 21.9487
+ 1-4 NB = 13.3319 1-4 EEL = -676.2636 VDWAALS = 2775.7468
+ EELEC = -21302.5610 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59486.9900
+ Density = 0.9973
+ DV/DL = -68.7424
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 294.67 PRESS = 0.0
+ Etot = -15634.7184 EKtot = 3496.4023 EPtot = -19131.1208
+ BOND = 18.0720 ANGLE = 18.6044 DIHED = 21.9487
+ 1-4 NB = 13.3319 1-4 EEL = -676.2636 VDWAALS = 2775.7468
+ EELEC = -21302.5610 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59486.9900
+ Density = 0.9973
+ DV/DL = -68.7424
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 292.18 PRESS = 0.0
+ Etot = -15536.6188 EKtot = 3466.9102 EPtot = -19003.5289
+ BOND = 17.2220 ANGLE = 23.3055 DIHED = 18.6582
+ 1-4 NB = 14.4915 1-4 EEL = -676.1998 VDWAALS = 2654.9547
+ EELEC = -21055.9611 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59637.6078
+ Density = 0.9947
+ DV/DL = -61.2132
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 292.18 PRESS = 0.0
+ Etot = -15536.6188 EKtot = 3466.9102 EPtot = -19003.5289
+ BOND = 17.2220 ANGLE = 23.3055 DIHED = 18.6582
+ 1-4 NB = 14.4915 1-4 EEL = -676.1998 VDWAALS = 2654.9547
+ EELEC = -21055.9611 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59637.6078
+ Density = 0.9947
+ DV/DL = -61.2132
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15518.4246 EKtot = 3531.7970 EPtot = -19050.2217
+ BOND = 21.3640 ANGLE = 23.6583 DIHED = 22.4467
+ 1-4 NB = 15.5941 1-4 EEL = -678.2967 VDWAALS = 2781.8759
+ EELEC = -21236.8640 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60105.4450
+ Density = 0.9870
+ DV/DL = -66.1652
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.79 PRESS = 0.0
+ Etot = 75.0032 EKtot = 45.0263 EPtot = 63.1884
+ BOND = 4.1381 ANGLE = 3.8719 DIHED = 3.7779
+ 1-4 NB = 1.4279 1-4 EEL = 4.2575 VDWAALS = 68.2115
+ EELEC = 103.7217 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 345.9644
+ Density = 0.0057
+ DV/DL = 4.6490
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15518.4246 EKtot = 3531.7970 EPtot = -19050.2217
+ BOND = 21.3640 ANGLE = 23.6583 DIHED = 22.4467
+ 1-4 NB = 15.5941 1-4 EEL = -678.2967 VDWAALS = 2781.8759
+ EELEC = -21236.8640 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60105.4450
+ Density = 0.9870
+ DV/DL = -66.1652
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.79 PRESS = 0.0
+ Etot = 75.0032 EKtot = 45.0263 EPtot = 63.1884
+ BOND = 4.1381 ANGLE = 3.8719 DIHED = 3.7779
+ 1-4 NB = 1.4279 1-4 EEL = 4.2575 VDWAALS = 68.2115
+ EELEC = 103.7217 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 345.9644
+ Density = 0.0057
+ DV/DL = 4.6490
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.79 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -65.5029
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -65.5029
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 300.87 PRESS = 0.0
+ Etot = -15505.5637 EKtot = 3570.0374 EPtot = -19075.6010
+ BOND = 20.9107 ANGLE = 23.2738 DIHED = 22.9708
+ 1-4 NB = 16.2957 1-4 EEL = -676.9925 VDWAALS = 2783.9540
+ EELEC = -21266.0135 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59627.1922
+ Density = 0.9949
+ DV/DL = -69.3039
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 300.87 PRESS = 0.0
+ Etot = -15505.5637 EKtot = 3570.0374 EPtot = -19075.6010
+ BOND = 20.9107 ANGLE = 23.2738 DIHED = 22.9708
+ 1-4 NB = 16.2957 1-4 EEL = -676.9925 VDWAALS = 2783.9540
+ EELEC = -21266.0135 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59627.1922
+ Density = 0.9949
+ DV/DL = -69.3039
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 297.74 PRESS = 0.0
+ Etot = -15440.5172 EKtot = 3532.8555 EPtot = -18973.3727
+ BOND = 22.4254 ANGLE = 29.0100 DIHED = 16.8797
+ 1-4 NB = 16.4963 1-4 EEL = -677.2501 VDWAALS = 2796.2748
+ EELEC = -21177.2087 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.6657
+ Density = 0.9893
+ DV/DL = -67.0135
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 297.74 PRESS = 0.0
+ Etot = -15440.5172 EKtot = 3532.8555 EPtot = -18973.3727
+ BOND = 22.4254 ANGLE = 29.0100 DIHED = 16.8797
+ 1-4 NB = 16.4963 1-4 EEL = -677.2501 VDWAALS = 2796.2748
+ EELEC = -21177.2087 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.6657
+ Density = 0.9893
+ DV/DL = -67.0135
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 292.73 PRESS = 0.0
+ Etot = -15635.3774 EKtot = 3473.4497 EPtot = -19108.8271
+ BOND = 21.4848 ANGLE = 23.4720 DIHED = 20.6869
+ 1-4 NB = 14.4276 1-4 EEL = -677.0292 VDWAALS = 2757.0826
+ EELEC = -21268.9518 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59455.0705
+ Density = 0.9978
+ DV/DL = -68.6830
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 292.73 PRESS = 0.0
+ Etot = -15635.3774 EKtot = 3473.4497 EPtot = -19108.8271
+ BOND = 21.4848 ANGLE = 23.4720 DIHED = 20.6869
+ 1-4 NB = 14.4276 1-4 EEL = -677.0292 VDWAALS = 2757.0826
+ EELEC = -21268.9518 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59455.0705
+ Density = 0.9978
+ DV/DL = -68.6830
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 297.94 PRESS = 0.0
+ Etot = -15595.8369 EKtot = 3535.2456 EPtot = -19131.0826
+ BOND = 19.1866 ANGLE = 23.4116 DIHED = 22.0032
+ 1-4 NB = 15.9673 1-4 EEL = -672.6922 VDWAALS = 2686.1083
+ EELEC = -21225.0673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59584.4198
+ Density = 0.9956
+ DV/DL = -61.7559
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 297.94 PRESS = 0.0
+ Etot = -15595.8369 EKtot = 3535.2456 EPtot = -19131.0826
+ BOND = 19.1866 ANGLE = 23.4116 DIHED = 22.0032
+ 1-4 NB = 15.9673 1-4 EEL = -672.6922 VDWAALS = 2686.1083
+ EELEC = -21225.0673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59584.4198
+ Density = 0.9956
+ DV/DL = -61.7559
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 298.57 PRESS = 0.0
+ Etot = -15540.0120 EKtot = 3542.6597 EPtot = -19082.6716
+ BOND = 16.4000 ANGLE = 19.1327 DIHED = 23.1299
+ 1-4 NB = 15.9429 1-4 EEL = -680.2840 VDWAALS = 2805.2889
+ EELEC = -21282.2820 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59472.5909
+ Density = 0.9975
+ DV/DL = -71.1724
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 298.57 PRESS = 0.0
+ Etot = -15540.0120 EKtot = 3542.6597 EPtot = -19082.6716
+ BOND = 16.4000 ANGLE = 19.1327 DIHED = 23.1299
+ 1-4 NB = 15.9429 1-4 EEL = -680.2840 VDWAALS = 2805.2889
+ EELEC = -21282.2820 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59472.5909
+ Density = 0.9975
+ DV/DL = -71.1724
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 294.84 PRESS = 0.0
+ Etot = -15665.4873 EKtot = 3498.4094 EPtot = -19163.8967
+ BOND = 20.6656 ANGLE = 28.5806 DIHED = 18.4709
+ 1-4 NB = 14.2697 1-4 EEL = -675.7104 VDWAALS = 2811.1582
+ EELEC = -21381.3312 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.5910
+ Density = 0.9926
+ DV/DL = -65.8796
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 294.84 PRESS = 0.0
+ Etot = -15665.4873 EKtot = 3498.4094 EPtot = -19163.8967
+ BOND = 20.6656 ANGLE = 28.5806 DIHED = 18.4709
+ 1-4 NB = 14.2697 1-4 EEL = -675.7104 VDWAALS = 2811.1582
+ EELEC = -21381.3312 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.5910
+ Density = 0.9926
+ DV/DL = -65.8796
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 292.34 PRESS = 0.0
+ Etot = -15659.4449 EKtot = 3468.7754 EPtot = -19128.2203
+ BOND = 18.8159 ANGLE = 23.5277 DIHED = 23.9970
+ 1-4 NB = 17.2085 1-4 EEL = -684.7794 VDWAALS = 2813.6327
+ EELEC = -21340.6226 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60049.4043
+ Density = 0.9879
+ DV/DL = -72.3485
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 292.34 PRESS = 0.0
+ Etot = -15659.4449 EKtot = 3468.7754 EPtot = -19128.2203
+ BOND = 18.8159 ANGLE = 23.5277 DIHED = 23.9970
+ 1-4 NB = 17.2085 1-4 EEL = -684.7794 VDWAALS = 2813.6327
+ EELEC = -21340.6226 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60049.4043
+ Density = 0.9879
+ DV/DL = -72.3485
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 295.19 PRESS = 0.0
+ Etot = -15617.8857 EKtot = 3502.5535 EPtot = -19120.4391
+ BOND = 24.1948 ANGLE = 25.2983 DIHED = 23.8520
+ 1-4 NB = 15.2961 1-4 EEL = -682.8919 VDWAALS = 2904.3901
+ EELEC = -21430.5784 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.4523
+ Density = 0.9914
+ DV/DL = -62.7126
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 295.19 PRESS = 0.0
+ Etot = -15617.8857 EKtot = 3502.5535 EPtot = -19120.4391
+ BOND = 24.1948 ANGLE = 25.2983 DIHED = 23.8520
+ 1-4 NB = 15.2961 1-4 EEL = -682.8919 VDWAALS = 2904.3901
+ EELEC = -21430.5784 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.4523
+ Density = 0.9914
+ DV/DL = -62.7126
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 298.18 PRESS = 0.0
+ Etot = -15590.1033 EKtot = 3538.1074 EPtot = -19128.2107
+ BOND = 21.6121 ANGLE = 16.8646 DIHED = 14.6883
+ 1-4 NB = 15.2385 1-4 EEL = -675.1143 VDWAALS = 2805.4267
+ EELEC = -21326.9266 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60210.1113
+ Density = 0.9853
+ DV/DL = -70.0278
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 298.18 PRESS = 0.0
+ Etot = -15590.1033 EKtot = 3538.1074 EPtot = -19128.2107
+ BOND = 21.6121 ANGLE = 16.8646 DIHED = 14.6883
+ 1-4 NB = 15.2385 1-4 EEL = -675.1143 VDWAALS = 2805.4267
+ EELEC = -21326.9266 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60210.1113
+ Density = 0.9853
+ DV/DL = -70.0278
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 302.80 PRESS = 0.0
+ Etot = -15385.7240 EKtot = 3592.9380 EPtot = -18978.6620
+ BOND = 17.8321 ANGLE = 23.1987 DIHED = 20.2542
+ 1-4 NB = 16.0568 1-4 EEL = -678.5881 VDWAALS = 2658.9921
+ EELEC = -21036.4078 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.1176
+ Density = 0.9852
+ DV/DL = -66.4461
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 302.80 PRESS = 0.0
+ Etot = -15385.7240 EKtot = 3592.9380 EPtot = -18978.6620
+ BOND = 17.8321 ANGLE = 23.1987 DIHED = 20.2542
+ 1-4 NB = 16.0568 1-4 EEL = -678.5881 VDWAALS = 2658.9921
+ EELEC = -21036.4078 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60212.1176
+ Density = 0.9852
+ DV/DL = -66.4461
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 294.92 PRESS = 0.0
+ Etot = -15437.7811 EKtot = 3499.4297 EPtot = -18937.2108
+ BOND = 22.9837 ANGLE = 17.6545 DIHED = 24.2614
+ 1-4 NB = 16.5283 1-4 EEL = -678.2116 VDWAALS = 2907.6485
+ EELEC = -21248.0757 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.4440
+ Density = 0.9876
+ DV/DL = -64.8215
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 294.92 PRESS = 0.0
+ Etot = -15437.7811 EKtot = 3499.4297 EPtot = -18937.2108
+ BOND = 22.9837 ANGLE = 17.6545 DIHED = 24.2614
+ 1-4 NB = 16.5283 1-4 EEL = -678.2116 VDWAALS = 2907.6485
+ EELEC = -21248.0757 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60066.4440
+ Density = 0.9876
+ DV/DL = -64.8215
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 300.36 PRESS = 0.0
+ Etot = -15488.0016 EKtot = 3563.8726 EPtot = -19051.8741
+ BOND = 28.6733 ANGLE = 22.8801 DIHED = 16.7324
+ 1-4 NB = 17.2651 1-4 EEL = -682.5106 VDWAALS = 2692.9315
+ EELEC = -21147.8459 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.9806
+ Density = 0.9837
+ DV/DL = -69.5505
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 300.36 PRESS = 0.0
+ Etot = -15488.0016 EKtot = 3563.8726 EPtot = -19051.8741
+ BOND = 28.6733 ANGLE = 22.8801 DIHED = 16.7324
+ 1-4 NB = 17.2651 1-4 EEL = -682.5106 VDWAALS = 2692.9315
+ EELEC = -21147.8459 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.9806
+ Density = 0.9837
+ DV/DL = -69.5505
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 302.81 PRESS = 0.0
+ Etot = -15521.8116 EKtot = 3593.0137 EPtot = -19114.8253
+ BOND = 25.1497 ANGLE = 21.4928 DIHED = 22.6437
+ 1-4 NB = 16.8196 1-4 EEL = -679.2935 VDWAALS = 2826.8141
+ EELEC = -21348.4519 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.1570
+ Density = 0.9906
+ DV/DL = -68.0442
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 302.81 PRESS = 0.0
+ Etot = -15521.8116 EKtot = 3593.0137 EPtot = -19114.8253
+ BOND = 25.1497 ANGLE = 21.4928 DIHED = 22.6437
+ 1-4 NB = 16.8196 1-4 EEL = -679.2935 VDWAALS = 2826.8141
+ EELEC = -21348.4519 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.1570
+ Density = 0.9906
+ DV/DL = -68.0442
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 298.78 PRESS = 0.0
+ Etot = -15616.8164 EKtot = 3545.1919 EPtot = -19162.0083
+ BOND = 19.3834 ANGLE = 26.1751 DIHED = 21.1331
+ 1-4 NB = 13.7254 1-4 EEL = -679.0530 VDWAALS = 2760.0910
+ EELEC = -21323.4634 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60335.4367
+ Density = 0.9832
+ DV/DL = -68.1140
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 298.78 PRESS = 0.0
+ Etot = -15616.8169 EKtot = 3545.1914 EPtot = -19162.0083
+ BOND = 19.3834 ANGLE = 26.1751 DIHED = 21.1331
+ 1-4 NB = 13.7254 1-4 EEL = -679.0530 VDWAALS = 2760.0910
+ EELEC = -21323.4634 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60335.4367
+ Density = 0.9832
+ DV/DL = -68.1140
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 294.20 PRESS = 0.0
+ Etot = -15494.6968 EKtot = 3490.8655 EPtot = -18985.5623
+ BOND = 19.5006 ANGLE = 26.7239 DIHED = 24.9506
+ 1-4 NB = 17.4734 1-4 EEL = -681.1409 VDWAALS = 2763.0075
+ EELEC = -21156.0773 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60373.7137
+ Density = 0.9826
+ DV/DL = -60.2587
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 294.20 PRESS = 0.0
+ Etot = -15494.6968 EKtot = 3490.8655 EPtot = -18985.5623
+ BOND = 19.5006 ANGLE = 26.7239 DIHED = 24.9506
+ 1-4 NB = 17.4734 1-4 EEL = -681.1409 VDWAALS = 2763.0075
+ EELEC = -21156.0773 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60373.7137
+ Density = 0.9826
+ DV/DL = -60.2587
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 292.83 PRESS = 0.0
+ Etot = -15618.5824 EKtot = 3474.5273 EPtot = -19093.1098
+ BOND = 15.1394 ANGLE = 22.7543 DIHED = 15.4071
+ 1-4 NB = 15.0335 1-4 EEL = -680.5220 VDWAALS = 2739.4104
+ EELEC = -21220.3324 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60209.8967
+ Density = 0.9853
+ DV/DL = -67.9608
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 292.83 PRESS = 0.0
+ Etot = -15618.5824 EKtot = 3474.5273 EPtot = -19093.1098
+ BOND = 15.1394 ANGLE = 22.7543 DIHED = 15.4071
+ 1-4 NB = 15.0335 1-4 EEL = -680.5220 VDWAALS = 2739.4104
+ EELEC = -21220.3324 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60209.8967
+ Density = 0.9853
+ DV/DL = -67.9608
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 301.70 PRESS = 0.0
+ Etot = -15438.4766 EKtot = 3579.8123 EPtot = -19018.2888
+ BOND = 17.6750 ANGLE = 23.2637 DIHED = 22.9553
+ 1-4 NB = 18.6651 1-4 EEL = -674.8670 VDWAALS = 2863.7593
+ EELEC = -21289.7403 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.7864
+ Density = 0.9904
+ DV/DL = -70.8867
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 301.70 PRESS = 0.0
+ Etot = -15438.4766 EKtot = 3579.8123 EPtot = -19018.2888
+ BOND = 17.6750 ANGLE = 23.2637 DIHED = 22.9553
+ 1-4 NB = 18.6651 1-4 EEL = -674.8670 VDWAALS = 2863.7593
+ EELEC = -21289.7403 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.7864
+ Density = 0.9904
+ DV/DL = -70.8867
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 301.60 PRESS = 0.0
+ Etot = -15357.6838 EKtot = 3578.6572 EPtot = -18936.3410
+ BOND = 20.3020 ANGLE = 21.8322 DIHED = 17.1064
+ 1-4 NB = 16.1110 1-4 EEL = -679.4313 VDWAALS = 2727.1266
+ EELEC = -21059.3880 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.4237
+ Density = 0.9904
+ DV/DL = -67.0282
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 301.60 PRESS = 0.0
+ Etot = -15357.6838 EKtot = 3578.6572 EPtot = -18936.3410
+ BOND = 20.3020 ANGLE = 21.8322 DIHED = 17.1064
+ 1-4 NB = 16.1110 1-4 EEL = -679.4313 VDWAALS = 2727.1266
+ EELEC = -21059.3880 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.4237
+ Density = 0.9904
+ DV/DL = -67.0282
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 296.77 PRESS = 0.0
+ Etot = -15468.0719 EKtot = 3521.3735 EPtot = -18989.4454
+ BOND = 14.7432 ANGLE = 27.1048 DIHED = 27.7252
+ 1-4 NB = 16.1193 1-4 EEL = -681.0392 VDWAALS = 2937.8617
+ EELEC = -21331.9605 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60329.8924
+ Density = 0.9833
+ DV/DL = -66.7639
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 296.77 PRESS = 0.0
+ Etot = -15468.0719 EKtot = 3521.3735 EPtot = -18989.4454
+ BOND = 14.7432 ANGLE = 27.1048 DIHED = 27.7252
+ 1-4 NB = 16.1193 1-4 EEL = -681.0392 VDWAALS = 2937.8617
+ EELEC = -21331.9605 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60329.8924
+ Density = 0.9833
+ DV/DL = -66.7639
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 296.45 PRESS = 0.0
+ Etot = -15474.7069 EKtot = 3517.4846 EPtot = -18992.1915
+ BOND = 17.6170 ANGLE = 21.9447 DIHED = 16.8956
+ 1-4 NB = 16.6157 1-4 EEL = -677.3704 VDWAALS = 2703.0975
+ EELEC = -21090.9917 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60639.7759
+ Density = 0.9783
+ DV/DL = -64.2801
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 296.45 PRESS = 0.0
+ Etot = -15474.7069 EKtot = 3517.4846 EPtot = -18992.1915
+ BOND = 17.6170 ANGLE = 21.9447 DIHED = 16.8956
+ 1-4 NB = 16.6157 1-4 EEL = -677.3704 VDWAALS = 2703.0975
+ EELEC = -21090.9917 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60639.7759
+ Density = 0.9783
+ DV/DL = -64.2801
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 297.14 PRESS = 0.0
+ Etot = -15511.7028 EKtot = 3525.7495 EPtot = -19037.4523
+ BOND = 24.0808 ANGLE = 29.5932 DIHED = 20.6602
+ 1-4 NB = 14.0944 1-4 EEL = -675.0092 VDWAALS = 2844.4417
+ EELEC = -21295.3136 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60472.5507
+ Density = 0.9810
+ DV/DL = -68.5791
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 297.14 PRESS = 0.0
+ Etot = -15511.7028 EKtot = 3525.7495 EPtot = -19037.4523
+ BOND = 24.0808 ANGLE = 29.5932 DIHED = 20.6602
+ 1-4 NB = 14.0944 1-4 EEL = -675.0092 VDWAALS = 2844.4417
+ EELEC = -21295.3136 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60472.5507
+ Density = 0.9810
+ DV/DL = -68.5791
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 295.31 PRESS = 0.0
+ Etot = -15608.3754 EKtot = 3503.9922 EPtot = -19112.3676
+ BOND = 21.9935 ANGLE = 23.1733 DIHED = 18.2793
+ 1-4 NB = 14.9850 1-4 EEL = -681.8512 VDWAALS = 2879.9202
+ EELEC = -21388.8678 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.8913
+ Density = 0.9866
+ DV/DL = -66.8256
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 295.31 PRESS = 0.0
+ Etot = -15608.3752 EKtot = 3503.9924 EPtot = -19112.3676
+ BOND = 21.9935 ANGLE = 23.1733 DIHED = 18.2793
+ 1-4 NB = 14.9850 1-4 EEL = -681.8512 VDWAALS = 2879.9202
+ EELEC = -21388.8678 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.8913
+ Density = 0.9866
+ DV/DL = -66.8256
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 302.69 PRESS = 0.0
+ Etot = -15509.0169 EKtot = 3591.6108 EPtot = -19100.6277
+ BOND = 24.2695 ANGLE = 30.9068 DIHED = 22.1183
+ 1-4 NB = 15.0263 1-4 EEL = -680.1021 VDWAALS = 2813.7244
+ EELEC = -21326.5708 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59702.5371
+ Density = 0.9936
+ DV/DL = -65.3188
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 302.69 PRESS = 0.0
+ Etot = -15509.0169 EKtot = 3591.6108 EPtot = -19100.6277
+ BOND = 24.2695 ANGLE = 30.9068 DIHED = 22.1183
+ 1-4 NB = 15.0263 1-4 EEL = -680.1021 VDWAALS = 2813.7244
+ EELEC = -21326.5708 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59702.5371
+ Density = 0.9936
+ DV/DL = -65.3188
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 290.53 PRESS = 0.0
+ Etot = -15571.2313 EKtot = 3447.2666 EPtot = -19018.4979
+ BOND = 23.4246 ANGLE = 16.3282 DIHED = 28.4241
+ 1-4 NB = 12.4378 1-4 EEL = -675.1192 VDWAALS = 2679.7282
+ EELEC = -21103.7215 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59708.4151
+ Density = 0.9936
+ DV/DL = -68.7708
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 290.53 PRESS = 0.0
+ Etot = -15571.2313 EKtot = 3447.2666 EPtot = -19018.4979
+ BOND = 23.4246 ANGLE = 16.3282 DIHED = 28.4241
+ 1-4 NB = 12.4378 1-4 EEL = -675.1192 VDWAALS = 2679.7282
+ EELEC = -21103.7215 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59708.4151
+ Density = 0.9936
+ DV/DL = -68.7708
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 296.97 PRESS = 0.0
+ Etot = -15455.9892 EKtot = 3523.7317 EPtot = -18979.7209
+ BOND = 20.8565 ANGLE = 22.0088 DIHED = 23.0995
+ 1-4 NB = 15.1794 1-4 EEL = -673.0154 VDWAALS = 2800.0247
+ EELEC = -21187.8743 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59473.7533
+ Density = 0.9975
+ DV/DL = -63.7273
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 296.97 PRESS = 0.0
+ Etot = -15455.9892 EKtot = 3523.7317 EPtot = -18979.7209
+ BOND = 20.8565 ANGLE = 22.0088 DIHED = 23.0995
+ 1-4 NB = 15.1794 1-4 EEL = -673.0154 VDWAALS = 2800.0247
+ EELEC = -21187.8743 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59473.7533
+ Density = 0.9975
+ DV/DL = -63.7273
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 303.28 PRESS = 0.0
+ Etot = -15451.9527 EKtot = 3598.5425 EPtot = -19050.4952
+ BOND = 27.8065 ANGLE = 28.1017 DIHED = 19.7423
+ 1-4 NB = 14.3544 1-4 EEL = -675.5299 VDWAALS = 2756.2617
+ EELEC = -21221.2319 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59656.0699
+ Density = 0.9944
+ DV/DL = -65.1860
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 303.28 PRESS = 0.0
+ Etot = -15451.9527 EKtot = 3598.5425 EPtot = -19050.4952
+ BOND = 27.8065 ANGLE = 28.1017 DIHED = 19.7423
+ 1-4 NB = 14.3544 1-4 EEL = -675.5299 VDWAALS = 2756.2617
+ EELEC = -21221.2319 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59656.0699
+ Density = 0.9944
+ DV/DL = -65.1860
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 297.35 PRESS = 0.0
+ Etot = -15545.5840 EKtot = 3528.2397 EPtot = -19073.8238
+ BOND = 20.5092 ANGLE = 24.0169 DIHED = 18.7135
+ 1-4 NB = 14.5520 1-4 EEL = -679.9796 VDWAALS = 2791.9697
+ EELEC = -21263.6055 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59792.3621
+ Density = 0.9922
+ DV/DL = -65.7629
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 297.35 PRESS = 0.0
+ Etot = -15545.5840 EKtot = 3528.2397 EPtot = -19073.8238
+ BOND = 20.5092 ANGLE = 24.0169 DIHED = 18.7135
+ 1-4 NB = 14.5520 1-4 EEL = -679.9796 VDWAALS = 2791.9697
+ EELEC = -21263.6055 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59792.3621
+ Density = 0.9922
+ DV/DL = -65.7629
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 293.92 PRESS = 0.0
+ Etot = -15514.7151 EKtot = 3487.4966 EPtot = -19002.2117
+ BOND = 19.9120 ANGLE = 29.6556 DIHED = 21.1801
+ 1-4 NB = 16.2115 1-4 EEL = -675.6165 VDWAALS = 2743.4282
+ EELEC = -21156.9826 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.8351
+ Density = 0.9902
+ DV/DL = -61.7513
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 293.92 PRESS = 0.0
+ Etot = -15514.7151 EKtot = 3487.4966 EPtot = -19002.2117
+ BOND = 19.9120 ANGLE = 29.6556 DIHED = 21.1801
+ 1-4 NB = 16.2115 1-4 EEL = -675.6165 VDWAALS = 2743.4282
+ EELEC = -21156.9826 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.8351
+ Density = 0.9902
+ DV/DL = -61.7513
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 294.43 PRESS = 0.0
+ Etot = -15585.2578 EKtot = 3493.5791 EPtot = -19078.8369
+ BOND = 24.4737 ANGLE = 16.6520 DIHED = 28.4083
+ 1-4 NB = 14.2927 1-4 EEL = -677.9072 VDWAALS = 2741.0230
+ EELEC = -21225.7795 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59821.8118
+ Density = 0.9917
+ DV/DL = -59.7444
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 294.43 PRESS = 0.0
+ Etot = -15585.2575 EKtot = 3493.5793 EPtot = -19078.8369
+ BOND = 24.4737 ANGLE = 16.6520 DIHED = 28.4083
+ 1-4 NB = 14.2927 1-4 EEL = -677.9072 VDWAALS = 2741.0230
+ EELEC = -21225.7795 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59821.8118
+ Density = 0.9917
+ DV/DL = -59.7444
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 291.34 PRESS = 0.0
+ Etot = -15648.0084 EKtot = 3456.9023 EPtot = -19104.9107
+ BOND = 18.3176 ANGLE = 19.9104 DIHED = 22.9797
+ 1-4 NB = 16.5838 1-4 EEL = -677.4772 VDWAALS = 2790.9113
+ EELEC = -21296.1364 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.6514
+ Density = 0.9897
+ DV/DL = -69.5185
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 291.34 PRESS = 0.0
+ Etot = -15648.0086 EKtot = 3456.9021 EPtot = -19104.9107
+ BOND = 18.3176 ANGLE = 19.9104 DIHED = 22.9797
+ 1-4 NB = 16.5838 1-4 EEL = -677.4772 VDWAALS = 2790.9113
+ EELEC = -21296.1364 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.6514
+ Density = 0.9897
+ DV/DL = -69.5185
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 297.79 PRESS = 0.0
+ Etot = -15476.9462 EKtot = 3533.3865 EPtot = -19010.3327
+ BOND = 19.6472 ANGLE = 18.2856 DIHED = 22.1256
+ 1-4 NB = 13.5147 1-4 EEL = -677.7059 VDWAALS = 2802.6423
+ EELEC = -21208.8421 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.9767
+ Density = 0.9873
+ DV/DL = -72.7998
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 297.79 PRESS = 0.0
+ Etot = -15476.9462 EKtot = 3533.3865 EPtot = -19010.3327
+ BOND = 19.6472 ANGLE = 18.2856 DIHED = 22.1256
+ 1-4 NB = 13.5147 1-4 EEL = -677.7059 VDWAALS = 2802.6423
+ EELEC = -21208.8421 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.9767
+ Density = 0.9873
+ DV/DL = -72.7998
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 303.72 PRESS = 0.0
+ Etot = -15522.9143 EKtot = 3603.8105 EPtot = -19126.7248
+ BOND = 22.9934 ANGLE = 21.6823 DIHED = 16.3168
+ 1-4 NB = 13.1593 1-4 EEL = -673.6640 VDWAALS = 2820.6488
+ EELEC = -21347.8614 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59824.6409
+ Density = 0.9916
+ DV/DL = -64.5335
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 303.72 PRESS = 0.0
+ Etot = -15522.9143 EKtot = 3603.8105 EPtot = -19126.7248
+ BOND = 22.9934 ANGLE = 21.6823 DIHED = 16.3168
+ 1-4 NB = 13.1593 1-4 EEL = -673.6640 VDWAALS = 2820.6488
+ EELEC = -21347.8614 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59824.6409
+ Density = 0.9916
+ DV/DL = -64.5335
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 305.60 PRESS = 0.0
+ Etot = -15400.3170 EKtot = 3626.0718 EPtot = -19026.3888
+ BOND = 22.5611 ANGLE = 26.0640 DIHED = 15.8914
+ 1-4 NB = 21.0989 1-4 EEL = -687.9612 VDWAALS = 2769.5768
+ EELEC = -21193.6198 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.2429
+ Density = 0.9881
+ DV/DL = -65.4220
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 305.60 PRESS = 0.0
+ Etot = -15400.3168 EKtot = 3626.0720 EPtot = -19026.3888
+ BOND = 22.5611 ANGLE = 26.0640 DIHED = 15.8914
+ 1-4 NB = 21.0989 1-4 EEL = -687.9612 VDWAALS = 2769.5768
+ EELEC = -21193.6198 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.2429
+ Density = 0.9881
+ DV/DL = -65.4220
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 298.06 PRESS = 0.0
+ Etot = -15489.3043 EKtot = 3536.6401 EPtot = -19025.9444
+ BOND = 19.2738 ANGLE = 20.6866 DIHED = 22.2151
+ 1-4 NB = 16.0919 1-4 EEL = -676.4479 VDWAALS = 2689.7089
+ EELEC = -21117.4729 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.0706
+ Density = 0.9900
+ DV/DL = -65.6882
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 298.06 PRESS = 0.0
+ Etot = -15489.3043 EKtot = 3536.6401 EPtot = -19025.9444
+ BOND = 19.2738 ANGLE = 20.6866 DIHED = 22.2151
+ 1-4 NB = 16.0919 1-4 EEL = -676.4479 VDWAALS = 2689.7089
+ EELEC = -21117.4729 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.0706
+ Density = 0.9900
+ DV/DL = -65.6882
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 290.96 PRESS = 0.0
+ Etot = -15575.1832 EKtot = 3452.3643 EPtot = -19027.5475
+ BOND = 16.5780 ANGLE = 32.8707 DIHED = 19.3994
+ 1-4 NB = 15.0720 1-4 EEL = -675.7682 VDWAALS = 2826.6183
+ EELEC = -21262.3177 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59663.6824
+ Density = 0.9943
+ DV/DL = -62.1312
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 290.96 PRESS = 0.0
+ Etot = -15575.1832 EKtot = 3452.3643 EPtot = -19027.5475
+ BOND = 16.5780 ANGLE = 32.8707 DIHED = 19.3994
+ 1-4 NB = 15.0720 1-4 EEL = -675.7682 VDWAALS = 2826.6183
+ EELEC = -21262.3177 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59663.6824
+ Density = 0.9943
+ DV/DL = -62.1312
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 298.33 PRESS = 0.0
+ Etot = -15556.6261 EKtot = 3539.8145 EPtot = -19096.4405
+ BOND = 20.9260 ANGLE = 27.4161 DIHED = 30.5610
+ 1-4 NB = 16.3753 1-4 EEL = -678.9064 VDWAALS = 2918.7701
+ EELEC = -21431.5826 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59200.1485
+ Density = 1.0021
+ DV/DL = -69.7490
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 298.33 PRESS = 0.0
+ Etot = -15556.6261 EKtot = 3539.8145 EPtot = -19096.4405
+ BOND = 20.9260 ANGLE = 27.4161 DIHED = 30.5610
+ 1-4 NB = 16.3753 1-4 EEL = -678.9064 VDWAALS = 2918.7701
+ EELEC = -21431.5826 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59200.1485
+ Density = 1.0021
+ DV/DL = -69.7490
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 299.45 PRESS = 0.0
+ Etot = -15554.5072 EKtot = 3553.1609 EPtot = -19107.6681
+ BOND = 18.7668 ANGLE = 29.1582 DIHED = 20.6023
+ 1-4 NB = 13.6545 1-4 EEL = -677.8756 VDWAALS = 2918.7041
+ EELEC = -21430.6784 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59462.8686
+ Density = 0.9977
+ DV/DL = -58.6824
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 299.45 PRESS = 0.0
+ Etot = -15554.5074 EKtot = 3553.1606 EPtot = -19107.6681
+ BOND = 18.7668 ANGLE = 29.1582 DIHED = 20.6023
+ 1-4 NB = 13.6545 1-4 EEL = -677.8756 VDWAALS = 2918.7041
+ EELEC = -21430.6784 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59462.8686
+ Density = 0.9977
+ DV/DL = -58.6824
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 293.82 PRESS = 0.0
+ Etot = -15574.5251 EKtot = 3486.3818 EPtot = -19060.9069
+ BOND = 13.8459 ANGLE = 24.9760 DIHED = 25.5407
+ 1-4 NB = 14.5355 1-4 EEL = -675.3880 VDWAALS = 2896.4987
+ EELEC = -21360.9158 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60434.6774
+ Density = 0.9816
+ DV/DL = -74.6790
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 293.82 PRESS = 0.0
+ Etot = -15574.5251 EKtot = 3486.3818 EPtot = -19060.9069
+ BOND = 13.8459 ANGLE = 24.9760 DIHED = 25.5407
+ 1-4 NB = 14.5355 1-4 EEL = -675.3880 VDWAALS = 2896.4987
+ EELEC = -21360.9158 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60434.6774
+ Density = 0.9816
+ DV/DL = -74.6790
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 301.15 PRESS = 0.0
+ Etot = -15465.3564 EKtot = 3573.2915 EPtot = -19038.6479
+ BOND = 12.4156 ANGLE = 22.7800 DIHED = 22.6627
+ 1-4 NB = 13.5648 1-4 EEL = -672.7249 VDWAALS = 2698.2982
+ EELEC = -21135.6443 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60639.3312
+ Density = 0.9783
+ DV/DL = -66.4205
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 301.15 PRESS = 0.0
+ Etot = -15465.3564 EKtot = 3573.2915 EPtot = -19038.6479
+ BOND = 12.4156 ANGLE = 22.7800 DIHED = 22.6627
+ 1-4 NB = 13.5648 1-4 EEL = -672.7249 VDWAALS = 2698.2982
+ EELEC = -21135.6443 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60639.3312
+ Density = 0.9783
+ DV/DL = -66.4205
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 299.47 PRESS = 0.0
+ Etot = -15474.5447 EKtot = 3553.3481 EPtot = -19027.8928
+ BOND = 23.9576 ANGLE = 25.1230 DIHED = 29.6205
+ 1-4 NB = 15.7920 1-4 EEL = -679.5338 VDWAALS = 2812.8882
+ EELEC = -21255.7403 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60695.8560
+ Density = 0.9774
+ DV/DL = -70.4741
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 299.47 PRESS = 0.0
+ Etot = -15474.5447 EKtot = 3553.3481 EPtot = -19027.8928
+ BOND = 23.9576 ANGLE = 25.1230 DIHED = 29.6205
+ 1-4 NB = 15.7920 1-4 EEL = -679.5338 VDWAALS = 2812.8882
+ EELEC = -21255.7403 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60695.8560
+ Density = 0.9774
+ DV/DL = -70.4741
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 295.15 PRESS = 0.0
+ Etot = -15589.9416 EKtot = 3502.1404 EPtot = -19092.0820
+ BOND = 20.3803 ANGLE = 19.2058 DIHED = 18.7482
+ 1-4 NB = 16.2304 1-4 EEL = -678.7976 VDWAALS = 2780.0832
+ EELEC = -21267.9323 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60447.3532
+ Density = 0.9814
+ DV/DL = -59.9878
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 295.15 PRESS = 0.0
+ Etot = -15589.9416 EKtot = 3502.1404 EPtot = -19092.0820
+ BOND = 20.3803 ANGLE = 19.2058 DIHED = 18.7482
+ 1-4 NB = 16.2304 1-4 EEL = -678.7976 VDWAALS = 2780.0832
+ EELEC = -21267.9323 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60447.3532
+ Density = 0.9814
+ DV/DL = -59.9878
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 297.90 PRESS = 0.0
+ Etot = -15499.1148 EKtot = 3534.7974 EPtot = -19033.9122
+ BOND = 15.7115 ANGLE = 25.6774 DIHED = 25.1559
+ 1-4 NB = 13.2643 1-4 EEL = -675.8398 VDWAALS = 2777.8586
+ EELEC = -21215.7401 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60428.0982
+ Density = 0.9817
+ DV/DL = -72.0553
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 297.90 PRESS = 0.0
+ Etot = -15499.1148 EKtot = 3534.7974 EPtot = -19033.9122
+ BOND = 15.7115 ANGLE = 25.6774 DIHED = 25.1559
+ 1-4 NB = 13.2643 1-4 EEL = -675.8398 VDWAALS = 2777.8586
+ EELEC = -21215.7401 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60428.0982
+ Density = 0.9817
+ DV/DL = -72.0553
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 296.06 PRESS = 0.0
+ Etot = -15486.7934 EKtot = 3512.9309 EPtot = -18999.7243
+ BOND = 25.8182 ANGLE = 24.6920 DIHED = 27.7163
+ 1-4 NB = 15.0754 1-4 EEL = -677.6524 VDWAALS = 2803.0122
+ EELEC = -21218.3858 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.6725
+ Density = 0.9855
+ DV/DL = -69.8149
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 296.06 PRESS = 0.0
+ Etot = -15486.7934 EKtot = 3512.9309 EPtot = -18999.7243
+ BOND = 25.8182 ANGLE = 24.6920 DIHED = 27.7163
+ 1-4 NB = 15.0754 1-4 EEL = -677.6524 VDWAALS = 2803.0122
+ EELEC = -21218.3858 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.6725
+ Density = 0.9855
+ DV/DL = -69.8149
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 302.58 PRESS = 0.0
+ Etot = -15491.3534 EKtot = 3590.2974 EPtot = -19081.6507
+ BOND = 14.0243 ANGLE = 26.0022 DIHED = 18.4845
+ 1-4 NB = 13.0649 1-4 EEL = -671.9223 VDWAALS = 2747.2877
+ EELEC = -21228.5921 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60475.9806
+ Density = 0.9809
+ DV/DL = -67.6966
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 302.58 PRESS = 0.0
+ Etot = -15491.3534 EKtot = 3590.2974 EPtot = -19081.6507
+ BOND = 14.0243 ANGLE = 26.0022 DIHED = 18.4845
+ 1-4 NB = 13.0649 1-4 EEL = -671.9223 VDWAALS = 2747.2877
+ EELEC = -21228.5921 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60475.9806
+ Density = 0.9809
+ DV/DL = -67.6966
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 296.17 PRESS = 0.0
+ Etot = -15544.7370 EKtot = 3514.2373 EPtot = -19058.9743
+ BOND = 23.7229 ANGLE = 31.8826 DIHED = 18.0678
+ 1-4 NB = 14.9183 1-4 EEL = -677.3179 VDWAALS = 2816.7964
+ EELEC = -21287.0444 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60488.4601
+ Density = 0.9807
+ DV/DL = -69.3920
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 296.17 PRESS = 0.0
+ Etot = -15544.7370 EKtot = 3514.2373 EPtot = -19058.9743
+ BOND = 23.7229 ANGLE = 31.8826 DIHED = 18.0678
+ 1-4 NB = 14.9183 1-4 EEL = -677.3179 VDWAALS = 2816.7964
+ EELEC = -21287.0444 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60488.4601
+ Density = 0.9807
+ DV/DL = -69.3920
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 303.48 PRESS = 0.0
+ Etot = -15400.6227 EKtot = 3600.9680 EPtot = -19001.5907
+ BOND = 14.7451 ANGLE = 30.5895 DIHED = 18.4125
+ 1-4 NB = 15.2027 1-4 EEL = -680.1422 VDWAALS = 2601.2517
+ EELEC = -21001.6500 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61008.2867
+ Density = 0.9724
+ DV/DL = -65.7236
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 303.48 PRESS = 0.0
+ Etot = -15400.6227 EKtot = 3600.9680 EPtot = -19001.5907
+ BOND = 14.7451 ANGLE = 30.5895 DIHED = 18.4125
+ 1-4 NB = 15.2027 1-4 EEL = -680.1422 VDWAALS = 2601.2517
+ EELEC = -21001.6500 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61008.2867
+ Density = 0.9724
+ DV/DL = -65.7236
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 299.45 PRESS = 0.0
+ Etot = -15506.5400 EKtot = 3553.0735 EPtot = -19059.6135
+ BOND = 22.7213 ANGLE = 23.9664 DIHED = 25.7795
+ 1-4 NB = 16.0630 1-4 EEL = -684.4485 VDWAALS = 2776.3103
+ EELEC = -21240.0055 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60630.5057
+ Density = 0.9784
+ DV/DL = -65.0812
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 299.45 PRESS = 0.0
+ Etot = -15506.5397 EKtot = 3553.0737 EPtot = -19059.6135
+ BOND = 22.7213 ANGLE = 23.9664 DIHED = 25.7795
+ 1-4 NB = 16.0630 1-4 EEL = -684.4485 VDWAALS = 2776.3103
+ EELEC = -21240.0055 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60630.5057
+ Density = 0.9784
+ DV/DL = -65.0812
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 298.32 PRESS = 0.0
+ Etot = -15524.1854 EKtot = 3539.7324 EPtot = -19063.9178
+ BOND = 18.0094 ANGLE = 20.8815 DIHED = 19.1698
+ 1-4 NB = 16.6667 1-4 EEL = -677.4705 VDWAALS = 2727.8654
+ EELEC = -21189.0402 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.6481
+ Density = 0.9811
+ DV/DL = -57.3609
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 298.32 PRESS = 0.0
+ Etot = -15524.1854 EKtot = 3539.7324 EPtot = -19063.9178
+ BOND = 18.0094 ANGLE = 20.8815 DIHED = 19.1698
+ 1-4 NB = 16.6667 1-4 EEL = -677.4705 VDWAALS = 2727.8654
+ EELEC = -21189.0402 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60468.6481
+ Density = 0.9811
+ DV/DL = -57.3609
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 300.95 PRESS = 0.0
+ Etot = -15500.5812 EKtot = 3570.9331 EPtot = -19071.5143
+ BOND = 21.6406 ANGLE = 27.8829 DIHED = 23.4951
+ 1-4 NB = 15.2838 1-4 EEL = -681.5685 VDWAALS = 2825.7949
+ EELEC = -21304.0431 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60227.3616
+ Density = 0.9850
+ DV/DL = -68.5888
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 300.95 PRESS = 0.0
+ Etot = -15500.5812 EKtot = 3570.9331 EPtot = -19071.5143
+ BOND = 21.6406 ANGLE = 27.8829 DIHED = 23.4951
+ 1-4 NB = 15.2838 1-4 EEL = -681.5685 VDWAALS = 2825.7949
+ EELEC = -21304.0431 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60227.3616
+ Density = 0.9850
+ DV/DL = -68.5888
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.78 PRESS = 0.0
+ Etot = -15539.8635 EKtot = 3533.2571 EPtot = -19073.1206
+ BOND = 22.3731 ANGLE = 24.0034 DIHED = 19.1535
+ 1-4 NB = 15.8875 1-4 EEL = -684.2449 VDWAALS = 2874.5672
+ EELEC = -21344.8604 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60014.9835
+ Density = 0.9885
+ DV/DL = -58.7167
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.78 PRESS = 0.0
+ Etot = -15539.8635 EKtot = 3533.2571 EPtot = -19073.1206
+ BOND = 22.3731 ANGLE = 24.0034 DIHED = 19.1535
+ 1-4 NB = 15.8875 1-4 EEL = -684.2449 VDWAALS = 2874.5672
+ EELEC = -21344.8604 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60014.9835
+ Density = 0.9885
+ DV/DL = -58.7167
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.51 PRESS = 0.0
+ Etot = -15526.7982 EKtot = 3530.0578 EPtot = -19056.8561
+ BOND = 21.6032 ANGLE = 23.5682 DIHED = 22.3341
+ 1-4 NB = 15.6405 1-4 EEL = -678.8649 VDWAALS = 2778.4996
+ EELEC = -21239.6368 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.1831
+ Density = 0.9876
+ DV/DL = -65.8233
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.75 PRESS = 0.0
+ Etot = 76.1491 EKtot = 44.4437 EPtot = 65.6247
+ BOND = 4.3150 ANGLE = 3.9352 DIHED = 3.7988
+ 1-4 NB = 1.4318 1-4 EEL = 4.2874 VDWAALS = 71.2398
+ EELEC = 110.9976 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 413.2885
+ Density = 0.0068
+ DV/DL = 4.3118
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.51 PRESS = 0.0
+ Etot = -15526.7982 EKtot = 3530.0578 EPtot = -19056.8561
+ BOND = 21.6032 ANGLE = 23.5682 DIHED = 22.3341
+ 1-4 NB = 15.6405 1-4 EEL = -678.8649 VDWAALS = 2778.4996
+ EELEC = -21239.6368 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.1831
+ Density = 0.9876
+ DV/DL = -65.8233
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.75 PRESS = 0.0
+ Etot = 76.1491 EKtot = 44.4437 EPtot = 65.6247
+ BOND = 4.3150 ANGLE = 3.9352 DIHED = 3.7988
+ 1-4 NB = 1.4318 1-4 EEL = 4.2874 VDWAALS = 71.2398
+ EELEC = 110.9976 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 413.2885
+ Density = 0.0068
+ DV/DL = 4.3118
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.75 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -65.1653
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -65.1653
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 293.05 PRESS = 0.0
+ Etot = -15551.8898 EKtot = 3477.1707 EPtot = -19029.0604
+ BOND = 21.5170 ANGLE = 21.7230 DIHED = 22.6288
+ 1-4 NB = 16.7423 1-4 EEL = -684.2936 VDWAALS = 2695.0947
+ EELEC = -21122.4725 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.3688
+ Density = 0.9880
+ DV/DL = -67.8339
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 293.05 PRESS = 0.0
+ Etot = -15551.8898 EKtot = 3477.1707 EPtot = -19029.0604
+ BOND = 21.5170 ANGLE = 21.7230 DIHED = 22.6288
+ 1-4 NB = 16.7423 1-4 EEL = -684.2936 VDWAALS = 2695.0947
+ EELEC = -21122.4725 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60044.3688
+ Density = 0.9880
+ DV/DL = -67.8339
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 296.11 PRESS = 0.0
+ Etot = -15602.3785 EKtot = 3513.5537 EPtot = -19115.9322
+ BOND = 25.2682 ANGLE = 28.0825 DIHED = 19.1466
+ 1-4 NB = 16.4849 1-4 EEL = -683.4976 VDWAALS = 2912.1395
+ EELEC = -21433.5563 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59582.7464
+ Density = 0.9956
+ DV/DL = -63.6536
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 296.11 PRESS = 0.0
+ Etot = -15602.3785 EKtot = 3513.5537 EPtot = -19115.9322
+ BOND = 25.2682 ANGLE = 28.0825 DIHED = 19.1466
+ 1-4 NB = 16.4849 1-4 EEL = -683.4976 VDWAALS = 2912.1395
+ EELEC = -21433.5563 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59582.7464
+ Density = 0.9956
+ DV/DL = -63.6536
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 302.82 PRESS = 0.0
+ Etot = -15456.8239 EKtot = 3593.0630 EPtot = -19049.8868
+ BOND = 16.0516 ANGLE = 24.7811 DIHED = 15.0464
+ 1-4 NB = 17.1562 1-4 EEL = -679.6574 VDWAALS = 2695.1751
+ EELEC = -21138.4399 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59857.2813
+ Density = 0.9911
+ DV/DL = -61.8720
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 302.82 PRESS = 0.0
+ Etot = -15456.8239 EKtot = 3593.0630 EPtot = -19049.8868
+ BOND = 16.0516 ANGLE = 24.7811 DIHED = 15.0464
+ 1-4 NB = 17.1562 1-4 EEL = -679.6574 VDWAALS = 2695.1751
+ EELEC = -21138.4399 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59857.2813
+ Density = 0.9911
+ DV/DL = -61.8720
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 304.70 PRESS = 0.0
+ Etot = -15590.1690 EKtot = 3615.4165 EPtot = -19205.5855
+ BOND = 24.4230 ANGLE = 28.8020 DIHED = 22.5584
+ 1-4 NB = 14.4213 1-4 EEL = -678.1720 VDWAALS = 2700.2207
+ EELEC = -21317.8388 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.7214
+ Density = 0.9877
+ DV/DL = -65.9074
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 304.70 PRESS = 0.0
+ Etot = -15590.1690 EKtot = 3615.4165 EPtot = -19205.5855
+ BOND = 24.4230 ANGLE = 28.8020 DIHED = 22.5584
+ 1-4 NB = 14.4213 1-4 EEL = -678.1720 VDWAALS = 2700.2207
+ EELEC = -21317.8388 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60060.7214
+ Density = 0.9877
+ DV/DL = -65.9074
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 294.98 PRESS = 0.0
+ Etot = -15597.2122 EKtot = 3500.1357 EPtot = -19097.3479
+ BOND = 20.9743 ANGLE = 24.1920 DIHED = 14.8687
+ 1-4 NB = 15.8830 1-4 EEL = -681.9169 VDWAALS = 2700.9650
+ EELEC = -21192.3141 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.4972
+ Density = 0.9874
+ DV/DL = -67.1967
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 294.98 PRESS = 0.0
+ Etot = -15597.2122 EKtot = 3500.1357 EPtot = -19097.3479
+ BOND = 20.9743 ANGLE = 24.1920 DIHED = 14.8687
+ 1-4 NB = 15.8830 1-4 EEL = -681.9169 VDWAALS = 2700.9650
+ EELEC = -21192.3141 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.4972
+ Density = 0.9874
+ DV/DL = -67.1967
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 294.98 PRESS = 0.0
+ Etot = -15544.1775 EKtot = 3500.1052 EPtot = -19044.2827
+ BOND = 18.0549 ANGLE = 21.8337 DIHED = 25.4598
+ 1-4 NB = 14.0132 1-4 EEL = -679.0814 VDWAALS = 2784.6077
+ EELEC = -21229.1707 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59760.8593
+ Density = 0.9927
+ DV/DL = -66.9644
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 294.98 PRESS = 0.0
+ Etot = -15544.1775 EKtot = 3500.1052 EPtot = -19044.2827
+ BOND = 18.0549 ANGLE = 21.8337 DIHED = 25.4598
+ 1-4 NB = 14.0132 1-4 EEL = -679.0814 VDWAALS = 2784.6077
+ EELEC = -21229.1707 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59760.8593
+ Density = 0.9927
+ DV/DL = -66.9644
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 301.57 PRESS = 0.0
+ Etot = -15447.0364 EKtot = 3578.2637 EPtot = -19025.3001
+ BOND = 21.6933 ANGLE = 21.7508 DIHED = 21.6440
+ 1-4 NB = 13.7976 1-4 EEL = -673.4861 VDWAALS = 2685.1704
+ EELEC = -21115.8700 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60392.0241
+ Density = 0.9823
+ DV/DL = -63.1836
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 301.57 PRESS = 0.0
+ Etot = -15447.0364 EKtot = 3578.2637 EPtot = -19025.3001
+ BOND = 21.6933 ANGLE = 21.7508 DIHED = 21.6440
+ 1-4 NB = 13.7976 1-4 EEL = -673.4861 VDWAALS = 2685.1704
+ EELEC = -21115.8700 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60392.0241
+ Density = 0.9823
+ DV/DL = -63.1836
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 295.28 PRESS = 0.0
+ Etot = -15503.3883 EKtot = 3503.6384 EPtot = -19007.0267
+ BOND = 33.7096 ANGLE = 29.1765 DIHED = 14.1647
+ 1-4 NB = 14.6484 1-4 EEL = -677.5930 VDWAALS = 2810.2904
+ EELEC = -21231.4233 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60897.8528
+ Density = 0.9741
+ DV/DL = -69.5777
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 295.28 PRESS = 0.0
+ Etot = -15503.3883 EKtot = 3503.6384 EPtot = -19007.0267
+ BOND = 33.7096 ANGLE = 29.1765 DIHED = 14.1647
+ 1-4 NB = 14.6484 1-4 EEL = -677.5930 VDWAALS = 2810.2904
+ EELEC = -21231.4233 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60897.8528
+ Density = 0.9741
+ DV/DL = -69.5777
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 295.66 PRESS = 0.0
+ Etot = -15562.1184 EKtot = 3508.2153 EPtot = -19070.3337
+ BOND = 24.1212 ANGLE = 28.0318 DIHED = 24.4920
+ 1-4 NB = 16.3771 1-4 EEL = -678.0641 VDWAALS = 2832.0849
+ EELEC = -21317.3767 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.1140
+ Density = 0.9860
+ DV/DL = -66.0568
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 295.66 PRESS = 0.0
+ Etot = -15562.1184 EKtot = 3508.2153 EPtot = -19070.3337
+ BOND = 24.1212 ANGLE = 28.0318 DIHED = 24.4920
+ 1-4 NB = 16.3771 1-4 EEL = -678.0641 VDWAALS = 2832.0849
+ EELEC = -21317.3767 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.1140
+ Density = 0.9860
+ DV/DL = -66.0568
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 297.33 PRESS = 0.0
+ Etot = -15579.6763 EKtot = 3527.9277 EPtot = -19107.6041
+ BOND = 13.5071 ANGLE = 21.0375 DIHED = 25.6625
+ 1-4 NB = 13.9941 1-4 EEL = -678.4197 VDWAALS = 2809.0975
+ EELEC = -21312.4830 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60027.3781
+ Density = 0.9883
+ DV/DL = -63.8245
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 297.33 PRESS = 0.0
+ Etot = -15579.6763 EKtot = 3527.9277 EPtot = -19107.6041
+ BOND = 13.5071 ANGLE = 21.0375 DIHED = 25.6625
+ 1-4 NB = 13.9941 1-4 EEL = -678.4197 VDWAALS = 2809.0975
+ EELEC = -21312.4830 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60027.3781
+ Density = 0.9883
+ DV/DL = -63.8245
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 297.37 PRESS = 0.0
+ Etot = -15443.8003 EKtot = 3528.4221 EPtot = -18972.2225
+ BOND = 19.4618 ANGLE = 21.0713 DIHED = 14.5481
+ 1-4 NB = 16.5190 1-4 EEL = -670.9223 VDWAALS = 2798.3051
+ EELEC = -21171.2054 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60388.4956
+ Density = 0.9824
+ DV/DL = -68.1529
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 297.37 PRESS = 0.0
+ Etot = -15443.8003 EKtot = 3528.4221 EPtot = -18972.2225
+ BOND = 19.4618 ANGLE = 21.0713 DIHED = 14.5481
+ 1-4 NB = 16.5190 1-4 EEL = -670.9223 VDWAALS = 2798.3051
+ EELEC = -21171.2054 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60388.4956
+ Density = 0.9824
+ DV/DL = -68.1529
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 299.69 PRESS = 0.0
+ Etot = -15453.8876 EKtot = 3555.9741 EPtot = -19009.8617
+ BOND = 21.1621 ANGLE = 29.6558 DIHED = 23.0804
+ 1-4 NB = 14.5580 1-4 EEL = -675.0819 VDWAALS = 2783.7191
+ EELEC = -21206.9553 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60352.1694
+ Density = 0.9830
+ DV/DL = -64.3461
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 299.69 PRESS = 0.0
+ Etot = -15453.8876 EKtot = 3555.9741 EPtot = -19009.8617
+ BOND = 21.1621 ANGLE = 29.6558 DIHED = 23.0804
+ 1-4 NB = 14.5580 1-4 EEL = -675.0819 VDWAALS = 2783.7191
+ EELEC = -21206.9553 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60352.1694
+ Density = 0.9830
+ DV/DL = -64.3461
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 298.24 PRESS = 0.0
+ Etot = -15542.6694 EKtot = 3538.7869 EPtot = -19081.4562
+ BOND = 26.8740 ANGLE = 26.0045 DIHED = 26.6737
+ 1-4 NB = 14.2209 1-4 EEL = -674.8657 VDWAALS = 2757.1791
+ EELEC = -21257.5427 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.7080
+ Density = 0.9873
+ DV/DL = -60.5982
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 298.24 PRESS = 0.0
+ Etot = -15542.6691 EKtot = 3538.7871 EPtot = -19081.4562
+ BOND = 26.8740 ANGLE = 26.0045 DIHED = 26.6737
+ 1-4 NB = 14.2209 1-4 EEL = -674.8657 VDWAALS = 2757.1791
+ EELEC = -21257.5427 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.7080
+ Density = 0.9873
+ DV/DL = -60.5982
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 297.70 PRESS = 0.0
+ Etot = -15475.8063 EKtot = 3532.3398 EPtot = -19008.1462
+ BOND = 26.3749 ANGLE = 22.4689 DIHED = 30.6764
+ 1-4 NB = 15.0038 1-4 EEL = -682.5766 VDWAALS = 2798.5563
+ EELEC = -21218.6499 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60277.5656
+ Density = 0.9842
+ DV/DL = -60.4132
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 297.70 PRESS = 0.0
+ Etot = -15475.8063 EKtot = 3532.3398 EPtot = -19008.1462
+ BOND = 26.3749 ANGLE = 22.4689 DIHED = 30.6764
+ 1-4 NB = 15.0038 1-4 EEL = -682.5766 VDWAALS = 2798.5563
+ EELEC = -21218.6499 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60277.5656
+ Density = 0.9842
+ DV/DL = -60.4132
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 296.14 PRESS = 0.0
+ Etot = -15499.4401 EKtot = 3513.9023 EPtot = -19013.3424
+ BOND = 20.0997 ANGLE = 23.0499 DIHED = 24.2472
+ 1-4 NB = 17.5737 1-4 EEL = -681.7620 VDWAALS = 2651.5317
+ EELEC = -21068.0826 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.0701
+ Density = 0.9821
+ DV/DL = -68.2887
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 296.14 PRESS = 0.0
+ Etot = -15499.4401 EKtot = 3513.9023 EPtot = -19013.3424
+ BOND = 20.0997 ANGLE = 23.0499 DIHED = 24.2472
+ 1-4 NB = 17.5737 1-4 EEL = -681.7620 VDWAALS = 2651.5317
+ EELEC = -21068.0826 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.0701
+ Density = 0.9821
+ DV/DL = -68.2887
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 289.57 PRESS = 0.0
+ Etot = -15637.9343 EKtot = 3435.8687 EPtot = -19073.8029
+ BOND = 22.4105 ANGLE = 24.8837 DIHED = 16.9482
+ 1-4 NB = 13.9149 1-4 EEL = -671.7280 VDWAALS = 2804.2375
+ EELEC = -21284.4697 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60394.4733
+ Density = 0.9823
+ DV/DL = -65.3046
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 289.57 PRESS = 0.0
+ Etot = -15637.9343 EKtot = 3435.8687 EPtot = -19073.8029
+ BOND = 22.4105 ANGLE = 24.8837 DIHED = 16.9482
+ 1-4 NB = 13.9149 1-4 EEL = -671.7280 VDWAALS = 2804.2375
+ EELEC = -21284.4697 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60394.4733
+ Density = 0.9823
+ DV/DL = -65.3046
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 306.77 PRESS = 0.0
+ Etot = -15498.1802 EKtot = 3639.9402 EPtot = -19138.1204
+ BOND = 19.0352 ANGLE = 28.7128 DIHED = 23.3310
+ 1-4 NB = 15.7483 1-4 EEL = -682.4081 VDWAALS = 2776.3532
+ EELEC = -21318.8928 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59896.4584
+ Density = 0.9904
+ DV/DL = -66.9009
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 306.77 PRESS = 0.0
+ Etot = -15498.1802 EKtot = 3639.9402 EPtot = -19138.1204
+ BOND = 19.0352 ANGLE = 28.7128 DIHED = 23.3310
+ 1-4 NB = 15.7483 1-4 EEL = -682.4081 VDWAALS = 2776.3532
+ EELEC = -21318.8928 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59896.4584
+ Density = 0.9904
+ DV/DL = -66.9009
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 306.03 PRESS = 0.0
+ Etot = -15528.8819 EKtot = 3631.2639 EPtot = -19160.1458
+ BOND = 22.2549 ANGLE = 23.4864 DIHED = 24.4156
+ 1-4 NB = 16.4530 1-4 EEL = -682.1197 VDWAALS = 2852.6461
+ EELEC = -21417.2822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59896.4584
+ Density = 0.9904
+ DV/DL = -67.2339
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 306.03 PRESS = 0.0
+ Etot = -15528.8819 EKtot = 3631.2639 EPtot = -19160.1458
+ BOND = 22.2549 ANGLE = 23.4864 DIHED = 24.4156
+ 1-4 NB = 16.4530 1-4 EEL = -682.1197 VDWAALS = 2852.6461
+ EELEC = -21417.2822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59896.4584
+ Density = 0.9904
+ DV/DL = -67.2339
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 296.39 PRESS = 0.0
+ Etot = -15465.4012 EKtot = 3516.8025 EPtot = -18982.2037
+ BOND = 16.3994 ANGLE = 25.6218 DIHED = 23.2178
+ 1-4 NB = 15.1382 1-4 EEL = -683.3884 VDWAALS = 2803.5766
+ EELEC = -21182.7691 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.3149
+ Density = 0.9862
+ DV/DL = -56.4568
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 296.39 PRESS = 0.0
+ Etot = -15465.4012 EKtot = 3516.8025 EPtot = -18982.2037
+ BOND = 16.3994 ANGLE = 25.6218 DIHED = 23.2178
+ 1-4 NB = 15.1382 1-4 EEL = -683.3884 VDWAALS = 2803.5766
+ EELEC = -21182.7691 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.3149
+ Density = 0.9862
+ DV/DL = -56.4568
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 296.04 PRESS = 0.0
+ Etot = -15538.7527 EKtot = 3512.6958 EPtot = -19051.4485
+ BOND = 19.6700 ANGLE = 19.3325 DIHED = 24.1053
+ 1-4 NB = 17.6646 1-4 EEL = -680.5970 VDWAALS = 2665.3331
+ EELEC = -21116.9570 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60124.9626
+ Density = 0.9867
+ DV/DL = -68.5606
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 296.04 PRESS = 0.0
+ Etot = -15538.7524 EKtot = 3512.6960 EPtot = -19051.4485
+ BOND = 19.6700 ANGLE = 19.3325 DIHED = 24.1053
+ 1-4 NB = 17.6646 1-4 EEL = -680.5970 VDWAALS = 2665.3331
+ EELEC = -21116.9570 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60124.9626
+ Density = 0.9867
+ DV/DL = -68.5606
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 296.53 PRESS = 0.0
+ Etot = -15554.0229 EKtot = 3518.4744 EPtot = -19072.4973
+ BOND = 17.2125 ANGLE = 24.7032 DIHED = 25.9764
+ 1-4 NB = 17.5027 1-4 EEL = -682.6422 VDWAALS = 2863.3145
+ EELEC = -21338.5644 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.4307
+ Density = 0.9816
+ DV/DL = -71.0957
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 296.53 PRESS = 0.0
+ Etot = -15554.0229 EKtot = 3518.4744 EPtot = -19072.4973
+ BOND = 17.2125 ANGLE = 24.7032 DIHED = 25.9764
+ 1-4 NB = 17.5027 1-4 EEL = -682.6422 VDWAALS = 2863.3145
+ EELEC = -21338.5644 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.4307
+ Density = 0.9816
+ DV/DL = -71.0957
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 293.67 PRESS = 0.0
+ Etot = -15686.2294 EKtot = 3484.5164 EPtot = -19170.7457
+ BOND = 20.7677 ANGLE = 23.3875 DIHED = 18.3952
+ 1-4 NB = 14.0134 1-4 EEL = -672.3317 VDWAALS = 2693.1364
+ EELEC = -21268.1142 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.0098
+ Density = 0.9839
+ DV/DL = -74.0153
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 293.67 PRESS = 0.0
+ Etot = -15686.2294 EKtot = 3484.5164 EPtot = -19170.7457
+ BOND = 20.7677 ANGLE = 23.3875 DIHED = 18.3952
+ 1-4 NB = 14.0134 1-4 EEL = -672.3317 VDWAALS = 2693.1364
+ EELEC = -21268.1142 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.0098
+ Density = 0.9839
+ DV/DL = -74.0153
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 297.97 PRESS = 0.0
+ Etot = -15582.2993 EKtot = 3535.6069 EPtot = -19117.9063
+ BOND = 27.7001 ANGLE = 29.0416 DIHED = 17.2892
+ 1-4 NB = 13.9120 1-4 EEL = -680.2289 VDWAALS = 2563.6829
+ EELEC = -21089.3031 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59875.8955
+ Density = 0.9908
+ DV/DL = -69.1410
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 297.97 PRESS = 0.0
+ Etot = -15582.2993 EKtot = 3535.6069 EPtot = -19117.9063
+ BOND = 27.7001 ANGLE = 29.0416 DIHED = 17.2892
+ 1-4 NB = 13.9120 1-4 EEL = -680.2289 VDWAALS = 2563.6829
+ EELEC = -21089.3031 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59875.8955
+ Density = 0.9908
+ DV/DL = -69.1410
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 295.86 PRESS = 0.0
+ Etot = -15565.7139 EKtot = 3510.5198 EPtot = -19076.2337
+ BOND = 17.2197 ANGLE = 25.8086 DIHED = 20.6269
+ 1-4 NB = 17.1271 1-4 EEL = -683.8924 VDWAALS = 2852.5057
+ EELEC = -21325.6292 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59676.3034
+ Density = 0.9941
+ DV/DL = -69.2610
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 295.86 PRESS = 0.0
+ Etot = -15565.7139 EKtot = 3510.5198 EPtot = -19076.2337
+ BOND = 17.2197 ANGLE = 25.8086 DIHED = 20.6269
+ 1-4 NB = 17.1271 1-4 EEL = -683.8924 VDWAALS = 2852.5057
+ EELEC = -21325.6292 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59676.3034
+ Density = 0.9941
+ DV/DL = -69.2610
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 295.83 PRESS = 0.0
+ Etot = -15610.2445 EKtot = 3510.1284 EPtot = -19120.3729
+ BOND = 30.6258 ANGLE = 25.4589 DIHED = 24.3124
+ 1-4 NB = 12.8111 1-4 EEL = -679.9298 VDWAALS = 2734.7031
+ EELEC = -21268.3545 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59266.8990
+ Density = 1.0010
+ DV/DL = -68.4222
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 295.83 PRESS = 0.0
+ Etot = -15610.2445 EKtot = 3510.1284 EPtot = -19120.3729
+ BOND = 30.6258 ANGLE = 25.4589 DIHED = 24.3124
+ 1-4 NB = 12.8111 1-4 EEL = -679.9298 VDWAALS = 2734.7031
+ EELEC = -21268.3545 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59266.8990
+ Density = 1.0010
+ DV/DL = -68.4222
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 292.24 PRESS = 0.0
+ Etot = -15639.9816 EKtot = 3467.6123 EPtot = -19107.5939
+ BOND = 29.2951 ANGLE = 19.1352 DIHED = 27.1782
+ 1-4 NB = 14.4664 1-4 EEL = -673.2600 VDWAALS = 2767.9347
+ EELEC = -21292.3435 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60122.5231
+ Density = 0.9867
+ DV/DL = -61.7564
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 292.24 PRESS = 0.0
+ Etot = -15639.9816 EKtot = 3467.6123 EPtot = -19107.5939
+ BOND = 29.2951 ANGLE = 19.1352 DIHED = 27.1782
+ 1-4 NB = 14.4664 1-4 EEL = -673.2600 VDWAALS = 2767.9347
+ EELEC = -21292.3435 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60122.5231
+ Density = 0.9867
+ DV/DL = -61.7564
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 299.21 PRESS = 0.0
+ Etot = -15567.7992 EKtot = 3550.3013 EPtot = -19118.1005
+ BOND = 20.4838 ANGLE = 26.5669 DIHED = 24.2103
+ 1-4 NB = 15.6430 1-4 EEL = -667.9239 VDWAALS = 2704.8927
+ EELEC = -21241.9731 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.9902
+ Density = 0.9892
+ DV/DL = -65.4453
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 299.21 PRESS = 0.0
+ Etot = -15567.7992 EKtot = 3550.3013 EPtot = -19118.1005
+ BOND = 20.4838 ANGLE = 26.5669 DIHED = 24.2103
+ 1-4 NB = 15.6430 1-4 EEL = -667.9239 VDWAALS = 2704.8927
+ EELEC = -21241.9731 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.9902
+ Density = 0.9892
+ DV/DL = -65.4453
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 297.42 PRESS = 0.0
+ Etot = -15388.8717 EKtot = 3529.0908 EPtot = -18917.9625
+ BOND = 26.7021 ANGLE = 24.3475 DIHED = 22.1382
+ 1-4 NB = 16.5047 1-4 EEL = -675.1314 VDWAALS = 2708.7861
+ EELEC = -21041.3097 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59615.3522
+ Density = 0.9951
+ DV/DL = -66.2671
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 297.42 PRESS = 0.0
+ Etot = -15388.8717 EKtot = 3529.0908 EPtot = -18917.9625
+ BOND = 26.7021 ANGLE = 24.3475 DIHED = 22.1382
+ 1-4 NB = 16.5047 1-4 EEL = -675.1314 VDWAALS = 2708.7861
+ EELEC = -21041.3097 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59615.3522
+ Density = 0.9951
+ DV/DL = -66.2671
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 298.32 PRESS = 0.0
+ Etot = -15477.5157 EKtot = 3539.7742 EPtot = -19017.2898
+ BOND = 14.5732 ANGLE = 18.2161 DIHED = 21.3517
+ 1-4 NB = 16.4039 1-4 EEL = -680.3948 VDWAALS = 2791.4100
+ EELEC = -21198.8499 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60075.2213
+ Density = 0.9875
+ DV/DL = -68.1622
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 298.32 PRESS = 0.0
+ Etot = -15477.5157 EKtot = 3539.7742 EPtot = -19017.2898
+ BOND = 14.5732 ANGLE = 18.2161 DIHED = 21.3517
+ 1-4 NB = 16.4039 1-4 EEL = -680.3948 VDWAALS = 2791.4100
+ EELEC = -21198.8499 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60075.2213
+ Density = 0.9875
+ DV/DL = -68.1622
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 298.57 PRESS = 0.0
+ Etot = -15572.0397 EKtot = 3542.6514 EPtot = -19114.6911
+ BOND = 16.6771 ANGLE = 24.9800 DIHED = 21.9293
+ 1-4 NB = 13.0319 1-4 EEL = -676.9566 VDWAALS = 2677.6556
+ EELEC = -21192.0085 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.3273
+ Density = 0.9813
+ DV/DL = -61.4525
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 298.57 PRESS = 0.0
+ Etot = -15572.0397 EKtot = 3542.6514 EPtot = -19114.6911
+ BOND = 16.6771 ANGLE = 24.9800 DIHED = 21.9293
+ 1-4 NB = 13.0319 1-4 EEL = -676.9566 VDWAALS = 2677.6556
+ EELEC = -21192.0085 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60455.3273
+ Density = 0.9813
+ DV/DL = -61.4525
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 287.57 PRESS = 0.0
+ Etot = -15669.2202 EKtot = 3412.1699 EPtot = -19081.3902
+ BOND = 16.7536 ANGLE = 23.1493 DIHED = 20.1280
+ 1-4 NB = 16.7444 1-4 EEL = -677.7251 VDWAALS = 2796.0211
+ EELEC = -21276.4615 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.5609
+ Density = 0.9928
+ DV/DL = -65.9581
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 287.57 PRESS = 0.0
+ Etot = -15669.2202 EKtot = 3412.1699 EPtot = -19081.3902
+ BOND = 16.7536 ANGLE = 23.1493 DIHED = 20.1280
+ 1-4 NB = 16.7444 1-4 EEL = -677.7251 VDWAALS = 2796.0211
+ EELEC = -21276.4615 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.5609
+ Density = 0.9928
+ DV/DL = -65.9581
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 298.58 PRESS = 0.0
+ Etot = -15616.7433 EKtot = 3542.7961 EPtot = -19159.5395
+ BOND = 28.6985 ANGLE = 28.1983 DIHED = 21.1504
+ 1-4 NB = 17.9436 1-4 EEL = -679.9609 VDWAALS = 2738.2313
+ EELEC = -21313.8007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59772.7506
+ Density = 0.9925
+ DV/DL = -65.7465
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 298.58 PRESS = 0.0
+ Etot = -15616.7433 EKtot = 3542.7961 EPtot = -19159.5395
+ BOND = 28.6985 ANGLE = 28.1983 DIHED = 21.1504
+ 1-4 NB = 17.9436 1-4 EEL = -679.9609 VDWAALS = 2738.2313
+ EELEC = -21313.8007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59772.7506
+ Density = 0.9925
+ DV/DL = -65.7465
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 295.82 PRESS = 0.0
+ Etot = -15509.5145 EKtot = 3510.0552 EPtot = -19019.5697
+ BOND = 15.6471 ANGLE = 27.3885 DIHED = 19.0199
+ 1-4 NB = 17.6268 1-4 EEL = -688.1703 VDWAALS = 2867.9681
+ EELEC = -21279.0498 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.2841
+ Density = 0.9889
+ DV/DL = -73.6128
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 295.82 PRESS = 0.0
+ Etot = -15509.5145 EKtot = 3510.0552 EPtot = -19019.5697
+ BOND = 15.6471 ANGLE = 27.3885 DIHED = 19.0199
+ 1-4 NB = 17.6268 1-4 EEL = -688.1703 VDWAALS = 2867.9681
+ EELEC = -21279.0498 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59988.2841
+ Density = 0.9889
+ DV/DL = -73.6128
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 298.27 PRESS = 0.0
+ Etot = -15465.0884 EKtot = 3539.1235 EPtot = -19004.2119
+ BOND = 16.3806 ANGLE = 28.1886 DIHED = 34.9749
+ 1-4 NB = 17.0431 1-4 EEL = -685.6697 VDWAALS = 2861.4916
+ EELEC = -21276.6210 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60543.7669
+ Density = 0.9798
+ DV/DL = -64.3496
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 298.27 PRESS = 0.0
+ Etot = -15465.0884 EKtot = 3539.1235 EPtot = -19004.2119
+ BOND = 16.3806 ANGLE = 28.1886 DIHED = 34.9749
+ 1-4 NB = 17.0431 1-4 EEL = -685.6697 VDWAALS = 2861.4916
+ EELEC = -21276.6210 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60543.7669
+ Density = 0.9798
+ DV/DL = -64.3496
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 297.77 PRESS = 0.0
+ Etot = -15453.3743 EKtot = 3533.2380 EPtot = -18986.6123
+ BOND = 28.0057 ANGLE = 28.6670 DIHED = 25.4264
+ 1-4 NB = 16.5475 1-4 EEL = -683.0043 VDWAALS = 2715.6007
+ EELEC = -21117.8552 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60749.6019
+ Density = 0.9765
+ DV/DL = -69.7681
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 297.77 PRESS = 0.0
+ Etot = -15453.3743 EKtot = 3533.2380 EPtot = -18986.6123
+ BOND = 28.0057 ANGLE = 28.6670 DIHED = 25.4264
+ 1-4 NB = 16.5475 1-4 EEL = -683.0043 VDWAALS = 2715.6007
+ EELEC = -21117.8552 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60749.6019
+ Density = 0.9765
+ DV/DL = -69.7681
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 304.25 PRESS = 0.0
+ Etot = -15388.4147 EKtot = 3610.0598 EPtot = -18998.4745
+ BOND = 19.1445 ANGLE = 26.5679 DIHED = 24.2347
+ 1-4 NB = 12.9409 1-4 EEL = -683.0419 VDWAALS = 2732.0179
+ EELEC = -21130.3385 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61322.1430
+ Density = 0.9674
+ DV/DL = -63.9331
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 304.25 PRESS = 0.0
+ Etot = -15388.4147 EKtot = 3610.0598 EPtot = -18998.4745
+ BOND = 19.1445 ANGLE = 26.5679 DIHED = 24.2347
+ 1-4 NB = 12.9409 1-4 EEL = -683.0419 VDWAALS = 2732.0179
+ EELEC = -21130.3385 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 61322.1430
+ Density = 0.9674
+ DV/DL = -63.9331
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 295.51 PRESS = 0.0
+ Etot = -15338.4070 EKtot = 3506.3911 EPtot = -18844.7982
+ BOND = 20.1249 ANGLE = 32.5039 DIHED = 25.0714
+ 1-4 NB = 13.1604 1-4 EEL = -675.6284 VDWAALS = 2744.9207
+ EELEC = -21004.9512 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60643.8631
+ Density = 0.9782
+ DV/DL = -63.5559
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 295.51 PRESS = 0.0
+ Etot = -15338.4070 EKtot = 3506.3911 EPtot = -18844.7982
+ BOND = 20.1249 ANGLE = 32.5039 DIHED = 25.0714
+ 1-4 NB = 13.1604 1-4 EEL = -675.6284 VDWAALS = 2744.9207
+ EELEC = -21004.9512 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60643.8631
+ Density = 0.9782
+ DV/DL = -63.5559
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 297.48 PRESS = 0.0
+ Etot = -15450.0143 EKtot = 3529.7549 EPtot = -18979.7692
+ BOND = 27.5343 ANGLE = 27.3221 DIHED = 24.2756
+ 1-4 NB = 14.7350 1-4 EEL = -673.8883 VDWAALS = 2620.5580
+ EELEC = -21020.3060 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60605.3891
+ Density = 0.9788
+ DV/DL = -57.4179
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 297.48 PRESS = 0.0
+ Etot = -15450.0143 EKtot = 3529.7549 EPtot = -18979.7692
+ BOND = 27.5343 ANGLE = 27.3221 DIHED = 24.2756
+ 1-4 NB = 14.7350 1-4 EEL = -673.8883 VDWAALS = 2620.5580
+ EELEC = -21020.3060 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60605.3891
+ Density = 0.9788
+ DV/DL = -57.4179
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 298.60 PRESS = 0.0
+ Etot = -15361.6797 EKtot = 3542.9961 EPtot = -18904.6758
+ BOND = 22.0880 ANGLE = 19.8872 DIHED = 19.8678
+ 1-4 NB = 16.2044 1-4 EEL = -669.2014 VDWAALS = 2700.5094
+ EELEC = -21014.0311 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60358.7821
+ Density = 0.9828
+ DV/DL = -69.6575
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 298.60 PRESS = 0.0
+ Etot = -15361.6797 EKtot = 3542.9961 EPtot = -18904.6758
+ BOND = 22.0880 ANGLE = 19.8872 DIHED = 19.8678
+ 1-4 NB = 16.2044 1-4 EEL = -669.2014 VDWAALS = 2700.5094
+ EELEC = -21014.0311 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60358.7821
+ Density = 0.9828
+ DV/DL = -69.6575
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 294.28 PRESS = 0.0
+ Etot = -15555.8640 EKtot = 3491.8193 EPtot = -19047.6833
+ BOND = 19.9719 ANGLE = 19.9745 DIHED = 24.4318
+ 1-4 NB = 16.0878 1-4 EEL = -682.0036 VDWAALS = 2737.2355
+ EELEC = -21183.3812 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60045.5939
+ Density = 0.9880
+ DV/DL = -65.8085
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 294.28 PRESS = 0.0
+ Etot = -15555.8640 EKtot = 3491.8193 EPtot = -19047.6833
+ BOND = 19.9719 ANGLE = 19.9745 DIHED = 24.4318
+ 1-4 NB = 16.0878 1-4 EEL = -682.0036 VDWAALS = 2737.2355
+ EELEC = -21183.3812 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60045.5939
+ Density = 0.9880
+ DV/DL = -65.8085
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 299.24 PRESS = 0.0
+ Etot = -15471.4346 EKtot = 3550.6804 EPtot = -19022.1151
+ BOND = 18.7145 ANGLE = 26.5793 DIHED = 18.8545
+ 1-4 NB = 14.7816 1-4 EEL = -689.1750 VDWAALS = 2695.7940
+ EELEC = -21107.6640 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60049.4992
+ Density = 0.9879
+ DV/DL = -64.9531
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 299.24 PRESS = 0.0
+ Etot = -15471.4346 EKtot = 3550.6804 EPtot = -19022.1151
+ BOND = 18.7145 ANGLE = 26.5793 DIHED = 18.8545
+ 1-4 NB = 14.7816 1-4 EEL = -689.1750 VDWAALS = 2695.7940
+ EELEC = -21107.6640 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60049.4992
+ Density = 0.9879
+ DV/DL = -64.9531
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 296.31 PRESS = 0.0
+ Etot = -15554.0167 EKtot = 3515.8564 EPtot = -19069.8731
+ BOND = 23.2629 ANGLE = 28.4647 DIHED = 20.1837
+ 1-4 NB = 17.8345 1-4 EEL = -680.9110 VDWAALS = 2716.5428
+ EELEC = -21195.2507 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.0663
+ Density = 0.9867
+ DV/DL = -58.4724
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 296.31 PRESS = 0.0
+ Etot = -15554.0167 EKtot = 3515.8564 EPtot = -19069.8731
+ BOND = 23.2629 ANGLE = 28.4647 DIHED = 20.1837
+ 1-4 NB = 17.8345 1-4 EEL = -680.9110 VDWAALS = 2716.5428
+ EELEC = -21195.2507 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.0663
+ Density = 0.9867
+ DV/DL = -58.4724
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 302.89 PRESS = 0.0
+ Etot = -15395.4034 EKtot = 3593.9690 EPtot = -18989.3723
+ BOND = 16.2157 ANGLE = 17.5997 DIHED = 22.6925
+ 1-4 NB = 14.4342 1-4 EEL = -678.7070 VDWAALS = 2743.1178
+ EELEC = -21124.7253 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60757.1642
+ Density = 0.9764
+ DV/DL = -62.5009
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 302.89 PRESS = 0.0
+ Etot = -15395.4034 EKtot = 3593.9690 EPtot = -18989.3723
+ BOND = 16.2157 ANGLE = 17.5997 DIHED = 22.6925
+ 1-4 NB = 14.4342 1-4 EEL = -678.7070 VDWAALS = 2743.1178
+ EELEC = -21124.7253 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60757.1642
+ Density = 0.9764
+ DV/DL = -62.5009
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 307.32 PRESS = 0.0
+ Etot = -15381.8132 EKtot = 3646.4636 EPtot = -19028.2769
+ BOND = 24.4953 ANGLE = 21.3887 DIHED = 20.9291
+ 1-4 NB = 15.6494 1-4 EEL = -668.3180 VDWAALS = 2782.9757
+ EELEC = -21225.3970 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59857.0345
+ Density = 0.9911
+ DV/DL = -64.0866
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 307.32 PRESS = 0.0
+ Etot = -15381.8132 EKtot = 3646.4636 EPtot = -19028.2769
+ BOND = 24.4953 ANGLE = 21.3887 DIHED = 20.9291
+ 1-4 NB = 15.6494 1-4 EEL = -668.3180 VDWAALS = 2782.9757
+ EELEC = -21225.3970 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59857.0345
+ Density = 0.9911
+ DV/DL = -64.0866
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 301.51 PRESS = 0.0
+ Etot = -15443.6186 EKtot = 3577.5933 EPtot = -19021.2119
+ BOND = 22.5481 ANGLE = 17.9947 DIHED = 19.2741
+ 1-4 NB = 15.4480 1-4 EEL = -680.7876 VDWAALS = 2771.2477
+ EELEC = -21186.9368 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.8259
+ Density = 0.9888
+ DV/DL = -63.4232
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 301.51 PRESS = 0.0
+ Etot = -15443.6186 EKtot = 3577.5933 EPtot = -19021.2119
+ BOND = 22.5481 ANGLE = 17.9947 DIHED = 19.2741
+ 1-4 NB = 15.4480 1-4 EEL = -680.7876 VDWAALS = 2771.2477
+ EELEC = -21186.9368 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59995.8259
+ Density = 0.9888
+ DV/DL = -63.4232
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 296.24 PRESS = 0.0
+ Etot = -15558.4973 EKtot = 3514.9951 EPtot = -19073.4924
+ BOND = 15.9194 ANGLE = 26.4459 DIHED = 19.7276
+ 1-4 NB = 17.0307 1-4 EEL = -681.0027 VDWAALS = 2755.1856
+ EELEC = -21226.7989 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.1091
+ Density = 0.9921
+ DV/DL = -62.4225
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 296.24 PRESS = 0.0
+ Etot = -15558.4973 EKtot = 3514.9951 EPtot = -19073.4924
+ BOND = 15.9194 ANGLE = 26.4459 DIHED = 19.7276
+ 1-4 NB = 17.0307 1-4 EEL = -681.0027 VDWAALS = 2755.1856
+ EELEC = -21226.7989 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59797.1091
+ Density = 0.9921
+ DV/DL = -62.4225
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 294.52 PRESS = 0.0
+ Etot = -15547.7049 EKtot = 3494.6257 EPtot = -19042.3307
+ BOND = 28.4605 ANGLE = 24.0944 DIHED = 17.1780
+ 1-4 NB = 17.0622 1-4 EEL = -679.8633 VDWAALS = 2815.4453
+ EELEC = -21264.7078 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59835.7153
+ Density = 0.9914
+ DV/DL = -63.9407
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 294.52 PRESS = 0.0
+ Etot = -15547.7049 EKtot = 3494.6257 EPtot = -19042.3307
+ BOND = 28.4605 ANGLE = 24.0944 DIHED = 17.1780
+ 1-4 NB = 17.0622 1-4 EEL = -679.8633 VDWAALS = 2815.4453
+ EELEC = -21264.7078 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59835.7153
+ Density = 0.9914
+ DV/DL = -63.9407
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 297.89 PRESS = 0.0
+ Etot = -15464.5311 EKtot = 3534.6309 EPtot = -18999.1620
+ BOND = 15.7118 ANGLE = 22.2953 DIHED = 23.3733
+ 1-4 NB = 14.4693 1-4 EEL = -678.0406 VDWAALS = 2776.8054
+ EELEC = -21173.7766 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59906.8307
+ Density = 0.9903
+ DV/DL = -74.8460
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 297.89 PRESS = 0.0
+ Etot = -15464.5311 EKtot = 3534.6309 EPtot = -18999.1620
+ BOND = 15.7118 ANGLE = 22.2953 DIHED = 23.3733
+ 1-4 NB = 14.4693 1-4 EEL = -678.0406 VDWAALS = 2776.8054
+ EELEC = -21173.7766 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59906.8307
+ Density = 0.9903
+ DV/DL = -74.8460
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 296.74 PRESS = 0.0
+ Etot = -15557.2136 EKtot = 3521.0186 EPtot = -19078.2322
+ BOND = 18.6159 ANGLE = 23.3996 DIHED = 15.6984
+ 1-4 NB = 16.4595 1-4 EEL = -686.4115 VDWAALS = 2803.3946
+ EELEC = -21269.3887 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59700.7932
+ Density = 0.9937
+ DV/DL = -70.1319
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 296.74 PRESS = 0.0
+ Etot = -15557.2136 EKtot = 3521.0186 EPtot = -19078.2322
+ BOND = 18.6159 ANGLE = 23.3996 DIHED = 15.6984
+ 1-4 NB = 16.4595 1-4 EEL = -686.4115 VDWAALS = 2803.3946
+ EELEC = -21269.3887 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59700.7932
+ Density = 0.9937
+ DV/DL = -70.1319
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 294.00 PRESS = 0.0
+ Etot = -15566.0018 EKtot = 3488.4336 EPtot = -19054.4354
+ BOND = 24.3891 ANGLE = 22.6208 DIHED = 30.5502
+ 1-4 NB = 13.4993 1-4 EEL = -686.3433 VDWAALS = 2837.0789
+ EELEC = -21296.2305 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59664.8907
+ Density = 0.9943
+ DV/DL = -66.2671
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 294.00 PRESS = 0.0
+ Etot = -15566.0018 EKtot = 3488.4336 EPtot = -19054.4354
+ BOND = 24.3891 ANGLE = 22.6208 DIHED = 30.5502
+ 1-4 NB = 13.4993 1-4 EEL = -686.3433 VDWAALS = 2837.0789
+ EELEC = -21296.2305 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59664.8907
+ Density = 0.9943
+ DV/DL = -66.2671
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.68 PRESS = 0.0
+ Etot = -15513.0992 EKtot = 3532.1132 EPtot = -19045.2123
+ BOND = 21.9544 ANGLE = 24.4230 DIHED = 22.4714
+ 1-4 NB = 15.6124 1-4 EEL = -679.2514 VDWAALS = 2773.7695
+ EELEC = -21224.1916 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60121.4450
+ Density = 0.9868
+ DV/DL = -65.7843
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.87 PRESS = 0.0
+ Etot = 84.8295 EKtot = 45.9371 EPtot = 70.3202
+ BOND = 4.2113 ANGLE = 3.9678 DIHED = 3.5037
+ 1-4 NB = 1.4542 1-4 EEL = 4.5201 VDWAALS = 71.1242
+ EELEC = 115.0643 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 352.8943
+ Density = 0.0058
+ DV/DL = 4.2732
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.68 PRESS = 0.0
+ Etot = -15513.0992 EKtot = 3532.1132 EPtot = -19045.2123
+ BOND = 21.9544 ANGLE = 24.4230 DIHED = 22.4714
+ 1-4 NB = 15.6124 1-4 EEL = -679.2514 VDWAALS = 2773.7695
+ EELEC = -21224.1916 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60121.4450
+ Density = 0.9868
+ DV/DL = -65.7843
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.87 PRESS = 0.0
+ Etot = 84.8295 EKtot = 45.9371 EPtot = 70.3202
+ BOND = 4.2113 ANGLE = 3.9678 DIHED = 3.5037
+ 1-4 NB = 1.4542 1-4 EEL = 4.5201 VDWAALS = 71.1242
+ EELEC = 115.0643 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 352.8943
+ Density = 0.0058
+ DV/DL = 4.2732
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.87 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -65.1261
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -65.1261
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 297.55 PRESS = 0.0
+ Etot = -15509.4168 EKtot = 3530.6248 EPtot = -19040.0416
+ BOND = 19.2159 ANGLE = 20.6263 DIHED = 26.4944
+ 1-4 NB = 16.2818 1-4 EEL = -684.3291 VDWAALS = 2788.6797
+ EELEC = -21227.0105 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59841.0508
+ Density = 0.9913
+ DV/DL = -67.7597
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 297.55 PRESS = 0.0
+ Etot = -15509.4168 EKtot = 3530.6248 EPtot = -19040.0416
+ BOND = 19.2159 ANGLE = 20.6263 DIHED = 26.4944
+ 1-4 NB = 16.2818 1-4 EEL = -684.3291 VDWAALS = 2788.6797
+ EELEC = -21227.0105 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59841.0508
+ Density = 0.9913
+ DV/DL = -67.7597
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 297.99 PRESS = 0.0
+ Etot = -15613.3370 EKtot = 3535.7869 EPtot = -19149.1238
+ BOND = 19.8533 ANGLE = 22.9621 DIHED = 19.9754
+ 1-4 NB = 17.5766 1-4 EEL = -684.6898 VDWAALS = 2897.9365
+ EELEC = -21442.7379 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.3500
+ Density = 0.9884
+ DV/DL = -56.5469
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 297.99 PRESS = 0.0
+ Etot = -15613.3370 EKtot = 3535.7869 EPtot = -19149.1238
+ BOND = 19.8533 ANGLE = 22.9621 DIHED = 19.9754
+ 1-4 NB = 17.5766 1-4 EEL = -684.6898 VDWAALS = 2897.9365
+ EELEC = -21442.7379 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60017.3500
+ Density = 0.9884
+ DV/DL = -56.5469
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 298.68 PRESS = 0.0
+ Etot = -15445.8748 EKtot = 3544.0146 EPtot = -18989.8894
+ BOND = 18.9268 ANGLE = 33.5251 DIHED = 25.3507
+ 1-4 NB = 13.7221 1-4 EEL = -675.6499 VDWAALS = 2749.2686
+ EELEC = -21155.0329 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.7014
+ Density = 0.9857
+ DV/DL = -58.1088
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 298.68 PRESS = 0.0
+ Etot = -15445.8748 EKtot = 3544.0146 EPtot = -18989.8894
+ BOND = 18.9268 ANGLE = 33.5251 DIHED = 25.3507
+ 1-4 NB = 13.7221 1-4 EEL = -675.6499 VDWAALS = 2749.2686
+ EELEC = -21155.0329 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60184.7014
+ Density = 0.9857
+ DV/DL = -58.1088
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 298.80 PRESS = 0.0
+ Etot = -15506.5758 EKtot = 3545.4617 EPtot = -19052.0374
+ BOND = 23.6563 ANGLE = 22.6292 DIHED = 22.9631
+ 1-4 NB = 16.9536 1-4 EEL = -677.7444 VDWAALS = 2863.0502
+ EELEC = -21323.5454 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60751.6246
+ Density = 0.9765
+ DV/DL = -70.0983
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 298.80 PRESS = 0.0
+ Etot = -15506.5758 EKtot = 3545.4617 EPtot = -19052.0374
+ BOND = 23.6563 ANGLE = 22.6292 DIHED = 22.9631
+ 1-4 NB = 16.9536 1-4 EEL = -677.7444 VDWAALS = 2863.0502
+ EELEC = -21323.5454 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60751.6246
+ Density = 0.9765
+ DV/DL = -70.0983
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 291.66 PRESS = 0.0
+ Etot = -15639.3171 EKtot = 3460.7251 EPtot = -19100.0422
+ BOND = 20.2686 ANGLE = 23.3628 DIHED = 23.6533
+ 1-4 NB = 16.0129 1-4 EEL = -681.1445 VDWAALS = 2765.5028
+ EELEC = -21267.6980 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.9905
+ Density = 0.9848
+ DV/DL = -66.8516
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 291.66 PRESS = 0.0
+ Etot = -15639.3171 EKtot = 3460.7251 EPtot = -19100.0422
+ BOND = 20.2686 ANGLE = 23.3628 DIHED = 23.6533
+ 1-4 NB = 16.0129 1-4 EEL = -681.1445 VDWAALS = 2765.5028
+ EELEC = -21267.6980 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.9905
+ Density = 0.9848
+ DV/DL = -66.8516
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 296.80 PRESS = 0.0
+ Etot = -15660.3435 EKtot = 3521.6670 EPtot = -19182.0105
+ BOND = 24.9597 ANGLE = 19.1414 DIHED = 28.0309
+ 1-4 NB = 16.9514 1-4 EEL = -683.5843 VDWAALS = 2804.3404
+ EELEC = -21391.8501 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.6816
+ Density = 0.9876
+ DV/DL = -68.7462
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 296.80 PRESS = 0.0
+ Etot = -15660.3435 EKtot = 3521.6670 EPtot = -19182.0105
+ BOND = 24.9597 ANGLE = 19.1414 DIHED = 28.0309
+ 1-4 NB = 16.9514 1-4 EEL = -683.5843 VDWAALS = 2804.3404
+ EELEC = -21391.8501 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60065.6816
+ Density = 0.9876
+ DV/DL = -68.7462
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 293.91 PRESS = 0.0
+ Etot = -15573.6142 EKtot = 3487.3560 EPtot = -19060.9702
+ BOND = 27.2460 ANGLE = 31.2293 DIHED = 18.1662
+ 1-4 NB = 15.8339 1-4 EEL = -677.5050 VDWAALS = 2802.8497
+ EELEC = -21278.7904 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.3547
+ Density = 0.9852
+ DV/DL = -62.2663
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 293.91 PRESS = 0.0
+ Etot = -15573.6142 EKtot = 3487.3560 EPtot = -19060.9702
+ BOND = 27.2460 ANGLE = 31.2293 DIHED = 18.1662
+ 1-4 NB = 15.8339 1-4 EEL = -677.5050 VDWAALS = 2802.8497
+ EELEC = -21278.7904 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.3547
+ Density = 0.9852
+ DV/DL = -62.2663
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 297.33 PRESS = 0.0
+ Etot = -15542.5173 EKtot = 3527.9836 EPtot = -19070.5010
+ BOND = 23.1654 ANGLE = 24.1658 DIHED = 19.3565
+ 1-4 NB = 19.8124 1-4 EEL = -684.1192 VDWAALS = 2757.8603
+ EELEC = -21230.7422 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.7013
+ Density = 0.9926
+ DV/DL = -65.4469
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 297.33 PRESS = 0.0
+ Etot = -15542.5173 EKtot = 3527.9836 EPtot = -19070.5010
+ BOND = 23.1654 ANGLE = 24.1658 DIHED = 19.3565
+ 1-4 NB = 19.8124 1-4 EEL = -684.1192 VDWAALS = 2757.8603
+ EELEC = -21230.7422 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59765.7013
+ Density = 0.9926
+ DV/DL = -65.4469
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 299.21 PRESS = 0.0
+ Etot = -15517.2204 EKtot = 3550.2749 EPtot = -19067.4953
+ BOND = 24.3458 ANGLE = 22.6829 DIHED = 18.3257
+ 1-4 NB = 15.7691 1-4 EEL = -672.9282 VDWAALS = 2780.0261
+ EELEC = -21255.7166 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59776.5807
+ Density = 0.9924
+ DV/DL = -71.5205
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 299.21 PRESS = 0.0
+ Etot = -15517.2204 EKtot = 3550.2749 EPtot = -19067.4953
+ BOND = 24.3458 ANGLE = 22.6829 DIHED = 18.3257
+ 1-4 NB = 15.7691 1-4 EEL = -672.9282 VDWAALS = 2780.0261
+ EELEC = -21255.7166 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59776.5807
+ Density = 0.9924
+ DV/DL = -71.5205
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 290.92 PRESS = 0.0
+ Etot = -15631.1673 EKtot = 3451.9675 EPtot = -19083.1349
+ BOND = 20.2252 ANGLE = 25.4315 DIHED = 19.8567
+ 1-4 NB = 15.4153 1-4 EEL = -678.6720 VDWAALS = 2855.4531
+ EELEC = -21340.8447 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59333.5712
+ Density = 0.9998
+ DV/DL = -65.7724
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 290.92 PRESS = 0.0
+ Etot = -15631.1673 EKtot = 3451.9675 EPtot = -19083.1349
+ BOND = 20.2252 ANGLE = 25.4315 DIHED = 19.8567
+ 1-4 NB = 15.4153 1-4 EEL = -678.6720 VDWAALS = 2855.4531
+ EELEC = -21340.8447 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59333.5712
+ Density = 0.9998
+ DV/DL = -65.7724
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 299.37 PRESS = 0.0
+ Etot = -15471.5346 EKtot = 3552.1799 EPtot = -19023.7145
+ BOND = 24.2191 ANGLE = 24.2055 DIHED = 22.7323
+ 1-4 NB = 17.2303 1-4 EEL = -675.4188 VDWAALS = 2771.8477
+ EELEC = -21208.5306 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.5974
+ Density = 0.9887
+ DV/DL = -65.2559
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 299.37 PRESS = 0.0
+ Etot = -15471.5346 EKtot = 3552.1799 EPtot = -19023.7145
+ BOND = 24.2191 ANGLE = 24.2055 DIHED = 22.7323
+ 1-4 NB = 17.2303 1-4 EEL = -675.4188 VDWAALS = 2771.8477
+ EELEC = -21208.5306 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.5974
+ Density = 0.9887
+ DV/DL = -65.2559
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 298.78 PRESS = 0.0
+ Etot = -15581.9746 EKtot = 3545.1775 EPtot = -19127.1520
+ BOND = 16.6374 ANGLE = 19.2532 DIHED = 20.4715
+ 1-4 NB = 16.0106 1-4 EEL = -676.6954 VDWAALS = 2829.6974
+ EELEC = -21352.5268 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59948.3214
+ Density = 0.9896
+ DV/DL = -71.8839
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 298.78 PRESS = 0.0
+ Etot = -15581.9746 EKtot = 3545.1775 EPtot = -19127.1520
+ BOND = 16.6374 ANGLE = 19.2532 DIHED = 20.4715
+ 1-4 NB = 16.0106 1-4 EEL = -676.6954 VDWAALS = 2829.6974
+ EELEC = -21352.5268 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59948.3214
+ Density = 0.9896
+ DV/DL = -71.8839
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 298.33 PRESS = 0.0
+ Etot = -15461.4464 EKtot = 3539.8784 EPtot = -19001.3248
+ BOND = 25.6432 ANGLE = 27.7920 DIHED = 14.5241
+ 1-4 NB = 18.2307 1-4 EEL = -684.5035 VDWAALS = 2735.2081
+ EELEC = -21138.2194 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.1707
+ Density = 0.9794
+ DV/DL = -64.5181
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 298.33 PRESS = 0.0
+ Etot = -15461.4464 EKtot = 3539.8784 EPtot = -19001.3248
+ BOND = 25.6432 ANGLE = 27.7920 DIHED = 14.5241
+ 1-4 NB = 18.2307 1-4 EEL = -684.5035 VDWAALS = 2735.2081
+ EELEC = -21138.2194 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60573.1707
+ Density = 0.9794
+ DV/DL = -64.5181
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 297.13 PRESS = 0.0
+ Etot = -15647.9066 EKtot = 3525.5640 EPtot = -19173.4706
+ BOND = 24.6834 ANGLE = 25.2731 DIHED = 19.9882
+ 1-4 NB = 15.7147 1-4 EEL = -684.2549 VDWAALS = 2795.9508
+ EELEC = -21370.8258 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60414.8469
+ Density = 0.9819
+ DV/DL = -66.9468
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 297.13 PRESS = 0.0
+ Etot = -15647.9066 EKtot = 3525.5640 EPtot = -19173.4706
+ BOND = 24.6834 ANGLE = 25.2731 DIHED = 19.9882
+ 1-4 NB = 15.7147 1-4 EEL = -684.2549 VDWAALS = 2795.9508
+ EELEC = -21370.8258 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60414.8469
+ Density = 0.9819
+ DV/DL = -66.9468
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 299.05 PRESS = 0.0
+ Etot = -15477.0488 EKtot = 3548.3491 EPtot = -19025.3979
+ BOND = 24.2203 ANGLE = 25.7835 DIHED = 18.4803
+ 1-4 NB = 17.3481 1-4 EEL = -683.2515 VDWAALS = 2819.7953
+ EELEC = -21247.7738 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59932.6211
+ Density = 0.9898
+ DV/DL = -66.6151
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 299.05 PRESS = 0.0
+ Etot = -15477.0488 EKtot = 3548.3491 EPtot = -19025.3979
+ BOND = 24.2203 ANGLE = 25.7835 DIHED = 18.4803
+ 1-4 NB = 17.3481 1-4 EEL = -683.2515 VDWAALS = 2819.7953
+ EELEC = -21247.7738 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59932.6211
+ Density = 0.9898
+ DV/DL = -66.6151
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 291.84 PRESS = 0.0
+ Etot = -15676.4376 EKtot = 3462.8401 EPtot = -19139.2777
+ BOND = 27.4730 ANGLE = 23.5840 DIHED = 25.6146
+ 1-4 NB = 15.3809 1-4 EEL = -675.5625 VDWAALS = 2888.7366
+ EELEC = -21444.5043 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59195.1587
+ Density = 1.0022
+ DV/DL = -70.1235
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 291.84 PRESS = 0.0
+ Etot = -15676.4376 EKtot = 3462.8401 EPtot = -19139.2777
+ BOND = 27.4730 ANGLE = 23.5840 DIHED = 25.6146
+ 1-4 NB = 15.3809 1-4 EEL = -675.5625 VDWAALS = 2888.7366
+ EELEC = -21444.5043 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59195.1587
+ Density = 1.0022
+ DV/DL = -70.1235
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 302.76 PRESS = 0.0
+ Etot = -15522.9545 EKtot = 3592.4426 EPtot = -19115.3971
+ BOND = 30.0101 ANGLE = 26.2353 DIHED = 22.4688
+ 1-4 NB = 15.9082 1-4 EEL = -679.1568 VDWAALS = 2778.5400
+ EELEC = -21309.4026 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.9274
+ Density = 0.9878
+ DV/DL = -65.5164
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 302.76 PRESS = 0.0
+ Etot = -15522.9545 EKtot = 3592.4426 EPtot = -19115.3971
+ BOND = 30.0101 ANGLE = 26.2353 DIHED = 22.4688
+ 1-4 NB = 15.9082 1-4 EEL = -679.1568 VDWAALS = 2778.5400
+ EELEC = -21309.4026 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.9274
+ Density = 0.9878
+ DV/DL = -65.5164
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 291.45 PRESS = 0.0
+ Etot = -15548.4898 EKtot = 3458.2119 EPtot = -19006.7017
+ BOND = 32.1391 ANGLE = 16.0696 DIHED = 22.8159
+ 1-4 NB = 16.0240 1-4 EEL = -678.5269 VDWAALS = 2731.1965
+ EELEC = -21146.4198 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60669.3429
+ Density = 0.9778
+ DV/DL = -59.2842
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 291.45 PRESS = 0.0
+ Etot = -15548.4898 EKtot = 3458.2119 EPtot = -19006.7017
+ BOND = 32.1391 ANGLE = 16.0696 DIHED = 22.8159
+ 1-4 NB = 16.0240 1-4 EEL = -678.5269 VDWAALS = 2731.1965
+ EELEC = -21146.4198 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60669.3429
+ Density = 0.9778
+ DV/DL = -59.2842
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 298.65 PRESS = 0.0
+ Etot = -15483.5789 EKtot = 3543.6118 EPtot = -19027.1908
+ BOND = 18.2934 ANGLE = 23.7033 DIHED = 20.9223
+ 1-4 NB = 13.8746 1-4 EEL = -673.4975 VDWAALS = 2767.0110
+ EELEC = -21197.4977 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.6607
+ Density = 0.9854
+ DV/DL = -63.4728
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 298.65 PRESS = 0.0
+ Etot = -15483.5789 EKtot = 3543.6118 EPtot = -19027.1908
+ BOND = 18.2934 ANGLE = 23.7033 DIHED = 20.9223
+ 1-4 NB = 13.8746 1-4 EEL = -673.4975 VDWAALS = 2767.0110
+ EELEC = -21197.4977 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.6607
+ Density = 0.9854
+ DV/DL = -63.4728
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 294.17 PRESS = 0.0
+ Etot = -15548.8088 EKtot = 3490.4414 EPtot = -19039.2502
+ BOND = 16.6656 ANGLE = 25.4859 DIHED = 26.2943
+ 1-4 NB = 15.5221 1-4 EEL = -678.1009 VDWAALS = 2783.6519
+ EELEC = -21228.7692 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.2401
+ Density = 0.9847
+ DV/DL = -63.2075
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 294.17 PRESS = 0.0
+ Etot = -15548.8088 EKtot = 3490.4414 EPtot = -19039.2502
+ BOND = 16.6656 ANGLE = 25.4859 DIHED = 26.2943
+ 1-4 NB = 15.5221 1-4 EEL = -678.1009 VDWAALS = 2783.6519
+ EELEC = -21228.7692 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.2401
+ Density = 0.9847
+ DV/DL = -63.2075
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 292.95 PRESS = 0.0
+ Etot = -15498.0087 EKtot = 3475.9529 EPtot = -18973.9616
+ BOND = 20.7767 ANGLE = 21.8193 DIHED = 22.4712
+ 1-4 NB = 15.4523 1-4 EEL = -684.1941 VDWAALS = 2756.1914
+ EELEC = -21126.4783 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60440.3117
+ Density = 0.9815
+ DV/DL = -64.3093
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 292.95 PRESS = 0.0
+ Etot = -15498.0087 EKtot = 3475.9529 EPtot = -18973.9616
+ BOND = 20.7767 ANGLE = 21.8193 DIHED = 22.4712
+ 1-4 NB = 15.4523 1-4 EEL = -684.1941 VDWAALS = 2756.1914
+ EELEC = -21126.4783 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60440.3117
+ Density = 0.9815
+ DV/DL = -64.3093
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 294.14 PRESS = 0.0
+ Etot = -15513.3822 EKtot = 3490.1050 EPtot = -19003.4872
+ BOND = 17.5920 ANGLE = 26.7307 DIHED = 31.5636
+ 1-4 NB = 16.4308 1-4 EEL = -687.9033 VDWAALS = 2737.3424
+ EELEC = -21145.2434 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60082.9136
+ Density = 0.9874
+ DV/DL = -71.7191
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 294.14 PRESS = 0.0
+ Etot = -15513.3822 EKtot = 3490.1050 EPtot = -19003.4872
+ BOND = 17.5920 ANGLE = 26.7307 DIHED = 31.5636
+ 1-4 NB = 16.4308 1-4 EEL = -687.9033 VDWAALS = 2737.3424
+ EELEC = -21145.2434 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60082.9136
+ Density = 0.9874
+ DV/DL = -71.7191
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 289.04 PRESS = 0.0
+ Etot = -15566.3902 EKtot = 3429.5708 EPtot = -18995.9610
+ BOND = 20.6851 ANGLE = 23.5848 DIHED = 26.5884
+ 1-4 NB = 14.1888 1-4 EEL = -676.7704 VDWAALS = 2741.4061
+ EELEC = -21145.6437 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60442.4255
+ Density = 0.9815
+ DV/DL = -64.9950
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 289.04 PRESS = 0.0
+ Etot = -15566.3902 EKtot = 3429.5708 EPtot = -18995.9610
+ BOND = 20.6851 ANGLE = 23.5848 DIHED = 26.5884
+ 1-4 NB = 14.1888 1-4 EEL = -676.7704 VDWAALS = 2741.4061
+ EELEC = -21145.6437 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60442.4255
+ Density = 0.9815
+ DV/DL = -64.9950
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 297.68 PRESS = 0.0
+ Etot = -15540.9974 EKtot = 3532.1306 EPtot = -19073.1280
+ BOND = 23.2374 ANGLE = 26.0514 DIHED = 16.0976
+ 1-4 NB = 13.3897 1-4 EEL = -672.1704 VDWAALS = 2761.6159
+ EELEC = -21241.3496 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60322.5983
+ Density = 0.9834
+ DV/DL = -70.8892
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 297.68 PRESS = 0.0
+ Etot = -15540.9974 EKtot = 3532.1306 EPtot = -19073.1280
+ BOND = 23.2374 ANGLE = 26.0514 DIHED = 16.0976
+ 1-4 NB = 13.3897 1-4 EEL = -672.1704 VDWAALS = 2761.6159
+ EELEC = -21241.3496 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60322.5983
+ Density = 0.9834
+ DV/DL = -70.8892
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 297.85 PRESS = 0.0
+ Etot = -15554.8675 EKtot = 3534.1282 EPtot = -19088.9957
+ BOND = 17.8770 ANGLE = 30.9839 DIHED = 21.4871
+ 1-4 NB = 18.2736 1-4 EEL = -677.2936 VDWAALS = 2894.4038
+ EELEC = -21394.7275 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.7122
+ Density = 0.9899
+ DV/DL = -65.8370
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 297.85 PRESS = 0.0
+ Etot = -15554.8675 EKtot = 3534.1282 EPtot = -19088.9957
+ BOND = 17.8770 ANGLE = 30.9839 DIHED = 21.4871
+ 1-4 NB = 18.2736 1-4 EEL = -677.2936 VDWAALS = 2894.4038
+ EELEC = -21394.7275 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.7122
+ Density = 0.9899
+ DV/DL = -65.8370
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 296.45 PRESS = 0.0
+ Etot = -15566.3064 EKtot = 3517.4941 EPtot = -19083.8006
+ BOND = 19.9579 ANGLE = 27.0851 DIHED = 24.1291
+ 1-4 NB = 17.7890 1-4 EEL = -680.5626 VDWAALS = 2729.5825
+ EELEC = -21221.7816 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60388.9595
+ Density = 0.9824
+ DV/DL = -61.6860
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 296.45 PRESS = 0.0
+ Etot = -15566.3064 EKtot = 3517.4941 EPtot = -19083.8006
+ BOND = 19.9579 ANGLE = 27.0851 DIHED = 24.1291
+ 1-4 NB = 17.7890 1-4 EEL = -680.5626 VDWAALS = 2729.5825
+ EELEC = -21221.7816 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60388.9595
+ Density = 0.9824
+ DV/DL = -61.6860
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 294.08 PRESS = 0.0
+ Etot = -15559.8629 EKtot = 3489.3630 EPtot = -19049.2259
+ BOND = 27.9256 ANGLE = 24.2102 DIHED = 24.2112
+ 1-4 NB = 16.5691 1-4 EEL = -681.8395 VDWAALS = 2744.7053
+ EELEC = -21205.0078 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59906.9175
+ Density = 0.9903
+ DV/DL = -56.3100
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 294.08 PRESS = 0.0
+ Etot = -15559.8629 EKtot = 3489.3630 EPtot = -19049.2259
+ BOND = 27.9256 ANGLE = 24.2102 DIHED = 24.2112
+ 1-4 NB = 16.5691 1-4 EEL = -681.8395 VDWAALS = 2744.7053
+ EELEC = -21205.0078 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59906.9175
+ Density = 0.9903
+ DV/DL = -56.3100
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 302.57 PRESS = 0.0
+ Etot = -15459.6803 EKtot = 3590.1919 EPtot = -19049.8722
+ BOND = 19.2705 ANGLE = 25.5344 DIHED = 28.8345
+ 1-4 NB = 16.1559 1-4 EEL = -683.9854 VDWAALS = 2882.8534
+ EELEC = -21338.5356 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59915.1592
+ Density = 0.9901
+ DV/DL = -68.4408
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 302.57 PRESS = 0.0
+ Etot = -15459.6803 EKtot = 3590.1919 EPtot = -19049.8722
+ BOND = 19.2705 ANGLE = 25.5344 DIHED = 28.8345
+ 1-4 NB = 16.1559 1-4 EEL = -683.9854 VDWAALS = 2882.8534
+ EELEC = -21338.5356 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59915.1592
+ Density = 0.9901
+ DV/DL = -68.4408
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 305.63 PRESS = 0.0
+ Etot = -15515.0864 EKtot = 3626.4470 EPtot = -19141.5334
+ BOND = 22.3944 ANGLE = 19.4426 DIHED = 18.6871
+ 1-4 NB = 14.9938 1-4 EEL = -680.5898 VDWAALS = 2733.1808
+ EELEC = -21269.6423 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59602.7061
+ Density = 0.9953
+ DV/DL = -68.1183
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 305.63 PRESS = 0.0
+ Etot = -15515.0864 EKtot = 3626.4470 EPtot = -19141.5334
+ BOND = 22.3944 ANGLE = 19.4426 DIHED = 18.6871
+ 1-4 NB = 14.9938 1-4 EEL = -680.5898 VDWAALS = 2733.1808
+ EELEC = -21269.6423 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59602.7061
+ Density = 0.9953
+ DV/DL = -68.1183
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 296.16 PRESS = 0.0
+ Etot = -15599.9336 EKtot = 3514.0491 EPtot = -19113.9827
+ BOND = 14.9985 ANGLE = 30.4326 DIHED = 19.2721
+ 1-4 NB = 16.1822 1-4 EEL = -679.0584 VDWAALS = 2786.1152
+ EELEC = -21301.9248 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.9244
+ Density = 0.9933
+ DV/DL = -62.9606
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 296.16 PRESS = 0.0
+ Etot = -15599.9333 EKtot = 3514.0493 EPtot = -19113.9827
+ BOND = 14.9985 ANGLE = 30.4326 DIHED = 19.2721
+ 1-4 NB = 16.1822 1-4 EEL = -679.0584 VDWAALS = 2786.1152
+ EELEC = -21301.9248 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59724.9244
+ Density = 0.9933
+ DV/DL = -62.9606
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 292.93 PRESS = 0.0
+ Etot = -15571.9520 EKtot = 3475.7405 EPtot = -19047.6925
+ BOND = 27.0087 ANGLE = 18.4832 DIHED = 23.0692
+ 1-4 NB = 15.5446 1-4 EEL = -673.2123 VDWAALS = 2815.1350
+ EELEC = -21273.7208 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60210.5068
+ Density = 0.9853
+ DV/DL = -69.6484
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 292.93 PRESS = 0.0
+ Etot = -15571.9520 EKtot = 3475.7405 EPtot = -19047.6925
+ BOND = 27.0087 ANGLE = 18.4832 DIHED = 23.0692
+ 1-4 NB = 15.5446 1-4 EEL = -673.2123 VDWAALS = 2815.1350
+ EELEC = -21273.7208 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60210.5068
+ Density = 0.9853
+ DV/DL = -69.6484
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 299.54 PRESS = 0.0
+ Etot = -15422.8290 EKtot = 3554.2024 EPtot = -18977.0314
+ BOND = 15.3874 ANGLE = 28.2892 DIHED = 16.3397
+ 1-4 NB = 14.4205 1-4 EEL = -669.2353 VDWAALS = 2707.7362
+ EELEC = -21089.9691 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60121.3099
+ Density = 0.9867
+ DV/DL = -64.4503
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 299.54 PRESS = 0.0
+ Etot = -15422.8290 EKtot = 3554.2024 EPtot = -18977.0314
+ BOND = 15.3874 ANGLE = 28.2892 DIHED = 16.3397
+ 1-4 NB = 14.4205 1-4 EEL = -669.2353 VDWAALS = 2707.7362
+ EELEC = -21089.9691 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60121.3099
+ Density = 0.9867
+ DV/DL = -64.4503
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 302.07 PRESS = 0.0
+ Etot = -15522.8487 EKtot = 3584.2673 EPtot = -19107.1161
+ BOND = 17.3911 ANGLE = 26.3771 DIHED = 21.5426
+ 1-4 NB = 15.9831 1-4 EEL = -678.8709 VDWAALS = 2909.7833
+ EELEC = -21419.3224 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.7327
+ Density = 0.9923
+ DV/DL = -63.9971
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 302.07 PRESS = 0.0
+ Etot = -15522.8487 EKtot = 3584.2673 EPtot = -19107.1161
+ BOND = 17.3911 ANGLE = 26.3771 DIHED = 21.5426
+ 1-4 NB = 15.9831 1-4 EEL = -678.8709 VDWAALS = 2909.7833
+ EELEC = -21419.3224 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59780.7327
+ Density = 0.9923
+ DV/DL = -63.9971
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 291.42 PRESS = 0.0
+ Etot = -15714.5606 EKtot = 3457.7920 EPtot = -19172.3526
+ BOND = 20.6729 ANGLE = 28.4784 DIHED = 28.0888
+ 1-4 NB = 13.6080 1-4 EEL = -676.1010 VDWAALS = 2834.1490
+ EELEC = -21421.2488 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59539.0310
+ Density = 0.9964
+ DV/DL = -61.5326
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 291.42 PRESS = 0.0
+ Etot = -15714.5606 EKtot = 3457.7920 EPtot = -19172.3526
+ BOND = 20.6729 ANGLE = 28.4784 DIHED = 28.0888
+ 1-4 NB = 13.6080 1-4 EEL = -676.1010 VDWAALS = 2834.1490
+ EELEC = -21421.2488 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59539.0310
+ Density = 0.9964
+ DV/DL = -61.5326
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 295.51 PRESS = 0.0
+ Etot = -15502.6973 EKtot = 3506.3555 EPtot = -19009.0527
+ BOND = 26.4904 ANGLE = 26.5961 DIHED = 18.1936
+ 1-4 NB = 14.7325 1-4 EEL = -670.8496 VDWAALS = 2838.1044
+ EELEC = -21262.3202 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60823.0539
+ Density = 0.9753
+ DV/DL = -60.0412
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 295.51 PRESS = 0.0
+ Etot = -15502.6973 EKtot = 3506.3555 EPtot = -19009.0527
+ BOND = 26.4904 ANGLE = 26.5961 DIHED = 18.1936
+ 1-4 NB = 14.7325 1-4 EEL = -670.8496 VDWAALS = 2838.1044
+ EELEC = -21262.3202 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60823.0539
+ Density = 0.9753
+ DV/DL = -60.0412
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 292.93 PRESS = 0.0
+ Etot = -15438.1289 EKtot = 3475.8035 EPtot = -18913.9324
+ BOND = 22.8820 ANGLE = 22.3011 DIHED = 21.7930
+ 1-4 NB = 16.0540 1-4 EEL = -680.6704 VDWAALS = 2865.5079
+ EELEC = -21181.7999 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60082.1012
+ Density = 0.9874
+ DV/DL = -71.5541
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 292.93 PRESS = 0.0
+ Etot = -15438.1289 EKtot = 3475.8035 EPtot = -18913.9324
+ BOND = 22.8820 ANGLE = 22.3011 DIHED = 21.7930
+ 1-4 NB = 16.0540 1-4 EEL = -680.6704 VDWAALS = 2865.5079
+ EELEC = -21181.7999 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60082.1012
+ Density = 0.9874
+ DV/DL = -71.5541
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 302.64 PRESS = 0.0
+ Etot = -15484.7117 EKtot = 3591.0364 EPtot = -19075.7481
+ BOND = 29.6234 ANGLE = 26.3260 DIHED = 19.2850
+ 1-4 NB = 14.7652 1-4 EEL = -678.0395 VDWAALS = 2852.1507
+ EELEC = -21339.8589 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.6932
+ Density = 0.9766
+ DV/DL = -69.6136
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 302.64 PRESS = 0.0
+ Etot = -15484.7117 EKtot = 3591.0364 EPtot = -19075.7481
+ BOND = 29.6234 ANGLE = 26.3260 DIHED = 19.2850
+ 1-4 NB = 14.7652 1-4 EEL = -678.0395 VDWAALS = 2852.1507
+ EELEC = -21339.8589 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.6932
+ Density = 0.9766
+ DV/DL = -69.6136
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 298.57 PRESS = 0.0
+ Etot = -15524.1253 EKtot = 3542.7134 EPtot = -19066.8387
+ BOND = 23.5754 ANGLE = 17.8125 DIHED = 25.7484
+ 1-4 NB = 14.1236 1-4 EEL = -667.8351 VDWAALS = 2767.2364
+ EELEC = -21247.4998 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60524.5047
+ Density = 0.9802
+ DV/DL = -64.6822
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 298.57 PRESS = 0.0
+ Etot = -15524.1253 EKtot = 3542.7134 EPtot = -19066.8387
+ BOND = 23.5754 ANGLE = 17.8125 DIHED = 25.7484
+ 1-4 NB = 14.1236 1-4 EEL = -667.8351 VDWAALS = 2767.2364
+ EELEC = -21247.4998 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60524.5047
+ Density = 0.9802
+ DV/DL = -64.6822
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 300.45 PRESS = 0.0
+ Etot = -15507.6259 EKtot = 3565.0405 EPtot = -19072.6664
+ BOND = 14.4077 ANGLE = 29.0022 DIHED = 21.9863
+ 1-4 NB = 14.5894 1-4 EEL = -675.8672 VDWAALS = 2884.2239
+ EELEC = -21361.0086 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60531.2561
+ Density = 0.9800
+ DV/DL = -71.3952
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 300.45 PRESS = 0.0
+ Etot = -15507.6259 EKtot = 3565.0405 EPtot = -19072.6664
+ BOND = 14.4077 ANGLE = 29.0022 DIHED = 21.9863
+ 1-4 NB = 14.5894 1-4 EEL = -675.8672 VDWAALS = 2884.2239
+ EELEC = -21361.0086 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60531.2561
+ Density = 0.9800
+ DV/DL = -71.3952
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 301.70 PRESS = 0.0
+ Etot = -15379.2229 EKtot = 3579.8799 EPtot = -18959.1028
+ BOND = 18.1881 ANGLE = 16.6171 DIHED = 22.1783
+ 1-4 NB = 17.3554 1-4 EEL = -678.7550 VDWAALS = 2719.6902
+ EELEC = -21074.3770 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.2856
+ Density = 0.9921
+ DV/DL = -70.0438
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 301.70 PRESS = 0.0
+ Etot = -15379.2229 EKtot = 3579.8799 EPtot = -18959.1028
+ BOND = 18.1881 ANGLE = 16.6171 DIHED = 22.1783
+ 1-4 NB = 17.3554 1-4 EEL = -678.7550 VDWAALS = 2719.6902
+ EELEC = -21074.3770 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59798.2856
+ Density = 0.9921
+ DV/DL = -70.0438
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 299.06 PRESS = 0.0
+ Etot = -15386.2696 EKtot = 3548.4668 EPtot = -18934.7364
+ BOND = 17.2316 ANGLE = 19.1589 DIHED = 22.1468
+ 1-4 NB = 18.1327 1-4 EEL = -683.7570 VDWAALS = 2673.9423
+ EELEC = -21001.5917 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60388.9486
+ Density = 0.9824
+ DV/DL = -62.6505
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 299.06 PRESS = 0.0
+ Etot = -15386.2696 EKtot = 3548.4668 EPtot = -18934.7364
+ BOND = 17.2316 ANGLE = 19.1589 DIHED = 22.1468
+ 1-4 NB = 18.1327 1-4 EEL = -683.7570 VDWAALS = 2673.9423
+ EELEC = -21001.5917 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60388.9486
+ Density = 0.9824
+ DV/DL = -62.6505
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 294.50 PRESS = 0.0
+ Etot = -15600.5711 EKtot = 3494.3479 EPtot = -19094.9190
+ BOND = 14.2971 ANGLE = 26.4083 DIHED = 17.7640
+ 1-4 NB = 16.4990 1-4 EEL = -680.3560 VDWAALS = 2774.9037
+ EELEC = -21264.4352 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.0982
+ Density = 0.9922
+ DV/DL = -68.7779
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 294.50 PRESS = 0.0
+ Etot = -15600.5711 EKtot = 3494.3479 EPtot = -19094.9190
+ BOND = 14.2971 ANGLE = 26.4083 DIHED = 17.7640
+ 1-4 NB = 16.4990 1-4 EEL = -680.3560 VDWAALS = 2774.9037
+ EELEC = -21264.4352 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59791.0982
+ Density = 0.9922
+ DV/DL = -68.7779
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 298.38 PRESS = 0.0
+ Etot = -15665.4102 EKtot = 3540.4084 EPtot = -19205.8186
+ BOND = 16.3938 ANGLE = 23.6051 DIHED = 17.1168
+ 1-4 NB = 16.5917 1-4 EEL = -673.8076 VDWAALS = 2752.1957
+ EELEC = -21357.9140 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59697.8389
+ Density = 0.9937
+ DV/DL = -62.9564
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 298.38 PRESS = 0.0
+ Etot = -15665.4102 EKtot = 3540.4084 EPtot = -19205.8186
+ BOND = 16.3938 ANGLE = 23.6051 DIHED = 17.1168
+ 1-4 NB = 16.5917 1-4 EEL = -673.8076 VDWAALS = 2752.1957
+ EELEC = -21357.9140 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59697.8389
+ Density = 0.9937
+ DV/DL = -62.9564
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 297.78 PRESS = 0.0
+ Etot = -15576.0647 EKtot = 3533.3259 EPtot = -19109.3906
+ BOND = 23.3114 ANGLE = 22.3984 DIHED = 22.1349
+ 1-4 NB = 17.2942 1-4 EEL = -676.6470 VDWAALS = 2764.3655
+ EELEC = -21282.2481 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59834.9872
+ Density = 0.9915
+ DV/DL = -63.4691
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 297.78 PRESS = 0.0
+ Etot = -15576.0647 EKtot = 3533.3259 EPtot = -19109.3906
+ BOND = 23.3114 ANGLE = 22.3984 DIHED = 22.1349
+ 1-4 NB = 17.2942 1-4 EEL = -676.6470 VDWAALS = 2764.3655
+ EELEC = -21282.2481 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59834.9872
+ Density = 0.9915
+ DV/DL = -63.4691
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 300.27 PRESS = 0.0
+ Etot = -15538.5084 EKtot = 3562.9048 EPtot = -19101.4132
+ BOND = 17.7755 ANGLE = 18.2768 DIHED = 23.5187
+ 1-4 NB = 15.0925 1-4 EEL = -679.3977 VDWAALS = 2848.3159
+ EELEC = -21344.9949 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59733.5762
+ Density = 0.9931
+ DV/DL = -64.6718
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 300.27 PRESS = 0.0
+ Etot = -15538.5084 EKtot = 3562.9048 EPtot = -19101.4132
+ BOND = 17.7755 ANGLE = 18.2768 DIHED = 23.5187
+ 1-4 NB = 15.0925 1-4 EEL = -679.3977 VDWAALS = 2848.3159
+ EELEC = -21344.9949 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59733.5762
+ Density = 0.9931
+ DV/DL = -64.6718
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 295.85 PRESS = 0.0
+ Etot = -15509.7669 EKtot = 3510.3704 EPtot = -19020.1373
+ BOND = 16.0086 ANGLE = 27.0927 DIHED = 23.2407
+ 1-4 NB = 15.7185 1-4 EEL = -677.8496 VDWAALS = 2798.1029
+ EELEC = -21222.4511 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.0526
+ Density = 0.9905
+ DV/DL = -64.2789
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 295.85 PRESS = 0.0
+ Etot = -15509.7669 EKtot = 3510.3704 EPtot = -19020.1373
+ BOND = 16.0086 ANGLE = 27.0927 DIHED = 23.2407
+ 1-4 NB = 15.7185 1-4 EEL = -677.8496 VDWAALS = 2798.1029
+ EELEC = -21222.4511 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.0526
+ Density = 0.9905
+ DV/DL = -64.2789
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 298.30 PRESS = 0.0
+ Etot = -15615.4011 EKtot = 3539.5393 EPtot = -19154.9404
+ BOND = 23.4071 ANGLE = 18.9105 DIHED = 21.5627
+ 1-4 NB = 17.3585 1-4 EEL = -682.4393 VDWAALS = 2807.5823
+ EELEC = -21361.3222 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.6277
+ Density = 0.9928
+ DV/DL = -70.9252
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 298.30 PRESS = 0.0
+ Etot = -15615.4011 EKtot = 3539.5393 EPtot = -19154.9404
+ BOND = 23.4071 ANGLE = 18.9105 DIHED = 21.5627
+ 1-4 NB = 17.3585 1-4 EEL = -682.4393 VDWAALS = 2807.5823
+ EELEC = -21361.3222 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59756.6277
+ Density = 0.9928
+ DV/DL = -70.9252
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 298.76 PRESS = 0.0
+ Etot = -15579.7392 EKtot = 3544.9163 EPtot = -19124.6555
+ BOND = 23.3630 ANGLE = 24.8996 DIHED = 15.8787
+ 1-4 NB = 17.1033 1-4 EEL = -676.7854 VDWAALS = 2848.3956
+ EELEC = -21377.5104 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59621.0872
+ Density = 0.9950
+ DV/DL = -57.8658
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 298.76 PRESS = 0.0
+ Etot = -15579.7392 EKtot = 3544.9163 EPtot = -19124.6555
+ BOND = 23.3630 ANGLE = 24.8996 DIHED = 15.8787
+ 1-4 NB = 17.1033 1-4 EEL = -676.7854 VDWAALS = 2848.3956
+ EELEC = -21377.5104 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59621.0872
+ Density = 0.9950
+ DV/DL = -57.8658
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 294.02 PRESS = 0.0
+ Etot = -15662.3055 EKtot = 3488.7576 EPtot = -19151.0630
+ BOND = 23.9436 ANGLE = 24.8696 DIHED = 22.0058
+ 1-4 NB = 16.7363 1-4 EEL = -678.6394 VDWAALS = 2812.5035
+ EELEC = -21372.4825 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59504.5103
+ Density = 0.9970
+ DV/DL = -66.3979
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 294.02 PRESS = 0.0
+ Etot = -15662.3055 EKtot = 3488.7576 EPtot = -19151.0630
+ BOND = 23.9436 ANGLE = 24.8696 DIHED = 22.0058
+ 1-4 NB = 16.7363 1-4 EEL = -678.6394 VDWAALS = 2812.5035
+ EELEC = -21372.4825 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59504.5103
+ Density = 0.9970
+ DV/DL = -66.3979
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 296.47 PRESS = 0.0
+ Etot = -15469.4394 EKtot = 3517.7432 EPtot = -18987.1826
+ BOND = 36.1654 ANGLE = 18.4426 DIHED = 18.2195
+ 1-4 NB = 14.6045 1-4 EEL = -678.8604 VDWAALS = 2808.0734
+ EELEC = -21203.8275 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.6504
+ Density = 0.9937
+ DV/DL = -65.0514
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 296.47 PRESS = 0.0
+ Etot = -15469.4394 EKtot = 3517.7432 EPtot = -18987.1826
+ BOND = 36.1654 ANGLE = 18.4426 DIHED = 18.2195
+ 1-4 NB = 14.6045 1-4 EEL = -678.8604 VDWAALS = 2808.0734
+ EELEC = -21203.8275 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59699.6504
+ Density = 0.9937
+ DV/DL = -65.0514
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.36 PRESS = 0.0
+ Etot = -15536.4380 EKtot = 3528.2920 EPtot = -19064.7300
+ BOND = 21.5540 ANGLE = 24.0938 DIHED = 22.8776
+ 1-4 NB = 15.5830 1-4 EEL = -678.2766 VDWAALS = 2788.4409
+ EELEC = -21259.0028 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.8068
+ Density = 0.9882
+ DV/DL = -66.2122
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.77 PRESS = 0.0
+ Etot = 78.6745 EKtot = 44.7903 EPtot = 65.7437
+ BOND = 4.1502 ANGLE = 3.8997 DIHED = 3.9432
+ 1-4 NB = 1.4374 1-4 EEL = 4.4084 VDWAALS = 66.6698
+ EELEC = 106.5059 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 348.9379
+ Density = 0.0057
+ DV/DL = 4.1692
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.36 PRESS = 0.0
+ Etot = -15536.4380 EKtot = 3528.2920 EPtot = -19064.7300
+ BOND = 21.5540 ANGLE = 24.0938 DIHED = 22.8776
+ 1-4 NB = 15.5830 1-4 EEL = -678.2766 VDWAALS = 2788.4409
+ EELEC = -21259.0028 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.8068
+ Density = 0.9882
+ DV/DL = -66.2122
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.77 PRESS = 0.0
+ Etot = 78.6745 EKtot = 44.7903 EPtot = 65.7437
+ BOND = 4.1502 ANGLE = 3.8997 DIHED = 3.9432
+ 1-4 NB = 1.4374 1-4 EEL = 4.4084 VDWAALS = 66.6698
+ EELEC = 106.5059 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 348.9379
+ Density = 0.0057
+ DV/DL = 4.1692
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.77 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -65.5501
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -65.5501
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 306.24 PRESS = 0.0
+ Etot = -15479.6913 EKtot = 3633.7202 EPtot = -19113.4115
+ BOND = 16.4690 ANGLE = 25.6206 DIHED = 21.6113
+ 1-4 NB = 17.0991 1-4 EEL = -683.4257 VDWAALS = 2791.4141
+ EELEC = -21302.2000 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60016.1027
+ Density = 0.9885
+ DV/DL = -63.7010
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 306.24 PRESS = 0.0
+ Etot = -15479.6913 EKtot = 3633.7202 EPtot = -19113.4115
+ BOND = 16.4690 ANGLE = 25.6206 DIHED = 21.6113
+ 1-4 NB = 17.0991 1-4 EEL = -683.4257 VDWAALS = 2791.4141
+ EELEC = -21302.2000 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60016.1027
+ Density = 0.9885
+ DV/DL = -63.7010
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 302.09 PRESS = 0.0
+ Etot = -15505.7115 EKtot = 3584.4065 EPtot = -19090.1180
+ BOND = 12.2837 ANGLE = 22.8261 DIHED = 24.5829
+ 1-4 NB = 16.5307 1-4 EEL = -676.3839 VDWAALS = 2718.0372
+ EELEC = -21207.9947 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.9041
+ Density = 0.9867
+ DV/DL = -71.8375
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 302.09 PRESS = 0.0
+ Etot = -15505.7115 EKtot = 3584.4065 EPtot = -19090.1180
+ BOND = 12.2837 ANGLE = 22.8261 DIHED = 24.5829
+ 1-4 NB = 16.5307 1-4 EEL = -676.3839 VDWAALS = 2718.0372
+ EELEC = -21207.9947 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60125.9041
+ Density = 0.9867
+ DV/DL = -71.8375
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 301.86 PRESS = 0.0
+ Etot = -15525.8175 EKtot = 3581.6914 EPtot = -19107.5089
+ BOND = 18.7260 ANGLE = 26.9422 DIHED = 21.9280
+ 1-4 NB = 15.5010 1-4 EEL = -675.6042 VDWAALS = 2664.5006
+ EELEC = -21179.5026 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.2143
+ Density = 0.9874
+ DV/DL = -64.6530
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 301.86 PRESS = 0.0
+ Etot = -15525.8175 EKtot = 3581.6914 EPtot = -19107.5089
+ BOND = 18.7260 ANGLE = 26.9422 DIHED = 21.9280
+ 1-4 NB = 15.5010 1-4 EEL = -675.6042 VDWAALS = 2664.5006
+ EELEC = -21179.5026 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60081.2143
+ Density = 0.9874
+ DV/DL = -64.6530
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 293.57 PRESS = 0.0
+ Etot = -15540.5009 EKtot = 3483.4065 EPtot = -19023.9074
+ BOND = 30.5806 ANGLE = 18.7051 DIHED = 23.7173
+ 1-4 NB = 12.6260 1-4 EEL = -671.8895 VDWAALS = 2696.8388
+ EELEC = -21134.4857 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60254.5618
+ Density = 0.9845
+ DV/DL = -72.1586
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 293.57 PRESS = 0.0
+ Etot = -15540.5009 EKtot = 3483.4065 EPtot = -19023.9074
+ BOND = 30.5806 ANGLE = 18.7051 DIHED = 23.7173
+ 1-4 NB = 12.6260 1-4 EEL = -671.8895 VDWAALS = 2696.8388
+ EELEC = -21134.4857 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60254.5618
+ Density = 0.9845
+ DV/DL = -72.1586
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 294.41 PRESS = 0.0
+ Etot = -15625.2489 EKtot = 3493.2822 EPtot = -19118.5311
+ BOND = 19.6719 ANGLE = 26.7426 DIHED = 23.9024
+ 1-4 NB = 13.1758 1-4 EEL = -677.7478 VDWAALS = 2792.2154
+ EELEC = -21316.4914 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60048.6300
+ Density = 0.9879
+ DV/DL = -67.9306
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 294.41 PRESS = 0.0
+ Etot = -15625.2489 EKtot = 3493.2822 EPtot = -19118.5311
+ BOND = 19.6719 ANGLE = 26.7426 DIHED = 23.9024
+ 1-4 NB = 13.1758 1-4 EEL = -677.7478 VDWAALS = 2792.2154
+ EELEC = -21316.4914 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60048.6300
+ Density = 0.9879
+ DV/DL = -67.9306
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 297.69 PRESS = 0.0
+ Etot = -15668.7977 EKtot = 3532.2917 EPtot = -19201.0894
+ BOND = 20.4814 ANGLE = 24.3536 DIHED = 21.9663
+ 1-4 NB = 14.4587 1-4 EEL = -678.8218 VDWAALS = 2900.9875
+ EELEC = -21504.5150 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60094.0316
+ Density = 0.9872
+ DV/DL = -68.1343
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 297.69 PRESS = 0.0
+ Etot = -15668.7977 EKtot = 3532.2917 EPtot = -19201.0894
+ BOND = 20.4814 ANGLE = 24.3536 DIHED = 21.9663
+ 1-4 NB = 14.4587 1-4 EEL = -678.8218 VDWAALS = 2900.9875
+ EELEC = -21504.5150 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60094.0316
+ Density = 0.9872
+ DV/DL = -68.1343
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 297.66 PRESS = 0.0
+ Etot = -15605.9859 EKtot = 3531.9316 EPtot = -19137.9175
+ BOND = 17.2899 ANGLE = 24.5912 DIHED = 32.8353
+ 1-4 NB = 12.7868 1-4 EEL = -678.5147 VDWAALS = 2743.8362
+ EELEC = -21290.7422 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.7283
+ Density = 0.9910
+ DV/DL = -67.8363
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 297.66 PRESS = 0.0
+ Etot = -15605.9859 EKtot = 3531.9316 EPtot = -19137.9175
+ BOND = 17.2899 ANGLE = 24.5912 DIHED = 32.8353
+ 1-4 NB = 12.7868 1-4 EEL = -678.5147 VDWAALS = 2743.8362
+ EELEC = -21290.7422 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.7283
+ Density = 0.9910
+ DV/DL = -67.8363
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 296.58 PRESS = 0.0
+ Etot = -15444.5625 EKtot = 3519.1157 EPtot = -18963.6782
+ BOND = 24.2834 ANGLE = 24.8360 DIHED = 23.4388
+ 1-4 NB = 15.5662 1-4 EEL = -678.7910 VDWAALS = 2730.2899
+ EELEC = -21103.3016 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59943.6424
+ Density = 0.9897
+ DV/DL = -57.6714
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 296.58 PRESS = 0.0
+ Etot = -15444.5625 EKtot = 3519.1157 EPtot = -18963.6782
+ BOND = 24.2834 ANGLE = 24.8360 DIHED = 23.4388
+ 1-4 NB = 15.5662 1-4 EEL = -678.7910 VDWAALS = 2730.2899
+ EELEC = -21103.3016 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59943.6424
+ Density = 0.9897
+ DV/DL = -57.6714
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 299.45 PRESS = 0.0
+ Etot = -15597.4145 EKtot = 3553.0974 EPtot = -19150.5119
+ BOND = 21.8399 ANGLE = 17.5542 DIHED = 22.4344
+ 1-4 NB = 17.0825 1-4 EEL = -677.7017 VDWAALS = 2848.4854
+ EELEC = -21400.2065 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59611.9153
+ Density = 0.9952
+ DV/DL = -61.9451
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 299.45 PRESS = 0.0
+ Etot = -15597.4145 EKtot = 3553.0974 EPtot = -19150.5119
+ BOND = 21.8399 ANGLE = 17.5542 DIHED = 22.4344
+ 1-4 NB = 17.0825 1-4 EEL = -677.7017 VDWAALS = 2848.4854
+ EELEC = -21400.2065 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59611.9153
+ Density = 0.9952
+ DV/DL = -61.9451
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 294.21 PRESS = 0.0
+ Etot = -15641.9201 EKtot = 3491.0068 EPtot = -19132.9269
+ BOND = 15.3509 ANGLE = 20.3100 DIHED = 22.7886
+ 1-4 NB = 13.5044 1-4 EEL = -673.4747 VDWAALS = 2666.3902
+ EELEC = -21197.7963 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59884.1978
+ Density = 0.9906
+ DV/DL = -66.8394
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 294.21 PRESS = 0.0
+ Etot = -15641.9201 EKtot = 3491.0068 EPtot = -19132.9269
+ BOND = 15.3509 ANGLE = 20.3100 DIHED = 22.7886
+ 1-4 NB = 13.5044 1-4 EEL = -673.4747 VDWAALS = 2666.3902
+ EELEC = -21197.7963 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59884.1978
+ Density = 0.9906
+ DV/DL = -66.8394
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 298.04 PRESS = 0.0
+ Etot = -15604.5023 EKtot = 3536.3655 EPtot = -19140.8678
+ BOND = 16.1547 ANGLE = 21.9171 DIHED = 29.5728
+ 1-4 NB = 13.4857 1-4 EEL = -670.0005 VDWAALS = 2837.2146
+ EELEC = -21389.2122 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.3427
+ Density = 0.9877
+ DV/DL = -64.4849
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 298.04 PRESS = 0.0
+ Etot = -15604.5023 EKtot = 3536.3655 EPtot = -19140.8678
+ BOND = 16.1547 ANGLE = 21.9171 DIHED = 29.5728
+ 1-4 NB = 13.4857 1-4 EEL = -670.0005 VDWAALS = 2837.2146
+ EELEC = -21389.2122 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60062.3427
+ Density = 0.9877
+ DV/DL = -64.4849
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 297.06 PRESS = 0.0
+ Etot = -15527.2251 EKtot = 3524.7156 EPtot = -19051.9406
+ BOND = 15.4997 ANGLE = 19.0136 DIHED = 24.9787
+ 1-4 NB = 17.4820 1-4 EEL = -678.2768 VDWAALS = 2816.0958
+ EELEC = -21266.7336 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59905.4333
+ Density = 0.9903
+ DV/DL = -65.7442
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 297.06 PRESS = 0.0
+ Etot = -15527.2251 EKtot = 3524.7156 EPtot = -19051.9406
+ BOND = 15.4997 ANGLE = 19.0136 DIHED = 24.9787
+ 1-4 NB = 17.4820 1-4 EEL = -678.2768 VDWAALS = 2816.0958
+ EELEC = -21266.7336 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59905.4333
+ Density = 0.9903
+ DV/DL = -65.7442
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 298.51 PRESS = 0.0
+ Etot = -15496.4027 EKtot = 3542.0310 EPtot = -19038.4337
+ BOND = 17.8735 ANGLE = 27.2311 DIHED = 21.8468
+ 1-4 NB = 15.4355 1-4 EEL = -680.3359 VDWAALS = 2941.0497
+ EELEC = -21381.5344 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60417.3034
+ Density = 0.9819
+ DV/DL = -66.2467
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 298.51 PRESS = 0.0
+ Etot = -15496.4027 EKtot = 3542.0310 EPtot = -19038.4337
+ BOND = 17.8735 ANGLE = 27.2311 DIHED = 21.8468
+ 1-4 NB = 15.4355 1-4 EEL = -680.3359 VDWAALS = 2941.0497
+ EELEC = -21381.5344 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60417.3034
+ Density = 0.9819
+ DV/DL = -66.2467
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 289.18 PRESS = 0.0
+ Etot = -15557.3106 EKtot = 3431.2341 EPtot = -18988.5447
+ BOND = 29.8013 ANGLE = 20.4208 DIHED = 27.5692
+ 1-4 NB = 15.0751 1-4 EEL = -673.2970 VDWAALS = 2761.0300
+ EELEC = -21169.1442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60626.6522
+ Density = 0.9785
+ DV/DL = -59.5979
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 289.18 PRESS = 0.0
+ Etot = -15557.3106 EKtot = 3431.2341 EPtot = -18988.5447
+ BOND = 29.8013 ANGLE = 20.4208 DIHED = 27.5692
+ 1-4 NB = 15.0751 1-4 EEL = -673.2970 VDWAALS = 2761.0300
+ EELEC = -21169.1442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60626.6522
+ Density = 0.9785
+ DV/DL = -59.5979
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 298.66 PRESS = 0.0
+ Etot = -15457.8941 EKtot = 3543.7830 EPtot = -19001.6770
+ BOND = 21.9925 ANGLE = 30.4779 DIHED = 23.1539
+ 1-4 NB = 16.2842 1-4 EEL = -678.7144 VDWAALS = 2674.9115
+ EELEC = -21089.7826 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.5904
+ Density = 0.9766
+ DV/DL = -64.1439
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 298.66 PRESS = 0.0
+ Etot = -15457.8941 EKtot = 3543.7830 EPtot = -19001.6770
+ BOND = 21.9925 ANGLE = 30.4779 DIHED = 23.1539
+ 1-4 NB = 16.2842 1-4 EEL = -678.7144 VDWAALS = 2674.9115
+ EELEC = -21089.7826 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60747.5904
+ Density = 0.9766
+ DV/DL = -64.1439
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 294.39 PRESS = 0.0
+ Etot = -15521.1321 EKtot = 3493.0469 EPtot = -19014.1789
+ BOND = 25.2142 ANGLE = 20.4793 DIHED = 25.8459
+ 1-4 NB = 16.3444 1-4 EEL = -678.5693 VDWAALS = 2788.1819
+ EELEC = -21211.6753 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60058.1819
+ Density = 0.9878
+ DV/DL = -63.9869
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 294.39 PRESS = 0.0
+ Etot = -15521.1321 EKtot = 3493.0469 EPtot = -19014.1789
+ BOND = 25.2142 ANGLE = 20.4793 DIHED = 25.8459
+ 1-4 NB = 16.3444 1-4 EEL = -678.5693 VDWAALS = 2788.1819
+ EELEC = -21211.6753 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60058.1819
+ Density = 0.9878
+ DV/DL = -63.9869
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 302.60 PRESS = 0.0
+ Etot = -15428.3835 EKtot = 3590.5547 EPtot = -19018.9382
+ BOND = 15.1037 ANGLE = 23.8320 DIHED = 24.9666
+ 1-4 NB = 15.8614 1-4 EEL = -678.2412 VDWAALS = 2826.4265
+ EELEC = -21246.8871 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59717.0296
+ Density = 0.9934
+ DV/DL = -72.8400
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 302.60 PRESS = 0.0
+ Etot = -15428.3835 EKtot = 3590.5547 EPtot = -19018.9382
+ BOND = 15.1037 ANGLE = 23.8320 DIHED = 24.9666
+ 1-4 NB = 15.8614 1-4 EEL = -678.2412 VDWAALS = 2826.4265
+ EELEC = -21246.8871 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59717.0296
+ Density = 0.9934
+ DV/DL = -72.8400
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 299.20 PRESS = 0.0
+ Etot = -15544.3185 EKtot = 3550.2009 EPtot = -19094.5194
+ BOND = 16.8816 ANGLE = 24.7202 DIHED = 26.7133
+ 1-4 NB = 16.5743 1-4 EEL = -679.4898 VDWAALS = 2731.4823
+ EELEC = -21231.4012 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59316.0943
+ Density = 1.0001
+ DV/DL = -64.0943
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 299.20 PRESS = 0.0
+ Etot = -15544.3185 EKtot = 3550.2009 EPtot = -19094.5194
+ BOND = 16.8816 ANGLE = 24.7202 DIHED = 26.7133
+ 1-4 NB = 16.5743 1-4 EEL = -679.4898 VDWAALS = 2731.4823
+ EELEC = -21231.4012 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59316.0943
+ Density = 1.0001
+ DV/DL = -64.0943
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 298.51 PRESS = 0.0
+ Etot = -15416.5635 EKtot = 3542.0293 EPtot = -18958.5928
+ BOND = 20.6639 ANGLE = 32.0349 DIHED = 19.4560
+ 1-4 NB = 14.9934 1-4 EEL = -679.4574 VDWAALS = 2751.4694
+ EELEC = -21117.7531 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.3266
+ Density = 0.9879
+ DV/DL = -66.5481
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 298.51 PRESS = 0.0
+ Etot = -15416.5635 EKtot = 3542.0293 EPtot = -18958.5928
+ BOND = 20.6639 ANGLE = 32.0349 DIHED = 19.4560
+ 1-4 NB = 14.9934 1-4 EEL = -679.4574 VDWAALS = 2751.4694
+ EELEC = -21117.7531 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.3266
+ Density = 0.9879
+ DV/DL = -66.5481
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 295.39 PRESS = 0.0
+ Etot = -15573.6448 EKtot = 3504.9084 EPtot = -19078.5533
+ BOND = 21.2204 ANGLE = 20.3966 DIHED = 22.9442
+ 1-4 NB = 16.1150 1-4 EEL = -672.9324 VDWAALS = 2837.5806
+ EELEC = -21323.8777 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59654.4403
+ Density = 0.9945
+ DV/DL = -70.4558
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 295.39 PRESS = 0.0
+ Etot = -15573.6448 EKtot = 3504.9084 EPtot = -19078.5533
+ BOND = 21.2204 ANGLE = 20.3966 DIHED = 22.9442
+ 1-4 NB = 16.1150 1-4 EEL = -672.9324 VDWAALS = 2837.5806
+ EELEC = -21323.8777 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59654.4403
+ Density = 0.9945
+ DV/DL = -70.4558
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 302.69 PRESS = 0.0
+ Etot = -15523.0229 EKtot = 3591.5596 EPtot = -19114.5824
+ BOND = 19.4051 ANGLE = 41.2068 DIHED = 16.9904
+ 1-4 NB = 14.6962 1-4 EEL = -677.5541 VDWAALS = 2873.5884
+ EELEC = -21402.9154 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59662.6469
+ Density = 0.9943
+ DV/DL = -64.4902
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 302.69 PRESS = 0.0
+ Etot = -15523.0229 EKtot = 3591.5596 EPtot = -19114.5824
+ BOND = 19.4051 ANGLE = 41.2068 DIHED = 16.9904
+ 1-4 NB = 14.6962 1-4 EEL = -677.5541 VDWAALS = 2873.5884
+ EELEC = -21402.9154 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59662.6469
+ Density = 0.9943
+ DV/DL = -64.4902
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 296.50 PRESS = 0.0
+ Etot = -15488.3976 EKtot = 3518.1104 EPtot = -19006.5079
+ BOND = 24.9903 ANGLE = 21.9288 DIHED = 16.1252
+ 1-4 NB = 16.1856 1-4 EEL = -681.4552 VDWAALS = 2766.2884
+ EELEC = -21170.5711 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.4262
+ Density = 0.9854
+ DV/DL = -67.5714
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 296.50 PRESS = 0.0
+ Etot = -15488.3976 EKtot = 3518.1104 EPtot = -19006.5079
+ BOND = 24.9903 ANGLE = 21.9288 DIHED = 16.1252
+ 1-4 NB = 16.1856 1-4 EEL = -681.4552 VDWAALS = 2766.2884
+ EELEC = -21170.5711 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60204.4262
+ Density = 0.9854
+ DV/DL = -67.5714
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 297.37 PRESS = 0.0
+ Etot = -15536.9046 EKtot = 3528.4744 EPtot = -19065.3790
+ BOND = 16.7538 ANGLE = 26.6531 DIHED = 25.8069
+ 1-4 NB = 17.2793 1-4 EEL = -667.2021 VDWAALS = 2778.2890
+ EELEC = -21262.9589 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.6522
+ Density = 0.9893
+ DV/DL = -67.2095
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 297.37 PRESS = 0.0
+ Etot = -15536.9046 EKtot = 3528.4744 EPtot = -19065.3790
+ BOND = 16.7538 ANGLE = 26.6531 DIHED = 25.8069
+ 1-4 NB = 17.2793 1-4 EEL = -667.2021 VDWAALS = 2778.2890
+ EELEC = -21262.9589 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59963.6522
+ Density = 0.9893
+ DV/DL = -67.2095
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 297.77 PRESS = 0.0
+ Etot = -15479.3173 EKtot = 3533.1597 EPtot = -19012.4770
+ BOND = 25.4521 ANGLE = 29.4861 DIHED = 23.1349
+ 1-4 NB = 13.9658 1-4 EEL = -669.6208 VDWAALS = 2832.0607
+ EELEC = -21266.9558 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59678.6891
+ Density = 0.9940
+ DV/DL = -68.3321
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 297.77 PRESS = 0.0
+ Etot = -15479.3173 EKtot = 3533.1597 EPtot = -19012.4770
+ BOND = 25.4521 ANGLE = 29.4861 DIHED = 23.1349
+ 1-4 NB = 13.9658 1-4 EEL = -669.6208 VDWAALS = 2832.0607
+ EELEC = -21266.9558 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59678.6891
+ Density = 0.9940
+ DV/DL = -68.3321
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 299.55 PRESS = 0.0
+ Etot = -15494.8921 EKtot = 3554.2620 EPtot = -19049.1541
+ BOND = 17.1797 ANGLE = 24.6812 DIHED = 24.3005
+ 1-4 NB = 14.4964 1-4 EEL = -675.6477 VDWAALS = 2726.7344
+ EELEC = -21180.8986 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59978.2007
+ Density = 0.9891
+ DV/DL = -61.3350
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 299.55 PRESS = 0.0
+ Etot = -15494.8921 EKtot = 3554.2620 EPtot = -19049.1541
+ BOND = 17.1797 ANGLE = 24.6812 DIHED = 24.3005
+ 1-4 NB = 14.4964 1-4 EEL = -675.6477 VDWAALS = 2726.7344
+ EELEC = -21180.8986 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59978.2007
+ Density = 0.9891
+ DV/DL = -61.3350
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 300.82 PRESS = 0.0
+ Etot = -15431.1165 EKtot = 3569.4438 EPtot = -19000.5603
+ BOND = 23.6628 ANGLE = 22.7490 DIHED = 19.2519
+ 1-4 NB = 15.3078 1-4 EEL = -675.8653 VDWAALS = 2640.2907
+ EELEC = -21045.9571 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.0028
+ Density = 0.9877
+ DV/DL = -67.1519
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 300.82 PRESS = 0.0
+ Etot = -15431.1165 EKtot = 3569.4438 EPtot = -19000.5603
+ BOND = 23.6628 ANGLE = 22.7490 DIHED = 19.2519
+ 1-4 NB = 15.3078 1-4 EEL = -675.8653 VDWAALS = 2640.2907
+ EELEC = -21045.9571 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60063.0028
+ Density = 0.9877
+ DV/DL = -67.1519
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 301.95 PRESS = 0.0
+ Etot = -15381.2255 EKtot = 3582.8486 EPtot = -18964.0742
+ BOND = 19.5314 ANGLE = 24.0523 DIHED = 28.2239
+ 1-4 NB = 16.2016 1-4 EEL = -684.7865 VDWAALS = 2792.2056
+ EELEC = -21159.5026 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60593.4272
+ Density = 0.9790
+ DV/DL = -68.3537
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 301.95 PRESS = 0.0
+ Etot = -15381.2255 EKtot = 3582.8486 EPtot = -18964.0742
+ BOND = 19.5314 ANGLE = 24.0523 DIHED = 28.2239
+ 1-4 NB = 16.2016 1-4 EEL = -684.7865 VDWAALS = 2792.2056
+ EELEC = -21159.5026 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60593.4272
+ Density = 0.9790
+ DV/DL = -68.3537
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 299.93 PRESS = 0.0
+ Etot = -15454.3731 EKtot = 3558.7769 EPtot = -19013.1499
+ BOND = 17.4810 ANGLE = 24.3670 DIHED = 22.1839
+ 1-4 NB = 16.6981 1-4 EEL = -672.5560 VDWAALS = 2686.0425
+ EELEC = -21107.3665 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.7794
+ Density = 0.9904
+ DV/DL = -67.7653
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 299.93 PRESS = 0.0
+ Etot = -15454.3731 EKtot = 3558.7769 EPtot = -19013.1499
+ BOND = 17.4810 ANGLE = 24.3670 DIHED = 22.1839
+ 1-4 NB = 16.6981 1-4 EEL = -672.5560 VDWAALS = 2686.0425
+ EELEC = -21107.3665 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.7794
+ Density = 0.9904
+ DV/DL = -67.7653
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 295.53 PRESS = 0.0
+ Etot = -15641.4475 EKtot = 3506.5623 EPtot = -19148.0098
+ BOND = 18.7892 ANGLE = 20.3553 DIHED = 26.7305
+ 1-4 NB = 16.5233 1-4 EEL = -683.0877 VDWAALS = 2732.9428
+ EELEC = -21280.2632 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.2772
+ Density = 0.9859
+ DV/DL = -61.1580
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 295.53 PRESS = 0.0
+ Etot = -15641.4475 EKtot = 3506.5623 EPtot = -19148.0098
+ BOND = 18.7892 ANGLE = 20.3553 DIHED = 26.7305
+ 1-4 NB = 16.5233 1-4 EEL = -683.0877 VDWAALS = 2732.9428
+ EELEC = -21280.2632 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.2772
+ Density = 0.9859
+ DV/DL = -61.1580
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 300.37 PRESS = 0.0
+ Etot = -15613.1048 EKtot = 3564.0288 EPtot = -19177.1336
+ BOND = 17.2275 ANGLE = 21.3587 DIHED = 26.9194
+ 1-4 NB = 15.7538 1-4 EEL = -677.1971 VDWAALS = 2792.7397
+ EELEC = -21373.9355 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.8610
+ Density = 0.9911
+ DV/DL = -62.7680
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 300.37 PRESS = 0.0
+ Etot = -15613.1048 EKtot = 3564.0288 EPtot = -19177.1336
+ BOND = 17.2275 ANGLE = 21.3587 DIHED = 26.9194
+ 1-4 NB = 15.7538 1-4 EEL = -677.1971 VDWAALS = 2792.7397
+ EELEC = -21373.9355 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59854.8610
+ Density = 0.9911
+ DV/DL = -62.7680
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 302.69 PRESS = 0.0
+ Etot = -15527.6344 EKtot = 3591.5210 EPtot = -19119.1554
+ BOND = 27.7313 ANGLE = 21.6799 DIHED = 16.9783
+ 1-4 NB = 14.9363 1-4 EEL = -679.0075 VDWAALS = 2728.1117
+ EELEC = -21249.5855 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60368.1812
+ Density = 0.9827
+ DV/DL = -65.8033
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 302.69 PRESS = 0.0
+ Etot = -15527.6344 EKtot = 3591.5210 EPtot = -19119.1554
+ BOND = 27.7313 ANGLE = 21.6799 DIHED = 16.9783
+ 1-4 NB = 14.9363 1-4 EEL = -679.0075 VDWAALS = 2728.1117
+ EELEC = -21249.5855 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60368.1812
+ Density = 0.9827
+ DV/DL = -65.8033
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 297.67 PRESS = 0.0
+ Etot = -15426.3769 EKtot = 3532.0469 EPtot = -18958.4238
+ BOND = 30.4606 ANGLE = 34.5199 DIHED = 26.7466
+ 1-4 NB = 17.6480 1-4 EEL = -675.9097 VDWAALS = 2908.1619
+ EELEC = -21300.0511 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.8175
+ Density = 0.9872
+ DV/DL = -60.6100
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 297.67 PRESS = 0.0
+ Etot = -15426.3769 EKtot = 3532.0469 EPtot = -18958.4238
+ BOND = 30.4606 ANGLE = 34.5199 DIHED = 26.7466
+ 1-4 NB = 17.6480 1-4 EEL = -675.9097 VDWAALS = 2908.1619
+ EELEC = -21300.0511 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.8175
+ Density = 0.9872
+ DV/DL = -60.6100
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 305.46 PRESS = 0.0
+ Etot = -15398.3926 EKtot = 3624.4480 EPtot = -19022.8406
+ BOND = 18.2115 ANGLE = 26.8410 DIHED = 24.4004
+ 1-4 NB = 17.6390 1-4 EEL = -684.7524 VDWAALS = 2718.6034
+ EELEC = -21143.7834 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.8957
+ Density = 0.9919
+ DV/DL = -68.7423
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 305.46 PRESS = 0.0
+ Etot = -15398.3926 EKtot = 3624.4480 EPtot = -19022.8406
+ BOND = 18.2115 ANGLE = 26.8410 DIHED = 24.4004
+ 1-4 NB = 17.6390 1-4 EEL = -684.7524 VDWAALS = 2718.6034
+ EELEC = -21143.7834 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59806.8957
+ Density = 0.9919
+ DV/DL = -68.7423
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 299.86 PRESS = 0.0
+ Etot = -15474.4361 EKtot = 3558.0090 EPtot = -19032.4451
+ BOND = 28.5862 ANGLE = 26.6323 DIHED = 19.0967
+ 1-4 NB = 16.3622 1-4 EEL = -677.1603 VDWAALS = 2672.9917
+ EELEC = -21118.9540 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59601.3991
+ Density = 0.9953
+ DV/DL = -64.9175
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 299.86 PRESS = 0.0
+ Etot = -15474.4361 EKtot = 3558.0090 EPtot = -19032.4451
+ BOND = 28.5862 ANGLE = 26.6323 DIHED = 19.0967
+ 1-4 NB = 16.3622 1-4 EEL = -677.1603 VDWAALS = 2672.9917
+ EELEC = -21118.9540 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59601.3991
+ Density = 0.9953
+ DV/DL = -64.9175
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 291.63 PRESS = 0.0
+ Etot = -15561.6249 EKtot = 3460.3186 EPtot = -19021.9435
+ BOND = 21.8734 ANGLE = 26.3193 DIHED = 16.8635
+ 1-4 NB = 20.7657 1-4 EEL = -686.5768 VDWAALS = 2793.1940
+ EELEC = -21214.3826 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.5095
+ Density = 0.9874
+ DV/DL = -58.8952
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 291.63 PRESS = 0.0
+ Etot = -15561.6249 EKtot = 3460.3186 EPtot = -19021.9435
+ BOND = 21.8734 ANGLE = 26.3193 DIHED = 16.8635
+ 1-4 NB = 20.7657 1-4 EEL = -686.5768 VDWAALS = 2793.1940
+ EELEC = -21214.3826 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.5095
+ Density = 0.9874
+ DV/DL = -58.8952
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 297.00 PRESS = 0.0
+ Etot = -15529.9258 EKtot = 3524.0823 EPtot = -19054.0081
+ BOND = 27.5010 ANGLE = 19.2703 DIHED = 23.6435
+ 1-4 NB = 16.1713 1-4 EEL = -682.7209 VDWAALS = 2826.1135
+ EELEC = -21283.9869 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59383.8407
+ Density = 0.9990
+ DV/DL = -70.2496
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 297.00 PRESS = 0.0
+ Etot = -15529.9258 EKtot = 3524.0823 EPtot = -19054.0081
+ BOND = 27.5010 ANGLE = 19.2703 DIHED = 23.6435
+ 1-4 NB = 16.1713 1-4 EEL = -682.7209 VDWAALS = 2826.1135
+ EELEC = -21283.9869 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59383.8407
+ Density = 0.9990
+ DV/DL = -70.2496
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 298.81 PRESS = 0.0
+ Etot = -15522.7791 EKtot = 3545.5564 EPtot = -19068.3355
+ BOND = 29.1521 ANGLE = 25.0321 DIHED = 14.9536
+ 1-4 NB = 17.2518 1-4 EEL = -685.6092 VDWAALS = 2773.8119
+ EELEC = -21242.9279 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59624.5865
+ Density = 0.9949
+ DV/DL = -65.7296
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 298.81 PRESS = 0.0
+ Etot = -15522.7791 EKtot = 3545.5564 EPtot = -19068.3355
+ BOND = 29.1521 ANGLE = 25.0321 DIHED = 14.9536
+ 1-4 NB = 17.2518 1-4 EEL = -685.6092 VDWAALS = 2773.8119
+ EELEC = -21242.9279 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59624.5865
+ Density = 0.9949
+ DV/DL = -65.7296
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 302.02 PRESS = 0.0
+ Etot = -15436.0097 EKtot = 3583.6746 EPtot = -19019.6843
+ BOND = 17.2988 ANGLE = 29.3369 DIHED = 20.1764
+ 1-4 NB = 14.7199 1-4 EEL = -674.2673 VDWAALS = 2735.1817
+ EELEC = -21162.1307 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.9728
+ Density = 0.9895
+ DV/DL = -64.6187
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 302.02 PRESS = 0.0
+ Etot = -15436.0097 EKtot = 3583.6746 EPtot = -19019.6843
+ BOND = 17.2988 ANGLE = 29.3369 DIHED = 20.1764
+ 1-4 NB = 14.7199 1-4 EEL = -674.2673 VDWAALS = 2735.1817
+ EELEC = -21162.1307 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59950.9728
+ Density = 0.9895
+ DV/DL = -64.6187
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 299.46 PRESS = 0.0
+ Etot = -15483.9424 EKtot = 3553.2036 EPtot = -19037.1460
+ BOND = 25.7545 ANGLE = 26.6933 DIHED = 20.9852
+ 1-4 NB = 14.3717 1-4 EEL = -672.1657 VDWAALS = 2831.6494
+ EELEC = -21284.4345 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60314.4727
+ Density = 0.9836
+ DV/DL = -65.3460
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 299.46 PRESS = 0.0
+ Etot = -15483.9424 EKtot = 3553.2036 EPtot = -19037.1460
+ BOND = 25.7545 ANGLE = 26.6933 DIHED = 20.9852
+ 1-4 NB = 14.3717 1-4 EEL = -672.1657 VDWAALS = 2831.6494
+ EELEC = -21284.4345 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60314.4727
+ Density = 0.9836
+ DV/DL = -65.3460
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 298.47 PRESS = 0.0
+ Etot = -15499.1852 EKtot = 3541.4521 EPtot = -19040.6373
+ BOND = 25.0161 ANGLE = 19.9340 DIHED = 28.2911
+ 1-4 NB = 12.2772 1-4 EEL = -679.5314 VDWAALS = 2742.1593
+ EELEC = -21188.7836 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.4982
+ Density = 0.9923
+ DV/DL = -65.5272
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 298.47 PRESS = 0.0
+ Etot = -15499.1852 EKtot = 3541.4521 EPtot = -19040.6373
+ BOND = 25.0161 ANGLE = 19.9340 DIHED = 28.2911
+ 1-4 NB = 12.2772 1-4 EEL = -679.5314 VDWAALS = 2742.1593
+ EELEC = -21188.7836 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.4982
+ Density = 0.9923
+ DV/DL = -65.5272
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 295.42 PRESS = 0.0
+ Etot = -15499.5218 EKtot = 3505.2734 EPtot = -19004.7953
+ BOND = 17.3307 ANGLE = 20.4655 DIHED = 27.2680
+ 1-4 NB = 16.7539 1-4 EEL = -676.8463 VDWAALS = 2852.2912
+ EELEC = -21262.0583 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.4128
+ Density = 0.9886
+ DV/DL = -66.4972
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 295.42 PRESS = 0.0
+ Etot = -15499.5218 EKtot = 3505.2734 EPtot = -19004.7953
+ BOND = 17.3307 ANGLE = 20.4655 DIHED = 27.2680
+ 1-4 NB = 16.7539 1-4 EEL = -676.8463 VDWAALS = 2852.2912
+ EELEC = -21262.0583 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.4128
+ Density = 0.9886
+ DV/DL = -66.4972
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 296.10 PRESS = 0.0
+ Etot = -15542.7513 EKtot = 3513.4026 EPtot = -19056.1539
+ BOND = 21.0694 ANGLE = 22.8861 DIHED = 24.3753
+ 1-4 NB = 17.3549 1-4 EEL = -680.4770 VDWAALS = 2809.9229
+ EELEC = -21271.2855 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60262.1556
+ Density = 0.9844
+ DV/DL = -60.7840
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 296.10 PRESS = 0.0
+ Etot = -15542.7513 EKtot = 3513.4026 EPtot = -19056.1539
+ BOND = 21.0694 ANGLE = 22.8861 DIHED = 24.3753
+ 1-4 NB = 17.3549 1-4 EEL = -680.4770 VDWAALS = 2809.9229
+ EELEC = -21271.2855 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60262.1556
+ Density = 0.9844
+ DV/DL = -60.7840
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 300.21 PRESS = 0.0
+ Etot = -15658.2759 EKtot = 3562.1855 EPtot = -19220.4614
+ BOND = 22.8423 ANGLE = 18.7826 DIHED = 31.0568
+ 1-4 NB = 15.6592 1-4 EEL = -680.2141 VDWAALS = 2784.0377
+ EELEC = -21412.6259 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59463.7813
+ Density = 0.9976
+ DV/DL = -65.8568
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 300.21 PRESS = 0.0
+ Etot = -15658.2759 EKtot = 3562.1855 EPtot = -19220.4614
+ BOND = 22.8423 ANGLE = 18.7826 DIHED = 31.0568
+ 1-4 NB = 15.6592 1-4 EEL = -680.2141 VDWAALS = 2784.0377
+ EELEC = -21412.6259 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59463.7813
+ Density = 0.9976
+ DV/DL = -65.8568
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 290.07 PRESS = 0.0
+ Etot = -15728.9546 EKtot = 3441.7856 EPtot = -19170.7402
+ BOND = 22.2622 ANGLE = 24.0065 DIHED = 19.5583
+ 1-4 NB = 14.8400 1-4 EEL = -673.7466 VDWAALS = 2770.5281
+ EELEC = -21348.1887 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59301.8934
+ Density = 1.0004
+ DV/DL = -72.7322
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 290.07 PRESS = 0.0
+ Etot = -15728.9546 EKtot = 3441.7856 EPtot = -19170.7402
+ BOND = 22.2622 ANGLE = 24.0065 DIHED = 19.5583
+ 1-4 NB = 14.8400 1-4 EEL = -673.7466 VDWAALS = 2770.5281
+ EELEC = -21348.1887 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59301.8934
+ Density = 1.0004
+ DV/DL = -72.7322
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 298.82 PRESS = 0.0
+ Etot = -15652.2765 EKtot = 3545.6436 EPtot = -19197.9200
+ BOND = 26.2968 ANGLE = 21.8340 DIHED = 21.7510
+ 1-4 NB = 16.0338 1-4 EEL = -679.5578 VDWAALS = 2852.0019
+ EELEC = -21456.2797 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58992.3457
+ Density = 1.0056
+ DV/DL = -73.5334
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 298.82 PRESS = 0.0
+ Etot = -15652.2765 EKtot = 3545.6436 EPtot = -19197.9200
+ BOND = 26.2968 ANGLE = 21.8340 DIHED = 21.7510
+ 1-4 NB = 16.0338 1-4 EEL = -679.5578 VDWAALS = 2852.0019
+ EELEC = -21456.2797 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58992.3457
+ Density = 1.0056
+ DV/DL = -73.5334
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 291.38 PRESS = 0.0
+ Etot = -15739.1185 EKtot = 3457.3911 EPtot = -19196.5096
+ BOND = 16.2716 ANGLE = 16.3034 DIHED = 16.3833
+ 1-4 NB = 15.3980 1-4 EEL = -678.5028 VDWAALS = 2847.4607
+ EELEC = -21429.8239 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59933.1423
+ Density = 0.9898
+ DV/DL = -63.1304
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 291.38 PRESS = 0.0
+ Etot = -15739.1185 EKtot = 3457.3911 EPtot = -19196.5096
+ BOND = 16.2716 ANGLE = 16.3034 DIHED = 16.3833
+ 1-4 NB = 15.3980 1-4 EEL = -678.5028 VDWAALS = 2847.4607
+ EELEC = -21429.8239 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59933.1423
+ Density = 0.9898
+ DV/DL = -63.1304
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 297.23 PRESS = 0.0
+ Etot = -15514.3147 EKtot = 3526.8066 EPtot = -19041.1213
+ BOND = 28.0377 ANGLE = 28.5720 DIHED = 27.6945
+ 1-4 NB = 16.8381 1-4 EEL = -680.9865 VDWAALS = 2700.1698
+ EELEC = -21161.4469 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60022.9392
+ Density = 0.9883
+ DV/DL = -61.2097
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 297.23 PRESS = 0.0
+ Etot = -15514.3147 EKtot = 3526.8066 EPtot = -19041.1213
+ BOND = 28.0377 ANGLE = 28.5720 DIHED = 27.6945
+ 1-4 NB = 16.8381 1-4 EEL = -680.9865 VDWAALS = 2700.1698
+ EELEC = -21161.4469 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60022.9392
+ Density = 0.9883
+ DV/DL = -61.2097
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 302.34 PRESS = 0.0
+ Etot = -15482.9055 EKtot = 3587.4678 EPtot = -19070.3732
+ BOND = 15.5953 ANGLE = 15.9024 DIHED = 29.7577
+ 1-4 NB = 18.2000 1-4 EEL = -684.1774 VDWAALS = 2743.5294
+ EELEC = -21209.1805 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59536.4693
+ Density = 0.9964
+ DV/DL = -65.4494
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 302.34 PRESS = 0.0
+ Etot = -15482.9055 EKtot = 3587.4678 EPtot = -19070.3732
+ BOND = 15.5953 ANGLE = 15.9024 DIHED = 29.7577
+ 1-4 NB = 18.2000 1-4 EEL = -684.1774 VDWAALS = 2743.5294
+ EELEC = -21209.1805 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59536.4693
+ Density = 0.9964
+ DV/DL = -65.4494
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 300.03 PRESS = 0.0
+ Etot = -15531.2506 EKtot = 3560.0596 EPtot = -19091.3102
+ BOND = 28.4416 ANGLE = 25.1274 DIHED = 23.6091
+ 1-4 NB = 15.4073 1-4 EEL = -677.5430 VDWAALS = 2613.3111
+ EELEC = -21119.6637 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59880.9071
+ Density = 0.9907
+ DV/DL = -72.3112
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 300.03 PRESS = 0.0
+ Etot = -15531.2506 EKtot = 3560.0596 EPtot = -19091.3102
+ BOND = 28.4416 ANGLE = 25.1274 DIHED = 23.6091
+ 1-4 NB = 15.4073 1-4 EEL = -677.5430 VDWAALS = 2613.3111
+ EELEC = -21119.6637 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59880.9071
+ Density = 0.9907
+ DV/DL = -72.3112
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.16 PRESS = 0.0
+ Etot = -15474.8673 EKtot = 3537.8267 EPtot = -19012.6940
+ BOND = 26.1790 ANGLE = 27.4697 DIHED = 24.8703
+ 1-4 NB = 14.9787 1-4 EEL = -673.7130 VDWAALS = 2719.3666
+ EELEC = -21151.8453 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.8241
+ Density = 0.9857
+ DV/DL = -70.4988
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 298.16 PRESS = 0.0
+ Etot = -15474.8673 EKtot = 3537.8267 EPtot = -19012.6940
+ BOND = 26.1790 ANGLE = 27.4697 DIHED = 24.8703
+ 1-4 NB = 14.9787 1-4 EEL = -673.7130 VDWAALS = 2719.3666
+ EELEC = -21151.8453 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60186.8241
+ Density = 0.9857
+ DV/DL = -70.4988
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.64 PRESS = 0.0
+ Etot = -15531.9486 EKtot = 3531.6587 EPtot = -19063.6073
+ BOND = 21.2483 ANGLE = 24.0270 DIHED = 23.1831
+ 1-4 NB = 15.6551 1-4 EEL = -678.1498 VDWAALS = 2780.7302
+ EELEC = -21250.3012 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.2520
+ Density = 0.9900
+ DV/DL = -65.5422
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.96 PRESS = 0.0
+ Etot = 81.4501 EKtot = 47.0077 EPtot = 65.5848
+ BOND = 4.1167 ANGLE = 4.0422 DIHED = 3.8395
+ 1-4 NB = 1.4938 1-4 EEL = 4.3844 VDWAALS = 67.7605
+ EELEC = 107.1475 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 331.9582
+ Density = 0.0055
+ DV/DL = 4.1589
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.64 PRESS = 0.0
+ Etot = -15531.9486 EKtot = 3531.6587 EPtot = -19063.6073
+ BOND = 21.2483 ANGLE = 24.0270 DIHED = 23.1831
+ 1-4 NB = 15.6551 1-4 EEL = -678.1498 VDWAALS = 2780.7302
+ EELEC = -21250.3012 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59923.2520
+ Density = 0.9900
+ DV/DL = -65.5422
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.96 PRESS = 0.0
+ Etot = 81.4501 EKtot = 47.0077 EPtot = 65.5848
+ BOND = 4.1167 ANGLE = 4.0422 DIHED = 3.8395
+ 1-4 NB = 1.4938 1-4 EEL = 4.3844 VDWAALS = 67.7605
+ EELEC = 107.1475 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 331.9582
+ Density = 0.0055
+ DV/DL = 4.1589
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.96 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -64.8861
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -64.8861
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 500000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.45 PRESS = 0.0
+ Etot = -15530.9873 EKtot = 3529.4049 EPtot = -19060.3922
+ BOND = 21.4168 ANGLE = 24.1389 DIHED = 22.4872
+ 1-4 NB = 15.5949 1-4 EEL = -678.6935 VDWAALS = 2783.2518
+ EELEC = -21248.5883 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60047.0008
+ Density = 0.9880
+ DV/DL = -65.8643
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.91 PRESS = 0.0
+ Etot = 151.2364 EKtot = 58.2214 EPtot = 113.8470
+ BOND = 4.1578 ANGLE = 3.9871 DIHED = 3.8038
+ 1-4 NB = 1.4524 1-4 EEL = 4.4013 VDWAALS = 79.8150
+ EELEC = 171.2084 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 372.0191
+ Density = 0.0061
+ DV/DL = 4.2814
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 500000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.45 PRESS = 0.0
+ Etot = -15530.9873 EKtot = 3529.4049 EPtot = -19060.3922
+ BOND = 21.4168 ANGLE = 24.1389 DIHED = 22.4872
+ 1-4 NB = 15.5949 1-4 EEL = -678.6935 VDWAALS = 2783.2518
+ EELEC = -21248.5883 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60047.0008
+ Density = 0.9880
+ DV/DL = -65.8643
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.91 PRESS = 0.0
+ Etot = 151.2364 EKtot = 58.2214 EPtot = 113.8470
+ BOND = 4.1578 ANGLE = 3.9871 DIHED = 3.8038
+ 1-4 NB = 1.4524 1-4 EEL = 4.4013 VDWAALS = 79.8150
+ EELEC = 171.2084 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 372.0191
+ Density = 0.0061
+ DV/DL = 4.2814
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 500000 STEPS
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.91 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -65.2053
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -65.2053
+ ------------------------------------------------------------------------------
+
+| MC Barostat: 5000 volume changes attempted.
+| MC Barostat: 2143 changes successful ( 42.86%)
+ ------------------------------------------------------------------------------
+
+--------------------------------------------------------------------------------
+ 5. TIMINGS
+--------------------------------------------------------------------------------
+
+| NonSetup CPU Time in Major Routines:
+|
+| Routine Sec %
+| ------------------------------
+| Nonbond 205.04 80.36
+| Bond 0.00 0.00
+| Angle 0.00 0.00
+| Dihedral 0.00 0.00
+| Shake 4.51 1.77
+| RunMD 43.51 17.05
+| Other 2.08 0.82
+| ------------------------------
+| Total 255.14
+
+| PME Nonbond Pairlist CPU Time:
+|
+| Routine Sec %
+| ---------------------------------
+| Set Up Cit 0.00 0.00
+| Build List 0.00 0.00
+| ---------------------------------
+| Total 0.00 0.00
+
+| PME Direct Force CPU Time:
+|
+| Routine Sec %
+| ---------------------------------
+| NonBonded Calc 0.00 0.00
+| Exclude Masked 0.00 0.00
+| Other 0.40 0.16
+| ---------------------------------
+| Total 0.40 0.16
+
+| PME Reciprocal Force CPU Time:
+|
+| Routine Sec %
+| ---------------------------------
+| 1D bspline 0.00 0.00
+| Grid Charges 0.00 0.00
+| Scalar Sum 0.00 0.00
+| Gradient Sum 0.00 0.00
+| FFT 0.00 0.00
+| ---------------------------------
+| Total 0.00 0.00
+
+| Final Performance Info:
+| -----------------------------------------------------
+| Average timings for last 31000 steps:
+| Elapsed(s) = 16.26 Per Step(ms) = 0.52
+| ns/day = 329.46 seconds/ns = 262.25
+|
+| Average timings for all steps:
+| Elapsed(s) = 256.50 Per Step(ms) = 0.51
+| ns/day = 336.84 seconds/ns = 256.50
+| -----------------------------------------------------
+
+| Setup CPU time: 0.96 seconds
+| NonSetup CPU time: 255.14 seconds
+| Total CPU time: 256.10 seconds 0.07 hours
+
+| Setup wall time: 1 seconds
+| NonSetup wall time: 257 seconds
+| Total wall time: 258 seconds 0.07 hours
diff --git a/src/alchemtest/amber/simplesolvated/charge/1.00/ti-1.00.out b/src/alchemtest/amber/simplesolvated/charge/1.00/ti-1.00.out
new file mode 100644
index 0000000..52b31be
--- /dev/null
+++ b/src/alchemtest/amber/simplesolvated/charge/1.00/ti-1.00.out
@@ -0,0 +1,15251 @@
+
+ -------------------------------------------------------
+ Amber 16 PMEMD 2016
+ -------------------------------------------------------
+
+| PMEMD implementation of SANDER, Release 16
+
+| Run on 09/25/2017 at 15:28:01
+
+| Executable path: /software/amber16_latest_patched/bin/pmemd.cuda
+| Working directory: /free_energy/17124-1~18637-1/solvated/charge/1.00
+| Hostname: stxcompute010
+
+ [-O]verwriting output
+
+File Assignments:
+| MDIN: ti.in
+| MDOUT: ti-1.00.out
+| INPCRD: heat-1.00.rst7
+| PARM: ti.parm7
+| RESTRT: ti-1.00.rst7
+| REFC: heat-1.00.rst7
+| MDVEL: mdvel
+| MDEN: ti-1.00.en
+| MDCRD: ti-1.00.nc
+| MDINFO: ti-1.00.info
+| MDFRC: mdfrc
+
+
+ Here is the input file:
+
+TI/FEP, NpT, charge transformation
+ &cntrl
+ ! please adjust namelist parameters to your needs!
+
+ ! parameters for general MD
+ imin = 0, nstlim = 500000, irest = 1, ntx = 5, dt = 0.002,
+ ntt = 3, temp0 = 298.0, gamma_ln = 2.0, ig = -1,
+ ntb = 2,
+ ntp = 1, barostat = 2, pres0 = 1.01325, taup = 2.0,
+ ntwe = 1000, ntwx = 10000, ntpr = 1000, ntwr = 50000, ntave = 50000,
+ ioutfm = 1, iwrap = 1, ntxo = 2,
+
+ ! parameters for alchemical free energy simulation
+ ntc = 2, ntf = 1,
+ noshakemask = ':1,2',
+
+ icfe = 1, ifsc = 0, clambda = 1.00, scalpha = 0.5, scbeta = 12.0,
+ ifmbar = 0, bar_intervall = 500, bar_l_min = 0.0, bar_l_max = 1.0,
+ bar_l_incr = 0.1, ! ntpr = bar_intervall for alchemical analysis tool
+
+ timask1=':1', timask2=':2',
+scmask1='',
+scmask2='',
+ crgmask = '',
+ /
+ &ewald
+ /
+
+
+Note: ig = -1. Setting random seed to 305667 based on wallclock time in
+ microseconds.
+| irandom = 1, using AMBER's internal random number generator (default).
+
+|--------------------- INFORMATION ----------------------
+| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
+| Version 16.0.0
+|
+| 02/25/2016
+|
+| Implementation by:
+| Ross C. Walker (SDSC)
+| Scott Le Grand (nVIDIA)
+|
+| Precision model in use:
+| [SPFP] - Single Precision Forces, 64-bit Fixed Point
+| Accumulation. (Default)
+|
+|--------------------------------------------------------
+
+|----------------- CITATION INFORMATION -----------------
+|
+| When publishing work that utilized the CUDA version
+| of AMBER, please cite the following in addition to
+| the regular AMBER citations:
+|
+| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan
+| Poole; Scott Le Grand; Ross C. Walker "Routine
+| microsecond molecular dynamics simulations with
+| AMBER - Part II: Particle Mesh Ewald", J. Chem.
+| Theory Comput., 2013, 9 (9), pp3878-3888,
+| DOI: 10.1021/ct400314y.
+|
+| - Andreas W. Goetz; Mark J. Williamson; Dong Xu;
+| Duncan Poole; Scott Le Grand; Ross C. Walker
+| "Routine microsecond molecular dynamics simulations
+| with AMBER - Part I: Generalized Born", J. Chem.
+| Theory Comput., 2012, 8 (5), pp1542-1555.
+|
+| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker
+| "SPFP: Speed without compromise - a mixed precision
+| model for GPU accelerated molecular dynamics
+| simulations.", Comp. Phys. Comm., 2013, 184
+| pp374-380, DOI: 10.1016/j.cpc.2012.09.022
+|
+|--------------------------------------------------------
+
+|------------------- GPU DEVICE INFO --------------------
+|
+| CUDA_VISIBLE_DEVICES: 1
+| CUDA Capable Devices Detected: 1
+| CUDA Device ID in use: 0
+| CUDA Device Name: GeForce GTX 1080 Ti
+| CUDA Device Global Mem Size: 11172 MB
+| CUDA Device Num Multiprocessors: 28
+| CUDA Device Core Freq: 1.58 GHz
+|
+|--------------------------------------------------------
+
+
+| Conditional Compilation Defines Used:
+| PUBFFT
+| BINTRAJ
+| CUDA
+| EMIL
+
+| Largest sphere to fit in unit cell has radius = 17.062
+
+| New format PARM file being parsed.
+| Version = 1.000 Date = 09/25/17 Time = 14:56:00
+
+| Note: 1-4 EEL scale factors are being read from the topology file.
+
+| Note: 1-4 VDW scale factors are being read from the topology file.
+| Duplicated 0 dihedrals
+
+| Duplicated 0 dihedrals
+
+--------------------------------------------------------------------------------
+ 1. RESOURCE USE:
+--------------------------------------------------------------------------------
+
+ getting box info from netcdf restart file
+ NATOM = 5986 NTYPES = 15 NBONH = 5926 MBONA = 62
+ NTHETH = 94 MTHETA = 84 NPHIH = 149 MPHIA = 130
+ NHPARM = 0 NPARM = 0 NNB = 8354 NRES = 1962
+ NBONA = 62 NTHETA = 84 NPHIA = 130 NUMBND = 20
+ NUMANG = 30 NPTRA = 21 NATYP = 16 NPHB = 1
+ IFBOX = 1 NMXRS = 53 IFCAP = 0 NEXTRA = 0
+ NCOPY = 0
+
+| Coordinate Index Table dimensions: 9 9 7
+| Direct force subcell size = 4.5418 4.7790 4.8749
+
+ BOX TYPE: RECTILINEAR
+
+--------------------------------------------------------------------------------
+ 2. CONTROL DATA FOR THE RUN
+--------------------------------------------------------------------------------
+
+INT
+
+General flags:
+ imin = 0, nmropt = 0
+
+Nature and format of input:
+ ntx = 5, irest = 1, ntrx = 1
+
+Nature and format of output:
+ ntxo = 2, ntpr = 1000, ntrx = 1, ntwr = 50000
+ iwrap = 1, ntwx = 10000, ntwv = 0, ntwe = 1000
+ ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
+
+Potential function:
+ ntf = 1, ntb = 2, igb = 0, nsnb = 25
+ ipol = 0, gbsa = 0, iesp = 0
+ dielc = 1.00000, cut = 8.00000, intdiel = 1.00000
+
+Frozen or restrained atoms:
+ ibelly = 0, ntr = 0
+
+Molecular dynamics:
+ nstlim = 500000, nscm = 1000, nrespa = 1
+ t = 0.00000, dt = 0.00200, vlimit = -1.00000
+
+Langevin dynamics temperature regulation:
+ ig = 305667
+ temp0 = 298.00000, tempi = 0.00000, gamma_ln= 2.00000
+
+Pressure regulation:
+ ntp = 1
+ pres0 = 1.01325, comp = 44.60000, taup = 2.00000
+ Monte-Carlo Barostat:
+ mcbarint = 100
+
+SHAKE:
+ ntc = 2, jfastw = 0
+ tol = 0.00001
+
+Free energy options:
+ icfe = 1, ifsc = 0, klambda = 1
+ clambda = 1.0000, scalpha = 0.5000, scbeta = 12.0000
+ sceeorder = 2
+ dynlmb = 0.0000 logdvdl = 0
+
+| Intermolecular bonds treatment:
+| no_intermolecular_bonds = 1
+
+| Energy averages sample interval:
+| ene_avg_sampling = 1
+
+Ewald parameters:
+ verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
+ vdwmeth = 1, eedmeth = 1, netfrc = 1
+ Box X = 40.877 Box Y = 43.011 Box Z = 34.124
+ Alpha = 90.000 Beta = 90.000 Gamma = 90.000
+ NFFT1 = 48 NFFT2 = 48 NFFT3 = 36
+ Cutoff= 8.000 Tol =0.100E-04
+ Ewald Coefficient = 0.34864
+ Interpolation order = 4
+ TI Mask 1 :1; matches 53 atoms
+ TI Mask 2 :2; matches 53 atoms
+ TI region 1: 5933 atoms
+ TI region 2: 5933 atoms
+ Checking for mismatched coordinates.
+ Noshake mask :1,2; matches 106 atoms.
+| MONTE CARLO BAROSTAT IMPORTANT NOTE:
+| The Monte-Carlo barostat does not require the virial to adjust the system volume.
+| Since it is an expensive calculation, it is skipped for efficiency. A side-effect
+| is that the reported pressure is always 0 because it is not calculated.
+
+--------------------------------------------------------------------------------
+ 3. ATOMIC COORDINATES AND VELOCITIES
+--------------------------------------------------------------------------------
+
+INT
+ begin time read from input coords = 20.000 ps
+
+
+ Number of triangulated 3-point waters found: 1960
+ Removing shake constraints from C30 INT 1 -- H52 INT 1
+ Removing shake constraints from C30 INT 1 -- H53 INT 1
+ Removing shake constraints from C30 INT 1 -- H51 INT 1
+ Removing shake constraints from C26 INT 1 -- H47 INT 1
+ Removing shake constraints from C26 INT 1 -- H48 INT 1
+ Removing shake constraints from C26 INT 1 -- H49 INT 1
+ Removing shake constraints from C24 INT 1 -- H46 INT 1
+ Removing shake constraints from N27 INT 1 -- H50 INT 1
+ Removing shake constraints from C21 INT 1 -- H45 INT 1
+ Removing shake constraints from C20 INT 1 -- H42 INT 1
+ Removing shake constraints from C20 INT 1 -- H43 INT 1
+ Removing shake constraints from C20 INT 1 -- H44 INT 1
+ Removing shake constraints from C16 INT 1 -- H40 INT 1
+ Removing shake constraints from C16 INT 1 -- H41 INT 1
+ Removing shake constraints from N13 INT 1 -- H39 INT 1
+ Removing shake constraints from N9 INT 1 -- H38 INT 1
+ Removing shake constraints from N9 INT 1 -- H37 INT 1
+ Removing shake constraints from C7 INT 1 -- H36 INT 1
+ Removing shake constraints from C2 INT 1 -- H34 INT 1
+ Removing shake constraints from C2 INT 1 -- H35 INT 1
+ Removing shake constraints from C1 INT 1 -- H31 INT 1
+ Removing shake constraints from C1 INT 1 -- H32 INT 1
+ Removing shake constraints from C1 INT 1 -- H33 INT 1
+ Removing shake constraints from C30 L1 2 -- H52 L1 2
+ Removing shake constraints from C30 L1 2 -- H53 L1 2
+ Removing shake constraints from C30 L1 2 -- H51 L1 2
+ Removing shake constraints from C26 L1 2 -- H47 L1 2
+ Removing shake constraints from C26 L1 2 -- H48 L1 2
+ Removing shake constraints from C26 L1 2 -- H49 L1 2
+ Removing shake constraints from C24 L1 2 -- H46 L1 2
+ Removing shake constraints from N27 L1 2 -- H50 L1 2
+ Removing shake constraints from C21 L1 2 -- H45 L1 2
+ Removing shake constraints from C20 L1 2 -- H42 L1 2
+ Removing shake constraints from C20 L1 2 -- H43 L1 2
+ Removing shake constraints from C20 L1 2 -- H44 L1 2
+ Removing shake constraints from C16 L1 2 -- H40 L1 2
+ Removing shake constraints from C16 L1 2 -- H41 L1 2
+ Removing shake constraints from N13 L1 2 -- H39 L1 2
+ Removing shake constraints from N9 L1 2 -- H38 L1 2
+ Removing shake constraints from N9 L1 2 -- H37 L1 2
+ Removing shake constraints from C7 L1 2 -- H36 L1 2
+ Removing shake constraints from C2 L1 2 -- H34 L1 2
+ Removing shake constraints from C2 L1 2 -- H35 L1 2
+ Removing shake constraints from C1 L1 2 -- H31 L1 2
+ Removing shake constraints from C1 L1 2 -- H32 L1 2
+ Removing shake constraints from C1 L1 2 -- H33 L1 2
+ Number of shake restraints removed: 46
+
+ Sum of charges for TI region 1 = 0.00001100
+ Forcing neutrality...
+
+
+ Sum of charges for TI region 2 = -0.00001000
+ Forcing neutrality...
+
+| Dynamic Memory, Types Used:
+| Reals 428736
+| Integers 234688
+
+| Nonbonded Pairs Initial Allocation: 999811
+
+| GPU memory information (estimate):
+| KB of GPU memory in use: 34113
+| KB of CPU memory in use: 8001
+
+--------------------------------------------------------------------------------
+ 4. RESULTS
+--------------------------------------------------------------------------------
+
+ ---------------------------------------------------
+ APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
+ using 5000.0 points per unit in tabled values
+ TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
+| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
+| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960
+ ---------------------------------------------------
+|---------------------------------------------------
+| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
+| with 50.0 points per unit in tabled values
+| Relative Error Limit not exceeded for r .gt. 2.47
+| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
+| with 50.0 points per unit in tabled values
+| Relative Error Limit not exceeded for r .gt. 2.89
+|---------------------------------------------------
+
+| TI region 1
+
+
+ NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 276.63 PRESS = 0.0
+ Etot = -16379.4069 EKtot = 3282.3574 EPtot = -19661.7643
+ BOND = 27.6663 ANGLE = 24.1461 DIHED = 23.2982
+ 1-4 NB = 18.6920 1-4 EEL = -700.3529 VDWAALS = 3011.3980
+ EELEC = -22066.6118 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60681.4822
+ Density = 0.9776
+ DV/DL = -67.7077
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 1000 TIME(PS) = 22.000 TEMP(K) = 276.63 PRESS = 0.0
+ Etot = -16379.4069 EKtot = 3282.3574 EPtot = -19661.7643
+ BOND = 27.6663 ANGLE = 24.1461 DIHED = 23.2982
+ 1-4 NB = 18.6920 1-4 EEL = -700.3529 VDWAALS = 3011.3980
+ EELEC = -22066.6118 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60681.4822
+ Density = 0.9776
+ DV/DL = -67.7077
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 293.58 PRESS = 0.0
+ Etot = -15592.1003 EKtot = 3483.4851 EPtot = -19075.5854
+ BOND = 29.8103 ANGLE = 22.6014 DIHED = 19.2986
+ 1-4 NB = 15.4038 1-4 EEL = -693.9435 VDWAALS = 2673.7348
+ EELEC = -21142.4908 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.9400
+ Density = 0.9892
+ DV/DL = -71.1075
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 2000 TIME(PS) = 24.000 TEMP(K) = 293.58 PRESS = 0.0
+ Etot = -15592.1003 EKtot = 3483.4851 EPtot = -19075.5854
+ BOND = 29.8103 ANGLE = 22.6014 DIHED = 19.2986
+ 1-4 NB = 15.4038 1-4 EEL = -693.9435 VDWAALS = 2673.7348
+ EELEC = -21142.4908 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.9400
+ Density = 0.9892
+ DV/DL = -71.1075
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 299.22 PRESS = 0.0
+ Etot = -15584.1847 EKtot = 3550.3918 EPtot = -19134.5766
+ BOND = 18.2906 ANGLE = 26.7511 DIHED = 23.2008
+ 1-4 NB = 14.8159 1-4 EEL = -692.7289 VDWAALS = 2707.1876
+ EELEC = -21232.0936 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.3013
+ Density = 0.9893
+ DV/DL = -72.7944
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 3000 TIME(PS) = 26.000 TEMP(K) = 299.22 PRESS = 0.0
+ Etot = -15584.1847 EKtot = 3550.3918 EPtot = -19134.5766
+ BOND = 18.2906 ANGLE = 26.7511 DIHED = 23.2008
+ 1-4 NB = 14.8159 1-4 EEL = -692.7289 VDWAALS = 2707.1876
+ EELEC = -21232.0936 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.3013
+ Density = 0.9893
+ DV/DL = -72.7944
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 293.06 PRESS = 0.0
+ Etot = -15666.2252 EKtot = 3477.2998 EPtot = -19143.5250
+ BOND = 21.5268 ANGLE = 24.6135 DIHED = 20.2950
+ 1-4 NB = 16.9458 1-4 EEL = -687.7484 VDWAALS = 2798.5789
+ EELEC = -21337.7366 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59456.8869
+ Density = 0.9978
+ DV/DL = -72.8474
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 4000 TIME(PS) = 28.000 TEMP(K) = 293.06 PRESS = 0.0
+ Etot = -15666.2252 EKtot = 3477.2998 EPtot = -19143.5250
+ BOND = 21.5268 ANGLE = 24.6135 DIHED = 20.2950
+ 1-4 NB = 16.9458 1-4 EEL = -687.7484 VDWAALS = 2798.5789
+ EELEC = -21337.7366 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59456.8869
+ Density = 0.9978
+ DV/DL = -72.8474
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 301.18 PRESS = 0.0
+ Etot = -15513.9514 EKtot = 3573.6155 EPtot = -19087.5669
+ BOND = 21.4666 ANGLE = 18.7335 DIHED = 20.0623
+ 1-4 NB = 16.9843 1-4 EEL = -693.2403 VDWAALS = 2765.9881
+ EELEC = -21237.5614 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.3862
+ Density = 0.9892
+ DV/DL = -78.8549
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 5000 TIME(PS) = 30.000 TEMP(K) = 301.18 PRESS = 0.0
+ Etot = -15513.9514 EKtot = 3573.6155 EPtot = -19087.5669
+ BOND = 21.4666 ANGLE = 18.7335 DIHED = 20.0623
+ 1-4 NB = 16.9843 1-4 EEL = -693.2403 VDWAALS = 2765.9881
+ EELEC = -21237.5614 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59973.3862
+ Density = 0.9892
+ DV/DL = -78.8549
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 294.05 PRESS = 0.0
+ Etot = -15548.6676 EKtot = 3489.0852 EPtot = -19037.7528
+ BOND = 24.7649 ANGLE = 28.6174 DIHED = 20.3009
+ 1-4 NB = 17.6039 1-4 EEL = -688.0339 VDWAALS = 2708.4225
+ EELEC = -21149.4285 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.9243
+ Density = 0.9827
+ DV/DL = -72.2947
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 6000 TIME(PS) = 32.000 TEMP(K) = 294.05 PRESS = 0.0
+ Etot = -15548.6676 EKtot = 3489.0852 EPtot = -19037.7528
+ BOND = 24.7649 ANGLE = 28.6174 DIHED = 20.3009
+ 1-4 NB = 17.6039 1-4 EEL = -688.0339 VDWAALS = 2708.4225
+ EELEC = -21149.4285 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60364.9243
+ Density = 0.9827
+ DV/DL = -72.2947
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 294.31 PRESS = 0.0
+ Etot = -15532.7648 EKtot = 3492.1201 EPtot = -19024.8849
+ BOND = 22.2604 ANGLE = 24.7765 DIHED = 18.6197
+ 1-4 NB = 16.0842 1-4 EEL = -695.7627 VDWAALS = 2751.2984
+ EELEC = -21162.1615 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60293.8175
+ Density = 0.9839
+ DV/DL = -66.0139
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 7000 TIME(PS) = 34.000 TEMP(K) = 294.31 PRESS = 0.0
+ Etot = -15532.7648 EKtot = 3492.1201 EPtot = -19024.8849
+ BOND = 22.2604 ANGLE = 24.7765 DIHED = 18.6197
+ 1-4 NB = 16.0842 1-4 EEL = -695.7627 VDWAALS = 2751.2984
+ EELEC = -21162.1615 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60293.8175
+ Density = 0.9839
+ DV/DL = -66.0139
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 295.05 PRESS = 0.0
+ Etot = -15512.9514 EKtot = 3500.8665 EPtot = -19013.8179
+ BOND = 24.8342 ANGLE = 22.0505 DIHED = 21.6777
+ 1-4 NB = 15.0226 1-4 EEL = -684.0059 VDWAALS = 2733.9631
+ EELEC = -21147.3601 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60557.6440
+ Density = 0.9796
+ DV/DL = -74.9622
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 8000 TIME(PS) = 36.000 TEMP(K) = 295.05 PRESS = 0.0
+ Etot = -15512.9514 EKtot = 3500.8665 EPtot = -19013.8179
+ BOND = 24.8342 ANGLE = 22.0505 DIHED = 21.6777
+ 1-4 NB = 15.0226 1-4 EEL = -684.0059 VDWAALS = 2733.9631
+ EELEC = -21147.3601 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60557.6440
+ Density = 0.9796
+ DV/DL = -74.9622
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 296.63 PRESS = 0.0
+ Etot = -15420.0032 EKtot = 3519.6499 EPtot = -18939.6531
+ BOND = 23.2118 ANGLE = 18.2602 DIHED = 26.6520
+ 1-4 NB = 12.1547 1-4 EEL = -682.3681 VDWAALS = 2726.2455
+ EELEC = -21063.8093 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60775.6776
+ Density = 0.9761
+ DV/DL = -75.8636
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 9000 TIME(PS) = 38.000 TEMP(K) = 296.63 PRESS = 0.0
+ Etot = -15420.0035 EKtot = 3519.6497 EPtot = -18939.6531
+ BOND = 23.2118 ANGLE = 18.2602 DIHED = 26.6520
+ 1-4 NB = 12.1547 1-4 EEL = -682.3681 VDWAALS = 2726.2455
+ EELEC = -21063.8093 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60775.6776
+ Density = 0.9761
+ DV/DL = -75.8636
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 292.85 PRESS = 0.0
+ Etot = -15615.5749 EKtot = 3474.7769 EPtot = -19090.3517
+ BOND = 15.6786 ANGLE = 21.7178 DIHED = 28.0245
+ 1-4 NB = 15.3903 1-4 EEL = -681.4317 VDWAALS = 2710.2616
+ EELEC = -21199.9927 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60848.3220
+ Density = 0.9749
+ DV/DL = -75.4532
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 10000 TIME(PS) = 40.000 TEMP(K) = 292.85 PRESS = 0.0
+ Etot = -15615.5749 EKtot = 3474.7769 EPtot = -19090.3517
+ BOND = 15.6786 ANGLE = 21.7178 DIHED = 28.0245
+ 1-4 NB = 15.3903 1-4 EEL = -681.4317 VDWAALS = 2710.2616
+ EELEC = -21199.9927 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60848.3220
+ Density = 0.9749
+ DV/DL = -75.4532
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 298.45 PRESS = 0.0
+ Etot = -15436.2702 EKtot = 3541.2549 EPtot = -18977.5251
+ BOND = 18.5084 ANGLE = 24.3089 DIHED = 21.3158
+ 1-4 NB = 16.8895 1-4 EEL = -692.6536 VDWAALS = 2784.1627
+ EELEC = -21150.0569 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60955.0099
+ Density = 0.9732
+ DV/DL = -75.8001
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 11000 TIME(PS) = 42.000 TEMP(K) = 298.45 PRESS = 0.0
+ Etot = -15436.2702 EKtot = 3541.2549 EPtot = -18977.5251
+ BOND = 18.5084 ANGLE = 24.3089 DIHED = 21.3158
+ 1-4 NB = 16.8895 1-4 EEL = -692.6536 VDWAALS = 2784.1627
+ EELEC = -21150.0569 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60955.0099
+ Density = 0.9732
+ DV/DL = -75.8001
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 296.20 PRESS = 0.0
+ Etot = -15508.4325 EKtot = 3514.5894 EPtot = -19023.0219
+ BOND = 12.9950 ANGLE = 20.7262 DIHED = 28.9986
+ 1-4 NB = 15.1063 1-4 EEL = -688.0757 VDWAALS = 2771.9105
+ EELEC = -21184.6828 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60149.9021
+ Density = 0.9863
+ DV/DL = -73.2302
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 12000 TIME(PS) = 44.000 TEMP(K) = 296.20 PRESS = 0.0
+ Etot = -15508.4325 EKtot = 3514.5894 EPtot = -19023.0219
+ BOND = 12.9950 ANGLE = 20.7262 DIHED = 28.9986
+ 1-4 NB = 15.1063 1-4 EEL = -688.0757 VDWAALS = 2771.9105
+ EELEC = -21184.6828 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60149.9021
+ Density = 0.9863
+ DV/DL = -73.2302
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 296.86 PRESS = 0.0
+ Etot = -15538.9021 EKtot = 3522.3811 EPtot = -19061.2832
+ BOND = 24.8377 ANGLE = 25.3760 DIHED = 23.3877
+ 1-4 NB = 17.7367 1-4 EEL = -696.0182 VDWAALS = 2825.0446
+ EELEC = -21281.6477 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59771.6858
+ Density = 0.9925
+ DV/DL = -76.8507
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 13000 TIME(PS) = 46.000 TEMP(K) = 296.86 PRESS = 0.0
+ Etot = -15538.9021 EKtot = 3522.3811 EPtot = -19061.2832
+ BOND = 24.8377 ANGLE = 25.3760 DIHED = 23.3877
+ 1-4 NB = 17.7367 1-4 EEL = -696.0182 VDWAALS = 2825.0446
+ EELEC = -21281.6477 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59771.6858
+ Density = 0.9925
+ DV/DL = -76.8507
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 291.46 PRESS = 0.0
+ Etot = -15670.8947 EKtot = 3458.3296 EPtot = -19129.2243
+ BOND = 19.3658 ANGLE = 23.8841 DIHED = 22.3556
+ 1-4 NB = 14.2008 1-4 EEL = -686.8219 VDWAALS = 2751.6025
+ EELEC = -21273.8111 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59560.0542
+ Density = 0.9960
+ DV/DL = -69.8255
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 14000 TIME(PS) = 48.000 TEMP(K) = 291.46 PRESS = 0.0
+ Etot = -15670.8947 EKtot = 3458.3296 EPtot = -19129.2243
+ BOND = 19.3658 ANGLE = 23.8841 DIHED = 22.3556
+ 1-4 NB = 14.2008 1-4 EEL = -686.8219 VDWAALS = 2751.6025
+ EELEC = -21273.8111 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59560.0542
+ Density = 0.9960
+ DV/DL = -69.8255
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 285.75 PRESS = 0.0
+ Etot = -15736.2982 EKtot = 3390.5149 EPtot = -19126.8131
+ BOND = 25.2534 ANGLE = 23.6446 DIHED = 22.9962
+ 1-4 NB = 14.0475 1-4 EEL = -694.6345 VDWAALS = 2714.4127
+ EELEC = -21232.5330 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59486.8705
+ Density = 0.9973
+ DV/DL = -77.9122
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 15000 TIME(PS) = 50.000 TEMP(K) = 285.75 PRESS = 0.0
+ Etot = -15736.2982 EKtot = 3390.5149 EPtot = -19126.8131
+ BOND = 25.2534 ANGLE = 23.6446 DIHED = 22.9962
+ 1-4 NB = 14.0475 1-4 EEL = -694.6345 VDWAALS = 2714.4127
+ EELEC = -21232.5330 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59486.8705
+ Density = 0.9973
+ DV/DL = -77.9122
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 302.15 PRESS = 0.0
+ Etot = -15523.8019 EKtot = 3585.1768 EPtot = -19108.9787
+ BOND = 19.0247 ANGLE = 23.7504 DIHED = 23.0869
+ 1-4 NB = 15.7664 1-4 EEL = -688.9743 VDWAALS = 2790.2995
+ EELEC = -21291.9322 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.9796
+ Density = 0.9851
+ DV/DL = -77.8649
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 16000 TIME(PS) = 52.000 TEMP(K) = 302.15 PRESS = 0.0
+ Etot = -15523.8019 EKtot = 3585.1768 EPtot = -19108.9787
+ BOND = 19.0247 ANGLE = 23.7504 DIHED = 23.0869
+ 1-4 NB = 15.7664 1-4 EEL = -688.9743 VDWAALS = 2790.2995
+ EELEC = -21291.9322 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.9796
+ Density = 0.9851
+ DV/DL = -77.8649
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 297.91 PRESS = 0.0
+ Etot = -15561.3598 EKtot = 3534.8582 EPtot = -19096.2179
+ BOND = 21.2128 ANGLE = 28.3112 DIHED = 24.1669
+ 1-4 NB = 13.1062 1-4 EEL = -689.3089 VDWAALS = 2860.4081
+ EELEC = -21354.1143 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.8631
+ Density = 0.9898
+ DV/DL = -75.2133
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 17000 TIME(PS) = 54.000 TEMP(K) = 297.91 PRESS = 0.0
+ Etot = -15561.3598 EKtot = 3534.8582 EPtot = -19096.2179
+ BOND = 21.2128 ANGLE = 28.3112 DIHED = 24.1669
+ 1-4 NB = 13.1062 1-4 EEL = -689.3089 VDWAALS = 2860.4081
+ EELEC = -21354.1143 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.8631
+ Density = 0.9898
+ DV/DL = -75.2133
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 300.37 PRESS = 0.0
+ Etot = -15605.6175 EKtot = 3564.0237 EPtot = -19169.6412
+ BOND = 22.6544 ANGLE = 27.1091 DIHED = 24.0256
+ 1-4 NB = 15.4755 1-4 EEL = -699.1161 VDWAALS = 2811.2182
+ EELEC = -21371.0079 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.0623
+ Density = 0.9882
+ DV/DL = -81.7108
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 18000 TIME(PS) = 56.000 TEMP(K) = 300.37 PRESS = 0.0
+ Etot = -15605.6175 EKtot = 3564.0237 EPtot = -19169.6412
+ BOND = 22.6544 ANGLE = 27.1091 DIHED = 24.0256
+ 1-4 NB = 15.4755 1-4 EEL = -699.1161 VDWAALS = 2811.2182
+ EELEC = -21371.0079 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60032.0623
+ Density = 0.9882
+ DV/DL = -81.7108
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 295.37 PRESS = 0.0
+ Etot = -15665.8195 EKtot = 3504.7727 EPtot = -19170.5922
+ BOND = 21.4364 ANGLE = 17.9217 DIHED = 26.9440
+ 1-4 NB = 16.2928 1-4 EEL = -690.5005 VDWAALS = 2955.7144
+ EELEC = -21518.4010 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.7620
+ Density = 0.9925
+ DV/DL = -75.7337
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 19000 TIME(PS) = 58.000 TEMP(K) = 295.37 PRESS = 0.0
+ Etot = -15665.8195 EKtot = 3504.7727 EPtot = -19170.5922
+ BOND = 21.4364 ANGLE = 17.9217 DIHED = 26.9440
+ 1-4 NB = 16.2928 1-4 EEL = -690.5005 VDWAALS = 2955.7144
+ EELEC = -21518.4010 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59773.7620
+ Density = 0.9925
+ DV/DL = -75.7337
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 300.27 PRESS = 0.0
+ Etot = -15558.9753 EKtot = 3562.8103 EPtot = -19121.7856
+ BOND = 32.2270 ANGLE = 22.8242 DIHED = 21.0462
+ 1-4 NB = 16.0999 1-4 EEL = -691.3539 VDWAALS = 2830.1534
+ EELEC = -21352.7824 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.8405
+ Density = 0.9890
+ DV/DL = -77.6209
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 20000 TIME(PS) = 60.000 TEMP(K) = 300.27 PRESS = 0.0
+ Etot = -15558.9753 EKtot = 3562.8103 EPtot = -19121.7856
+ BOND = 32.2270 ANGLE = 22.8242 DIHED = 21.0462
+ 1-4 NB = 16.0999 1-4 EEL = -691.3539 VDWAALS = 2830.1534
+ EELEC = -21352.7824 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59985.8405
+ Density = 0.9890
+ DV/DL = -77.6209
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 299.40 PRESS = 0.0
+ Etot = -15561.0131 EKtot = 3552.5542 EPtot = -19113.5673
+ BOND = 19.4982 ANGLE = 22.3646 DIHED = 22.7358
+ 1-4 NB = 13.4016 1-4 EEL = -694.1764 VDWAALS = 2747.2857
+ EELEC = -21244.6768 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.9769
+ Density = 0.9959
+ DV/DL = -69.2047
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 21000 TIME(PS) = 62.000 TEMP(K) = 299.40 PRESS = 0.0
+ Etot = -15561.0134 EKtot = 3552.5540 EPtot = -19113.5673
+ BOND = 19.4982 ANGLE = 22.3646 DIHED = 22.7358
+ 1-4 NB = 13.4016 1-4 EEL = -694.1764 VDWAALS = 2747.2857
+ EELEC = -21244.6768 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59566.9769
+ Density = 0.9959
+ DV/DL = -69.2047
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 301.56 PRESS = 0.0
+ Etot = -15453.1784 EKtot = 3578.1641 EPtot = -19031.3424
+ BOND = 12.9648 ANGLE = 28.5674 DIHED = 24.1370
+ 1-4 NB = 14.3782 1-4 EEL = -689.4013 VDWAALS = 2766.4138
+ EELEC = -21188.4024 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.5341
+ Density = 0.9865
+ DV/DL = -75.8335
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 22000 TIME(PS) = 64.000 TEMP(K) = 301.56 PRESS = 0.0
+ Etot = -15453.1784 EKtot = 3578.1641 EPtot = -19031.3424
+ BOND = 12.9648 ANGLE = 28.5674 DIHED = 24.1370
+ 1-4 NB = 14.3782 1-4 EEL = -689.4013 VDWAALS = 2766.4138
+ EELEC = -21188.4024 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60132.5341
+ Density = 0.9865
+ DV/DL = -75.8335
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 298.40 PRESS = 0.0
+ Etot = -15614.5926 EKtot = 3540.6919 EPtot = -19155.2845
+ BOND = 26.3327 ANGLE = 21.2314 DIHED = 21.1309
+ 1-4 NB = 14.4014 1-4 EEL = -696.6410 VDWAALS = 2900.7282
+ EELEC = -21442.4681 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.5487
+ Density = 0.9893
+ DV/DL = -70.0424
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 23000 TIME(PS) = 66.000 TEMP(K) = 298.40 PRESS = 0.0
+ Etot = -15614.5926 EKtot = 3540.6919 EPtot = -19155.2845
+ BOND = 26.3327 ANGLE = 21.2314 DIHED = 21.1309
+ 1-4 NB = 14.4014 1-4 EEL = -696.6410 VDWAALS = 2900.7282
+ EELEC = -21442.4681 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.5487
+ Density = 0.9893
+ DV/DL = -70.0424
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 291.80 PRESS = 0.0
+ Etot = -15569.1728 EKtot = 3462.3472 EPtot = -19031.5200
+ BOND = 16.9701 ANGLE = 21.0093 DIHED = 23.3009
+ 1-4 NB = 17.2060 1-4 EEL = -686.4404 VDWAALS = 2765.0065
+ EELEC = -21188.5724 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60470.2391
+ Density = 0.9810
+ DV/DL = -72.7570
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 24000 TIME(PS) = 68.000 TEMP(K) = 291.80 PRESS = 0.0
+ Etot = -15569.1728 EKtot = 3462.3472 EPtot = -19031.5200
+ BOND = 16.9701 ANGLE = 21.0093 DIHED = 23.3009
+ 1-4 NB = 17.2060 1-4 EEL = -686.4404 VDWAALS = 2765.0065
+ EELEC = -21188.5724 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60470.2391
+ Density = 0.9810
+ DV/DL = -72.7570
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 300.14 PRESS = 0.0
+ Etot = -15474.4826 EKtot = 3561.3486 EPtot = -19035.8312
+ BOND = 22.3270 ANGLE = 27.1497 DIHED = 19.9352
+ 1-4 NB = 15.5839 1-4 EEL = -691.8141 VDWAALS = 2745.6419
+ EELEC = -21174.6547 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.0964
+ Density = 0.9860
+ DV/DL = -75.1386
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 25000 TIME(PS) = 70.000 TEMP(K) = 300.14 PRESS = 0.0
+ Etot = -15474.4826 EKtot = 3561.3486 EPtot = -19035.8312
+ BOND = 22.3270 ANGLE = 27.1497 DIHED = 19.9352
+ 1-4 NB = 15.5839 1-4 EEL = -691.8141 VDWAALS = 2745.6419
+ EELEC = -21174.6547 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60167.0964
+ Density = 0.9860
+ DV/DL = -75.1386
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 294.20 PRESS = 0.0
+ Etot = -15487.1452 EKtot = 3490.8928 EPtot = -18978.0380
+ BOND = 19.7464 ANGLE = 26.2777 DIHED = 23.3951
+ 1-4 NB = 14.7135 1-4 EEL = -690.5986 VDWAALS = 2786.3452
+ EELEC = -21157.9174 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60332.5321
+ Density = 0.9833
+ DV/DL = -76.4434
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 26000 TIME(PS) = 72.000 TEMP(K) = 294.20 PRESS = 0.0
+ Etot = -15487.1452 EKtot = 3490.8928 EPtot = -18978.0380
+ BOND = 19.7464 ANGLE = 26.2777 DIHED = 23.3951
+ 1-4 NB = 14.7135 1-4 EEL = -690.5986 VDWAALS = 2786.3452
+ EELEC = -21157.9174 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60332.5321
+ Density = 0.9833
+ DV/DL = -76.4434
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 300.78 PRESS = 0.0
+ Etot = -15402.5854 EKtot = 3568.9424 EPtot = -18971.5278
+ BOND = 17.2597 ANGLE = 31.8578 DIHED = 21.5138
+ 1-4 NB = 16.4603 1-4 EEL = -692.6768 VDWAALS = 2922.6615
+ EELEC = -21288.6040 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60397.2334
+ Density = 0.9822
+ DV/DL = -70.5107
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 27000 TIME(PS) = 74.000 TEMP(K) = 300.78 PRESS = 0.0
+ Etot = -15402.5854 EKtot = 3568.9424 EPtot = -18971.5278
+ BOND = 17.2597 ANGLE = 31.8578 DIHED = 21.5138
+ 1-4 NB = 16.4603 1-4 EEL = -692.6768 VDWAALS = 2922.6615
+ EELEC = -21288.6040 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60397.2334
+ Density = 0.9822
+ DV/DL = -70.5107
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 293.00 PRESS = 0.0
+ Etot = -15504.0235 EKtot = 3476.6174 EPtot = -18980.6410
+ BOND = 24.3095 ANGLE = 16.1838 DIHED = 23.2833
+ 1-4 NB = 17.4592 1-4 EEL = -691.8353 VDWAALS = 2747.9058
+ EELEC = -21117.9473 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.7423
+ Density = 0.9833
+ DV/DL = -78.7418
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 28000 TIME(PS) = 76.000 TEMP(K) = 293.00 PRESS = 0.0
+ Etot = -15504.0235 EKtot = 3476.6174 EPtot = -18980.6410
+ BOND = 24.3095 ANGLE = 16.1838 DIHED = 23.2833
+ 1-4 NB = 17.4592 1-4 EEL = -691.8353 VDWAALS = 2747.9058
+ EELEC = -21117.9473 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60328.7423
+ Density = 0.9833
+ DV/DL = -78.7418
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 296.56 PRESS = 0.0
+ Etot = -15504.3932 EKtot = 3518.8643 EPtot = -19023.2575
+ BOND = 21.0534 ANGLE = 24.7575 DIHED = 19.0501
+ 1-4 NB = 16.7029 1-4 EEL = -693.4377 VDWAALS = 2881.7086
+ EELEC = -21293.0923 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59808.5710
+ Density = 0.9919
+ DV/DL = -66.8930
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 29000 TIME(PS) = 78.000 TEMP(K) = 296.56 PRESS = 0.0
+ Etot = -15504.3932 EKtot = 3518.8643 EPtot = -19023.2575
+ BOND = 21.0534 ANGLE = 24.7575 DIHED = 19.0501
+ 1-4 NB = 16.7029 1-4 EEL = -693.4377 VDWAALS = 2881.7086
+ EELEC = -21293.0923 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59808.5710
+ Density = 0.9919
+ DV/DL = -66.8930
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 301.47 PRESS = 0.0
+ Etot = -15436.6947 EKtot = 3577.1375 EPtot = -19013.8322
+ BOND = 17.7051 ANGLE = 23.3104 DIHED = 26.5745
+ 1-4 NB = 13.8447 1-4 EEL = -687.9691 VDWAALS = 2730.5081
+ EELEC = -21137.8059 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60256.7850
+ Density = 0.9845
+ DV/DL = -72.2209
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 30000 TIME(PS) = 80.000 TEMP(K) = 301.47 PRESS = 0.0
+ Etot = -15436.6947 EKtot = 3577.1375 EPtot = -19013.8322
+ BOND = 17.7051 ANGLE = 23.3104 DIHED = 26.5745
+ 1-4 NB = 13.8447 1-4 EEL = -687.9691 VDWAALS = 2730.5081
+ EELEC = -21137.8059 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60256.7850
+ Density = 0.9845
+ DV/DL = -72.2209
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 300.04 PRESS = 0.0
+ Etot = -15532.3462 EKtot = 3560.0767 EPtot = -19092.4228
+ BOND = 24.2671 ANGLE = 16.3568 DIHED = 26.2593
+ 1-4 NB = 17.7503 1-4 EEL = -699.1013 VDWAALS = 2732.5788
+ EELEC = -21210.5338 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60544.4182
+ Density = 0.9798
+ DV/DL = -75.6836
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 31000 TIME(PS) = 82.000 TEMP(K) = 300.04 PRESS = 0.0
+ Etot = -15532.3464 EKtot = 3560.0764 EPtot = -19092.4228
+ BOND = 24.2671 ANGLE = 16.3568 DIHED = 26.2593
+ 1-4 NB = 17.7503 1-4 EEL = -699.1013 VDWAALS = 2732.5788
+ EELEC = -21210.5338 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60544.4182
+ Density = 0.9798
+ DV/DL = -75.6836
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 298.83 PRESS = 0.0
+ Etot = -15554.1112 EKtot = 3545.7241 EPtot = -19099.8353
+ BOND = 29.3300 ANGLE = 30.6511 DIHED = 28.7719
+ 1-4 NB = 15.5788 1-4 EEL = -689.8277 VDWAALS = 2808.8670
+ EELEC = -21323.2064 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60458.0271
+ Density = 0.9812
+ DV/DL = -68.2702
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 32000 TIME(PS) = 84.000 TEMP(K) = 298.83 PRESS = 0.0
+ Etot = -15554.1112 EKtot = 3545.7241 EPtot = -19099.8353
+ BOND = 29.3300 ANGLE = 30.6511 DIHED = 28.7719
+ 1-4 NB = 15.5788 1-4 EEL = -689.8277 VDWAALS = 2808.8670
+ EELEC = -21323.2064 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60458.0271
+ Density = 0.9812
+ DV/DL = -68.2702
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 292.32 PRESS = 0.0
+ Etot = -15566.8777 EKtot = 3468.5078 EPtot = -19035.3855
+ BOND = 16.6091 ANGLE = 25.3434 DIHED = 27.0389
+ 1-4 NB = 15.0346 1-4 EEL = -689.6609 VDWAALS = 2697.8433
+ EELEC = -21127.5937 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60832.4786
+ Density = 0.9752
+ DV/DL = -75.1731
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 33000 TIME(PS) = 86.000 TEMP(K) = 292.32 PRESS = 0.0
+ Etot = -15566.8777 EKtot = 3468.5078 EPtot = -19035.3855
+ BOND = 16.6091 ANGLE = 25.3434 DIHED = 27.0389
+ 1-4 NB = 15.0346 1-4 EEL = -689.6609 VDWAALS = 2697.8433
+ EELEC = -21127.5937 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60832.4786
+ Density = 0.9752
+ DV/DL = -75.1731
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 297.63 PRESS = 0.0
+ Etot = -15466.4191 EKtot = 3531.5938 EPtot = -18998.0129
+ BOND = 16.6572 ANGLE = 24.4201 DIHED = 22.8839
+ 1-4 NB = 15.5344 1-4 EEL = -687.6405 VDWAALS = 2796.8908
+ EELEC = -21186.7588 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60143.9878
+ Density = 0.9864
+ DV/DL = -74.5201
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 34000 TIME(PS) = 88.000 TEMP(K) = 297.63 PRESS = 0.0
+ Etot = -15466.4191 EKtot = 3531.5938 EPtot = -18998.0129
+ BOND = 16.6572 ANGLE = 24.4201 DIHED = 22.8839
+ 1-4 NB = 15.5344 1-4 EEL = -687.6405 VDWAALS = 2796.8908
+ EELEC = -21186.7588 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60143.9878
+ Density = 0.9864
+ DV/DL = -74.5201
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 294.07 PRESS = 0.0
+ Etot = -15700.0186 EKtot = 3489.3340 EPtot = -19189.3526
+ BOND = 15.8166 ANGLE = 24.1394 DIHED = 19.2171
+ 1-4 NB = 16.8622 1-4 EEL = -692.1903 VDWAALS = 2784.0534
+ EELEC = -21357.2511 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.7764
+ Density = 0.9923
+ DV/DL = -68.2954
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 35000 TIME(PS) = 90.000 TEMP(K) = 294.07 PRESS = 0.0
+ Etot = -15700.0186 EKtot = 3489.3340 EPtot = -19189.3526
+ BOND = 15.8166 ANGLE = 24.1394 DIHED = 19.2171
+ 1-4 NB = 16.8622 1-4 EEL = -692.1903 VDWAALS = 2784.0534
+ EELEC = -21357.2511 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.7764
+ Density = 0.9923
+ DV/DL = -68.2954
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 298.50 PRESS = 0.0
+ Etot = -15441.3220 EKtot = 3541.9111 EPtot = -18983.2332
+ BOND = 26.2197 ANGLE = 32.7008 DIHED = 22.3730
+ 1-4 NB = 14.4325 1-4 EEL = -694.6588 VDWAALS = 2823.3062
+ EELEC = -21207.6065 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59738.0435
+ Density = 0.9931
+ DV/DL = -76.1217
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 36000 TIME(PS) = 92.000 TEMP(K) = 298.50 PRESS = 0.0
+ Etot = -15441.3220 EKtot = 3541.9111 EPtot = -18983.2332
+ BOND = 26.2197 ANGLE = 32.7008 DIHED = 22.3730
+ 1-4 NB = 14.4325 1-4 EEL = -694.6588 VDWAALS = 2823.3062
+ EELEC = -21207.6065 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59738.0435
+ Density = 0.9931
+ DV/DL = -76.1217
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 296.34 PRESS = 0.0
+ Etot = -15580.0041 EKtot = 3516.2017 EPtot = -19096.2058
+ BOND = 21.6175 ANGLE = 26.4153 DIHED = 17.7273
+ 1-4 NB = 17.1384 1-4 EEL = -695.7905 VDWAALS = 2728.4180
+ EELEC = -21211.7317 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.1746
+ Density = 0.9852
+ DV/DL = -68.5247
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 37000 TIME(PS) = 94.000 TEMP(K) = 296.34 PRESS = 0.0
+ Etot = -15580.0041 EKtot = 3516.2017 EPtot = -19096.2058
+ BOND = 21.6175 ANGLE = 26.4153 DIHED = 17.7273
+ 1-4 NB = 17.1384 1-4 EEL = -695.7905 VDWAALS = 2728.4180
+ EELEC = -21211.7317 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60214.1746
+ Density = 0.9852
+ DV/DL = -68.5247
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 300.62 PRESS = 0.0
+ Etot = -15576.8395 EKtot = 3567.0679 EPtot = -19143.9073
+ BOND = 17.5254 ANGLE = 21.8736 DIHED = 24.7489
+ 1-4 NB = 13.1254 1-4 EEL = -695.4711 VDWAALS = 2834.4704
+ EELEC = -21360.1800 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60152.2799
+ Density = 0.9862
+ DV/DL = -72.1386
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 38000 TIME(PS) = 96.000 TEMP(K) = 300.62 PRESS = 0.0
+ Etot = -15576.8395 EKtot = 3567.0679 EPtot = -19143.9073
+ BOND = 17.5254 ANGLE = 21.8736 DIHED = 24.7489
+ 1-4 NB = 13.1254 1-4 EEL = -695.4711 VDWAALS = 2834.4704
+ EELEC = -21360.1800 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60152.2799
+ Density = 0.9862
+ DV/DL = -72.1386
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 303.50 PRESS = 0.0
+ Etot = -15574.0853 EKtot = 3601.1484 EPtot = -19175.2338
+ BOND = 22.7117 ANGLE = 24.6843 DIHED = 19.8425
+ 1-4 NB = 18.2399 1-4 EEL = -699.2852 VDWAALS = 2856.1402
+ EELEC = -21417.5670 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.5485
+ Density = 0.9901
+ DV/DL = -70.6740
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 39000 TIME(PS) = 98.000 TEMP(K) = 303.50 PRESS = 0.0
+ Etot = -15574.0853 EKtot = 3601.1484 EPtot = -19175.2338
+ BOND = 22.7117 ANGLE = 24.6843 DIHED = 19.8425
+ 1-4 NB = 18.2399 1-4 EEL = -699.2852 VDWAALS = 2856.1402
+ EELEC = -21417.5670 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59919.5485
+ Density = 0.9901
+ DV/DL = -70.6740
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 297.25 PRESS = 0.0
+ Etot = -15634.3043 EKtot = 3527.0234 EPtot = -19161.3277
+ BOND = 28.9483 ANGLE = 35.7288 DIHED = 23.2536
+ 1-4 NB = 16.3973 1-4 EEL = -696.4775 VDWAALS = 2846.6294
+ EELEC = -21415.8077 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.3914
+ Density = 0.9903
+ DV/DL = -67.0315
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 40000 TIME(PS) = 100.000 TEMP(K) = 297.25 PRESS = 0.0
+ Etot = -15634.3043 EKtot = 3527.0234 EPtot = -19161.3277
+ BOND = 28.9483 ANGLE = 35.7288 DIHED = 23.2536
+ 1-4 NB = 16.3973 1-4 EEL = -696.4775 VDWAALS = 2846.6294
+ EELEC = -21415.8077 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59904.3914
+ Density = 0.9903
+ DV/DL = -67.0315
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 291.04 PRESS = 0.0
+ Etot = -15564.2273 EKtot = 3453.3696 EPtot = -19017.5969
+ BOND = 16.8030 ANGLE = 21.3541 DIHED = 26.3368
+ 1-4 NB = 15.9430 1-4 EEL = -697.7547 VDWAALS = 2880.4876
+ EELEC = -21280.7668 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60247.8957
+ Density = 0.9847
+ DV/DL = -68.5977
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 41000 TIME(PS) = 102.000 TEMP(K) = 291.04 PRESS = 0.0
+ Etot = -15564.2273 EKtot = 3453.3696 EPtot = -19017.5969
+ BOND = 16.8030 ANGLE = 21.3541 DIHED = 26.3368
+ 1-4 NB = 15.9430 1-4 EEL = -697.7547 VDWAALS = 2880.4876
+ EELEC = -21280.7668 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60247.8957
+ Density = 0.9847
+ DV/DL = -68.5977
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 298.46 PRESS = 0.0
+ Etot = -15601.3399 EKtot = 3541.3276 EPtot = -19142.6675
+ BOND = 21.3483 ANGLE = 21.4070 DIHED = 24.9582
+ 1-4 NB = 13.6782 1-4 EEL = -692.1671 VDWAALS = 2874.5192
+ EELEC = -21406.4114 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.0992
+ Density = 0.9852
+ DV/DL = -72.6789
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 42000 TIME(PS) = 104.000 TEMP(K) = 298.46 PRESS = 0.0
+ Etot = -15601.3399 EKtot = 3541.3276 EPtot = -19142.6675
+ BOND = 21.3483 ANGLE = 21.4070 DIHED = 24.9582
+ 1-4 NB = 13.6782 1-4 EEL = -692.1671 VDWAALS = 2874.5192
+ EELEC = -21406.4114 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60213.0992
+ Density = 0.9852
+ DV/DL = -72.6789
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 298.91 PRESS = 0.0
+ Etot = -15497.5178 EKtot = 3546.7136 EPtot = -19044.2314
+ BOND = 20.0684 ANGLE = 29.4912 DIHED = 23.3329
+ 1-4 NB = 14.4306 1-4 EEL = -693.8212 VDWAALS = 2823.2767
+ EELEC = -21261.0100 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59809.8852
+ Density = 0.9919
+ DV/DL = -74.0549
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 43000 TIME(PS) = 106.000 TEMP(K) = 298.91 PRESS = 0.0
+ Etot = -15497.5178 EKtot = 3546.7136 EPtot = -19044.2314
+ BOND = 20.0684 ANGLE = 29.4912 DIHED = 23.3329
+ 1-4 NB = 14.4306 1-4 EEL = -693.8212 VDWAALS = 2823.2767
+ EELEC = -21261.0100 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59809.8852
+ Density = 0.9919
+ DV/DL = -74.0549
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 302.48 PRESS = 0.0
+ Etot = -15529.5030 EKtot = 3589.1035 EPtot = -19118.6065
+ BOND = 24.4910 ANGLE = 25.8909 DIHED = 19.8607
+ 1-4 NB = 17.5865 1-4 EEL = -694.8686 VDWAALS = 2811.7741
+ EELEC = -21323.3410 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.0119
+ Density = 0.9883
+ DV/DL = -72.2677
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 44000 TIME(PS) = 108.000 TEMP(K) = 302.48 PRESS = 0.0
+ Etot = -15529.5030 EKtot = 3589.1035 EPtot = -19118.6065
+ BOND = 24.4910 ANGLE = 25.8909 DIHED = 19.8607
+ 1-4 NB = 17.5865 1-4 EEL = -694.8686 VDWAALS = 2811.7741
+ EELEC = -21323.3410 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.0119
+ Density = 0.9883
+ DV/DL = -72.2677
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 293.99 PRESS = 0.0
+ Etot = -15553.7374 EKtot = 3488.3096 EPtot = -19042.0469
+ BOND = 17.4234 ANGLE = 22.5486 DIHED = 24.0267
+ 1-4 NB = 18.5147 1-4 EEL = -690.3589 VDWAALS = 2720.1677
+ EELEC = -21154.3691 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60511.4026
+ Density = 0.9804
+ DV/DL = -75.1303
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 45000 TIME(PS) = 110.000 TEMP(K) = 293.99 PRESS = 0.0
+ Etot = -15553.7374 EKtot = 3488.3096 EPtot = -19042.0469
+ BOND = 17.4234 ANGLE = 22.5486 DIHED = 24.0267
+ 1-4 NB = 18.5147 1-4 EEL = -690.3589 VDWAALS = 2720.1677
+ EELEC = -21154.3691 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60511.4026
+ Density = 0.9804
+ DV/DL = -75.1303
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 299.08 PRESS = 0.0
+ Etot = -15456.0415 EKtot = 3548.7637 EPtot = -19004.8052
+ BOND = 15.1797 ANGLE = 22.5631 DIHED = 20.9624
+ 1-4 NB = 16.7707 1-4 EEL = -700.4022 VDWAALS = 2846.6735
+ EELEC = -21226.5524 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.1706
+ Density = 0.9935
+ DV/DL = -74.1697
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 46000 TIME(PS) = 112.000 TEMP(K) = 299.08 PRESS = 0.0
+ Etot = -15456.0415 EKtot = 3548.7637 EPtot = -19004.8052
+ BOND = 15.1797 ANGLE = 22.5631 DIHED = 20.9624
+ 1-4 NB = 16.7707 1-4 EEL = -700.4022 VDWAALS = 2846.6735
+ EELEC = -21226.5524 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59712.1706
+ Density = 0.9935
+ DV/DL = -74.1697
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 299.09 PRESS = 0.0
+ Etot = -15526.1401 EKtot = 3548.9092 EPtot = -19075.0493
+ BOND = 17.7134 ANGLE = 27.0819 DIHED = 29.5508
+ 1-4 NB = 17.9138 1-4 EEL = -696.1685 VDWAALS = 2845.1542
+ EELEC = -21316.2948 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.5677
+ Density = 0.9904
+ DV/DL = -68.1144
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 47000 TIME(PS) = 114.000 TEMP(K) = 299.09 PRESS = 0.0
+ Etot = -15526.1401 EKtot = 3548.9092 EPtot = -19075.0493
+ BOND = 17.7134 ANGLE = 27.0819 DIHED = 29.5508
+ 1-4 NB = 17.9138 1-4 EEL = -696.1685 VDWAALS = 2845.1542
+ EELEC = -21316.2948 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.5677
+ Density = 0.9904
+ DV/DL = -68.1144
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 298.16 PRESS = 0.0
+ Etot = -15530.4242 EKtot = 3537.8774 EPtot = -19068.3017
+ BOND = 22.7100 ANGLE = 27.8953 DIHED = 20.2065
+ 1-4 NB = 14.8530 1-4 EEL = -683.4386 VDWAALS = 2767.5061
+ EELEC = -21238.0340 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.1010
+ Density = 0.9893
+ DV/DL = -69.4669
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 48000 TIME(PS) = 116.000 TEMP(K) = 298.16 PRESS = 0.0
+ Etot = -15530.4242 EKtot = 3537.8774 EPtot = -19068.3017
+ BOND = 22.7100 ANGLE = 27.8953 DIHED = 20.2065
+ 1-4 NB = 14.8530 1-4 EEL = -683.4386 VDWAALS = 2767.5061
+ EELEC = -21238.0340 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59966.1010
+ Density = 0.9893
+ DV/DL = -69.4669
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 290.05 PRESS = 0.0
+ Etot = -15745.6104 EKtot = 3441.5439 EPtot = -19187.1543
+ BOND = 17.3656 ANGLE = 23.5565 DIHED = 17.8107
+ 1-4 NB = 15.3488 1-4 EEL = -683.9224 VDWAALS = 2774.1361
+ EELEC = -21351.4497 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.6480
+ Density = 0.9825
+ DV/DL = -74.8624
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 49000 TIME(PS) = 118.000 TEMP(K) = 290.05 PRESS = 0.0
+ Etot = -15745.6104 EKtot = 3441.5439 EPtot = -19187.1543
+ BOND = 17.3656 ANGLE = 23.5565 DIHED = 17.8107
+ 1-4 NB = 15.3488 1-4 EEL = -683.9224 VDWAALS = 2774.1361
+ EELEC = -21351.4497 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.6480
+ Density = 0.9825
+ DV/DL = -74.8624
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 294.14 PRESS = 0.0
+ Etot = -15606.2103 EKtot = 3490.1338 EPtot = -19096.3441
+ BOND = 25.4515 ANGLE = 27.0572 DIHED = 25.3864
+ 1-4 NB = 16.0496 1-4 EEL = -698.1845 VDWAALS = 2750.5619
+ EELEC = -21242.6662 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.5250
+ Density = 0.9862
+ DV/DL = -73.1945
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 294.14 PRESS = 0.0
+ Etot = -15606.2106 EKtot = 3490.1335 EPtot = -19096.3441
+ BOND = 25.4515 ANGLE = 27.0572 DIHED = 25.3864
+ 1-4 NB = 16.0496 1-4 EEL = -698.1845 VDWAALS = 2750.5619
+ EELEC = -21242.6662 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60155.5250
+ Density = 0.9862
+ DV/DL = -73.1945
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 296.49 PRESS = 0.0
+ Etot = -15589.6967 EKtot = 3518.0361 EPtot = -19107.7327
+ BOND = 21.4086 ANGLE = 24.6967 DIHED = 23.4051
+ 1-4 NB = 15.6592 1-4 EEL = -692.6023 VDWAALS = 2795.8070
+ EELEC = -21296.1070 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60153.8853
+ Density = 0.9862
+ DV/DL = -73.3054
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.15 PRESS = 0.0
+ Etot = 393.9922 EKtot = 120.4360 EPtot = 283.4261
+ BOND = 4.2096 ANGLE = 4.0687 DIHED = 3.8075
+ 1-4 NB = 1.4366 1-4 EEL = 4.7140 VDWAALS = 137.2241
+ EELEC = 407.4501 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 336.7168
+ Density = 0.0055
+ DV/DL = 4.4081
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 296.49 PRESS = 0.0
+ Etot = -15589.6967 EKtot = 3518.0361 EPtot = -19107.7327
+ BOND = 21.4086 ANGLE = 24.6967 DIHED = 23.4051
+ 1-4 NB = 15.6592 1-4 EEL = -692.6023 VDWAALS = 2795.8070
+ EELEC = -21296.1070 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60153.8853
+ Density = 0.9862
+ DV/DL = -73.3054
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.15 PRESS = 0.0
+ Etot = 393.9922 EKtot = 120.4360 EPtot = 283.4261
+ BOND = 4.2096 ANGLE = 4.0687 DIHED = 3.8075
+ 1-4 NB = 1.4366 1-4 EEL = 4.7140 VDWAALS = 137.2241
+ EELEC = 407.4501 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 336.7168
+ Density = 0.0055
+ DV/DL = 4.4081
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 50000 TIME(PS) = 120.000 TEMP(K) = 10.15 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -72.5723
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -72.5723
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 300.91 PRESS = 0.0
+ Etot = -15488.0447 EKtot = 3570.4023 EPtot = -19058.4470
+ BOND = 25.2139 ANGLE = 28.9781 DIHED = 23.4139
+ 1-4 NB = 15.0722 1-4 EEL = -693.2950 VDWAALS = 2821.9199
+ EELEC = -21279.7501 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59702.9820
+ Density = 0.9936
+ DV/DL = -75.3941
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 51000 TIME(PS) = 122.000 TEMP(K) = 300.91 PRESS = 0.0
+ Etot = -15488.0447 EKtot = 3570.4023 EPtot = -19058.4470
+ BOND = 25.2139 ANGLE = 28.9781 DIHED = 23.4139
+ 1-4 NB = 15.0722 1-4 EEL = -693.2950 VDWAALS = 2821.9199
+ EELEC = -21279.7501 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59702.9820
+ Density = 0.9936
+ DV/DL = -75.3941
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 302.89 PRESS = 0.0
+ Etot = -15444.5036 EKtot = 3593.9497 EPtot = -19038.4533
+ BOND = 20.5867 ANGLE = 23.2776 DIHED = 20.5633
+ 1-4 NB = 16.7135 1-4 EEL = -691.7215 VDWAALS = 2769.6288
+ EELEC = -21197.5017 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.9747
+ Density = 0.9938
+ DV/DL = -81.5203
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 52000 TIME(PS) = 124.000 TEMP(K) = 302.89 PRESS = 0.0
+ Etot = -15444.5036 EKtot = 3593.9497 EPtot = -19038.4533
+ BOND = 20.5867 ANGLE = 23.2776 DIHED = 20.5633
+ 1-4 NB = 16.7135 1-4 EEL = -691.7215 VDWAALS = 2769.6288
+ EELEC = -21197.5017 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59692.9747
+ Density = 0.9938
+ DV/DL = -81.5203
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 293.69 PRESS = 0.0
+ Etot = -15596.5820 EKtot = 3484.8140 EPtot = -19081.3960
+ BOND = 25.5556 ANGLE = 27.3157 DIHED = 18.5678
+ 1-4 NB = 14.9510 1-4 EEL = -692.7652 VDWAALS = 2689.2799
+ EELEC = -21164.3009 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59670.8478
+ Density = 0.9942
+ DV/DL = -71.5652
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 53000 TIME(PS) = 126.000 TEMP(K) = 293.69 PRESS = 0.0
+ Etot = -15596.5820 EKtot = 3484.8140 EPtot = -19081.3960
+ BOND = 25.5556 ANGLE = 27.3157 DIHED = 18.5678
+ 1-4 NB = 14.9510 1-4 EEL = -692.7652 VDWAALS = 2689.2799
+ EELEC = -21164.3009 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59670.8478
+ Density = 0.9942
+ DV/DL = -71.5652
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 293.16 PRESS = 0.0
+ Etot = -15553.9837 EKtot = 3478.5403 EPtot = -19032.5240
+ BOND = 21.9934 ANGLE = 20.8013 DIHED = 22.5053
+ 1-4 NB = 15.5931 1-4 EEL = -690.0906 VDWAALS = 2844.8879
+ EELEC = -21268.2145 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59890.8706
+ Density = 0.9905
+ DV/DL = -72.1140
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 54000 TIME(PS) = 128.000 TEMP(K) = 293.16 PRESS = 0.0
+ Etot = -15553.9837 EKtot = 3478.5403 EPtot = -19032.5240
+ BOND = 21.9934 ANGLE = 20.8013 DIHED = 22.5053
+ 1-4 NB = 15.5931 1-4 EEL = -690.0906 VDWAALS = 2844.8879
+ EELEC = -21268.2145 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59890.8706
+ Density = 0.9905
+ DV/DL = -72.1140
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 296.57 PRESS = 0.0
+ Etot = -15655.2986 EKtot = 3518.9607 EPtot = -19174.2593
+ BOND = 19.0402 ANGLE = 22.5268 DIHED = 26.2156
+ 1-4 NB = 16.6249 1-4 EEL = -696.8849 VDWAALS = 2811.8406
+ EELEC = -21373.6224 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60592.4544
+ Density = 0.9791
+ DV/DL = -80.6000
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 55000 TIME(PS) = 130.000 TEMP(K) = 296.57 PRESS = 0.0
+ Etot = -15655.2986 EKtot = 3518.9607 EPtot = -19174.2593
+ BOND = 19.0402 ANGLE = 22.5268 DIHED = 26.2156
+ 1-4 NB = 16.6249 1-4 EEL = -696.8849 VDWAALS = 2811.8406
+ EELEC = -21373.6224 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60592.4544
+ Density = 0.9791
+ DV/DL = -80.6000
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 302.08 PRESS = 0.0
+ Etot = -15529.3178 EKtot = 3584.3945 EPtot = -19113.7123
+ BOND = 19.7051 ANGLE = 22.8281 DIHED = 22.3595
+ 1-4 NB = 13.1921 1-4 EEL = -682.2706 VDWAALS = 2953.5040
+ EELEC = -21463.0304 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.0207
+ Density = 0.9857
+ DV/DL = -75.9676
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 56000 TIME(PS) = 132.000 TEMP(K) = 302.08 PRESS = 0.0
+ Etot = -15529.3178 EKtot = 3584.3945 EPtot = -19113.7123
+ BOND = 19.7051 ANGLE = 22.8281 DIHED = 22.3595
+ 1-4 NB = 13.1921 1-4 EEL = -682.2706 VDWAALS = 2953.5040
+ EELEC = -21463.0304 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60181.0207
+ Density = 0.9857
+ DV/DL = -75.9676
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 299.40 PRESS = 0.0
+ Etot = -15596.4085 EKtot = 3552.5347 EPtot = -19148.9432
+ BOND = 19.2481 ANGLE = 17.9193 DIHED = 19.0166
+ 1-4 NB = 15.5362 1-4 EEL = -692.1642 VDWAALS = 2739.1076
+ EELEC = -21267.6067 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59628.7304
+ Density = 0.9949
+ DV/DL = -72.2258
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 57000 TIME(PS) = 134.000 TEMP(K) = 299.40 PRESS = 0.0
+ Etot = -15596.4085 EKtot = 3552.5347 EPtot = -19148.9432
+ BOND = 19.2481 ANGLE = 17.9193 DIHED = 19.0166
+ 1-4 NB = 15.5362 1-4 EEL = -692.1642 VDWAALS = 2739.1076
+ EELEC = -21267.6067 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59628.7304
+ Density = 0.9949
+ DV/DL = -72.2258
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 293.62 PRESS = 0.0
+ Etot = -15605.3308 EKtot = 3483.9636 EPtot = -19089.2945
+ BOND = 22.7921 ANGLE = 21.8380 DIHED = 24.4738
+ 1-4 NB = 17.1671 1-4 EEL = -692.6747 VDWAALS = 2808.3745
+ EELEC = -21291.2652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.1041
+ Density = 0.9879
+ DV/DL = -63.9144
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 58000 TIME(PS) = 136.000 TEMP(K) = 293.62 PRESS = 0.0
+ Etot = -15605.3308 EKtot = 3483.9636 EPtot = -19089.2945
+ BOND = 22.7921 ANGLE = 21.8380 DIHED = 24.4738
+ 1-4 NB = 17.1671 1-4 EEL = -692.6747 VDWAALS = 2808.3745
+ EELEC = -21291.2652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60050.1041
+ Density = 0.9879
+ DV/DL = -63.9144
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 296.48 PRESS = 0.0
+ Etot = -15675.4801 EKtot = 3517.9033 EPtot = -19193.3834
+ BOND = 27.8520 ANGLE = 21.4541 DIHED = 19.8624
+ 1-4 NB = 16.5043 1-4 EEL = -697.1215 VDWAALS = 2853.9283
+ EELEC = -21435.8630 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.7413
+ Density = 0.9959
+ DV/DL = -68.4382
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 59000 TIME(PS) = 138.000 TEMP(K) = 296.48 PRESS = 0.0
+ Etot = -15675.4801 EKtot = 3517.9033 EPtot = -19193.3834
+ BOND = 27.8520 ANGLE = 21.4541 DIHED = 19.8624
+ 1-4 NB = 16.5043 1-4 EEL = -697.1215 VDWAALS = 2853.9283
+ EELEC = -21435.8630 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59568.7413
+ Density = 0.9959
+ DV/DL = -68.4382
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 297.77 PRESS = 0.0
+ Etot = -15567.6627 EKtot = 3533.2192 EPtot = -19100.8819
+ BOND = 24.6045 ANGLE = 30.1622 DIHED = 28.0013
+ 1-4 NB = 13.9586 1-4 EEL = -697.7776 VDWAALS = 2771.7705
+ EELEC = -21271.6014 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.8533
+ Density = 0.9905
+ DV/DL = -79.6703
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 60000 TIME(PS) = 140.000 TEMP(K) = 297.77 PRESS = 0.0
+ Etot = -15567.6627 EKtot = 3533.2192 EPtot = -19100.8819
+ BOND = 24.6045 ANGLE = 30.1622 DIHED = 28.0013
+ 1-4 NB = 13.9586 1-4 EEL = -697.7776 VDWAALS = 2771.7705
+ EELEC = -21271.6014 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.8533
+ Density = 0.9905
+ DV/DL = -79.6703
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 291.09 PRESS = 0.0
+ Etot = -15537.8315 EKtot = 3453.9829 EPtot = -18991.8145
+ BOND = 16.7315 ANGLE = 26.6830 DIHED = 25.8212
+ 1-4 NB = 14.0955 1-4 EEL = -686.1991 VDWAALS = 2724.2557
+ EELEC = -21113.2023 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60665.0264
+ Density = 0.9779
+ DV/DL = -82.1511
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 61000 TIME(PS) = 142.000 TEMP(K) = 291.09 PRESS = 0.0
+ Etot = -15537.8315 EKtot = 3453.9829 EPtot = -18991.8145
+ BOND = 16.7315 ANGLE = 26.6830 DIHED = 25.8212
+ 1-4 NB = 14.0955 1-4 EEL = -686.1991 VDWAALS = 2724.2557
+ EELEC = -21113.2023 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60665.0264
+ Density = 0.9779
+ DV/DL = -82.1511
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 298.25 PRESS = 0.0
+ Etot = -15453.6873 EKtot = 3538.9045 EPtot = -18992.5918
+ BOND = 26.0287 ANGLE = 22.4659 DIHED = 33.7993
+ 1-4 NB = 14.5451 1-4 EEL = -691.7349 VDWAALS = 2739.7195
+ EELEC = -21137.4154 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60625.6966
+ Density = 0.9785
+ DV/DL = -75.7388
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 62000 TIME(PS) = 144.000 TEMP(K) = 298.25 PRESS = 0.0
+ Etot = -15453.6873 EKtot = 3538.9045 EPtot = -18992.5918
+ BOND = 26.0287 ANGLE = 22.4659 DIHED = 33.7993
+ 1-4 NB = 14.5451 1-4 EEL = -691.7349 VDWAALS = 2739.7195
+ EELEC = -21137.4154 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60625.6966
+ Density = 0.9785
+ DV/DL = -75.7388
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 296.05 PRESS = 0.0
+ Etot = -15555.8937 EKtot = 3512.7651 EPtot = -19068.6588
+ BOND = 27.6648 ANGLE = 29.6004 DIHED = 23.6936
+ 1-4 NB = 16.4200 1-4 EEL = -690.9522 VDWAALS = 2841.3166
+ EELEC = -21316.4021 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60769.0389
+ Density = 0.9762
+ DV/DL = -76.2136
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 63000 TIME(PS) = 146.000 TEMP(K) = 296.05 PRESS = 0.0
+ Etot = -15555.8937 EKtot = 3512.7651 EPtot = -19068.6588
+ BOND = 27.6648 ANGLE = 29.6004 DIHED = 23.6936
+ 1-4 NB = 16.4200 1-4 EEL = -690.9522 VDWAALS = 2841.3166
+ EELEC = -21316.4021 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60769.0389
+ Density = 0.9762
+ DV/DL = -76.2136
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 297.49 PRESS = 0.0
+ Etot = -15572.0641 EKtot = 3529.9004 EPtot = -19101.9645
+ BOND = 14.8717 ANGLE = 22.5846 DIHED = 23.1837
+ 1-4 NB = 14.3591 1-4 EEL = -692.2431 VDWAALS = 2836.8944
+ EELEC = -21321.6150 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60567.5457
+ Density = 0.9795
+ DV/DL = -76.6921
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 64000 TIME(PS) = 148.000 TEMP(K) = 297.49 PRESS = 0.0
+ Etot = -15572.0641 EKtot = 3529.9004 EPtot = -19101.9645
+ BOND = 14.8717 ANGLE = 22.5846 DIHED = 23.1837
+ 1-4 NB = 14.3591 1-4 EEL = -692.2431 VDWAALS = 2836.8944
+ EELEC = -21321.6150 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60567.5457
+ Density = 0.9795
+ DV/DL = -76.6921
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 301.35 PRESS = 0.0
+ Etot = -15535.0735 EKtot = 3575.7319 EPtot = -19110.8054
+ BOND = 27.1656 ANGLE = 17.2126 DIHED = 18.7881
+ 1-4 NB = 14.6183 1-4 EEL = -682.8015 VDWAALS = 2793.8605
+ EELEC = -21299.6489 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60439.3414
+ Density = 0.9815
+ DV/DL = -74.3018
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 65000 TIME(PS) = 150.000 TEMP(K) = 301.35 PRESS = 0.0
+ Etot = -15535.0735 EKtot = 3575.7319 EPtot = -19110.8054
+ BOND = 27.1656 ANGLE = 17.2126 DIHED = 18.7881
+ 1-4 NB = 14.6183 1-4 EEL = -682.8015 VDWAALS = 2793.8605
+ EELEC = -21299.6489 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60439.3414
+ Density = 0.9815
+ DV/DL = -74.3018
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 294.49 PRESS = 0.0
+ Etot = -15672.8419 EKtot = 3494.2412 EPtot = -19167.0831
+ BOND = 19.1529 ANGLE = 22.8316 DIHED = 22.9384
+ 1-4 NB = 17.6212 1-4 EEL = -692.4568 VDWAALS = 2721.3192
+ EELEC = -21278.4896 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60664.4233
+ Density = 0.9779
+ DV/DL = -74.1457
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 66000 TIME(PS) = 152.000 TEMP(K) = 294.49 PRESS = 0.0
+ Etot = -15672.8419 EKtot = 3494.2412 EPtot = -19167.0831
+ BOND = 19.1529 ANGLE = 22.8316 DIHED = 22.9384
+ 1-4 NB = 17.6212 1-4 EEL = -692.4568 VDWAALS = 2721.3192
+ EELEC = -21278.4896 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60664.4233
+ Density = 0.9779
+ DV/DL = -74.1457
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 299.51 PRESS = 0.0
+ Etot = -15602.0900 EKtot = 3553.8857 EPtot = -19155.9757
+ BOND = 23.9888 ANGLE = 26.8656 DIHED = 25.2890
+ 1-4 NB = 13.7832 1-4 EEL = -687.4594 VDWAALS = 2778.6281
+ EELEC = -21337.0710 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.3165
+ Density = 0.9805
+ DV/DL = -68.2136
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 67000 TIME(PS) = 154.000 TEMP(K) = 299.51 PRESS = 0.0
+ Etot = -15602.0900 EKtot = 3553.8857 EPtot = -19155.9757
+ BOND = 23.9888 ANGLE = 26.8656 DIHED = 25.2890
+ 1-4 NB = 13.7832 1-4 EEL = -687.4594 VDWAALS = 2778.6281
+ EELEC = -21337.0710 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.3165
+ Density = 0.9805
+ DV/DL = -68.2136
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 298.34 PRESS = 0.0
+ Etot = -15568.4054 EKtot = 3539.9634 EPtot = -19108.3688
+ BOND = 19.5750 ANGLE = 22.9857 DIHED = 25.7245
+ 1-4 NB = 16.5835 1-4 EEL = -690.6925 VDWAALS = 2734.6136
+ EELEC = -21237.1586 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60508.8816
+ Density = 0.9804
+ DV/DL = -74.5264
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 68000 TIME(PS) = 156.000 TEMP(K) = 298.34 PRESS = 0.0
+ Etot = -15568.4054 EKtot = 3539.9634 EPtot = -19108.3688
+ BOND = 19.5750 ANGLE = 22.9857 DIHED = 25.7245
+ 1-4 NB = 16.5835 1-4 EEL = -690.6925 VDWAALS = 2734.6136
+ EELEC = -21237.1586 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60508.8816
+ Density = 0.9804
+ DV/DL = -74.5264
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 305.29 PRESS = 0.0
+ Etot = -15409.3811 EKtot = 3622.4775 EPtot = -19031.8586
+ BOND = 22.1638 ANGLE = 16.5881 DIHED = 18.2963
+ 1-4 NB = 17.3615 1-4 EEL = -695.2135 VDWAALS = 2740.5046
+ EELEC = -21151.5593 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.8222
+ Density = 0.9805
+ DV/DL = -79.5596
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 69000 TIME(PS) = 158.000 TEMP(K) = 305.29 PRESS = 0.0
+ Etot = -15409.3811 EKtot = 3622.4775 EPtot = -19031.8586
+ BOND = 22.1638 ANGLE = 16.5881 DIHED = 18.2963
+ 1-4 NB = 17.3615 1-4 EEL = -695.2135 VDWAALS = 2740.5046
+ EELEC = -21151.5593 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.8222
+ Density = 0.9805
+ DV/DL = -79.5596
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 298.35 PRESS = 0.0
+ Etot = -15483.9314 EKtot = 3540.0942 EPtot = -19024.0256
+ BOND = 22.6098 ANGLE = 22.0039 DIHED = 23.8285
+ 1-4 NB = 16.4899 1-4 EEL = -694.6785 VDWAALS = 2785.4056
+ EELEC = -21199.6848 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.1353
+ Density = 0.9836
+ DV/DL = -70.0720
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 70000 TIME(PS) = 160.000 TEMP(K) = 298.35 PRESS = 0.0
+ Etot = -15483.9314 EKtot = 3540.0942 EPtot = -19024.0256
+ BOND = 22.6098 ANGLE = 22.0039 DIHED = 23.8285
+ 1-4 NB = 16.4899 1-4 EEL = -694.6785 VDWAALS = 2785.4056
+ EELEC = -21199.6848 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60312.1353
+ Density = 0.9836
+ DV/DL = -70.0720
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 299.34 PRESS = 0.0
+ Etot = -15479.3286 EKtot = 3551.8428 EPtot = -19031.1714
+ BOND = 19.8716 ANGLE = 23.9148 DIHED = 20.1643
+ 1-4 NB = 15.8898 1-4 EEL = -685.4972 VDWAALS = 2624.5960
+ EELEC = -21050.1105 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.1324
+ Density = 0.9890
+ DV/DL = -73.2435
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 71000 TIME(PS) = 162.000 TEMP(K) = 299.34 PRESS = 0.0
+ Etot = -15479.3286 EKtot = 3551.8428 EPtot = -19031.1714
+ BOND = 19.8716 ANGLE = 23.9148 DIHED = 20.1643
+ 1-4 NB = 15.8898 1-4 EEL = -685.4972 VDWAALS = 2624.5960
+ EELEC = -21050.1105 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59981.1324
+ Density = 0.9890
+ DV/DL = -73.2435
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 299.68 PRESS = 0.0
+ Etot = -15501.4211 EKtot = 3555.8721 EPtot = -19057.2932
+ BOND = 28.6779 ANGLE = 26.0749 DIHED = 22.9727
+ 1-4 NB = 16.1191 1-4 EEL = -696.7442 VDWAALS = 2756.8789
+ EELEC = -21211.2725 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.1954
+ Density = 0.9860
+ DV/DL = -75.5980
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 72000 TIME(PS) = 164.000 TEMP(K) = 299.68 PRESS = 0.0
+ Etot = -15501.4211 EKtot = 3555.8721 EPtot = -19057.2932
+ BOND = 28.6779 ANGLE = 26.0749 DIHED = 22.9727
+ 1-4 NB = 16.1191 1-4 EEL = -696.7442 VDWAALS = 2756.8789
+ EELEC = -21211.2725 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60166.1954
+ Density = 0.9860
+ DV/DL = -75.5980
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 297.81 PRESS = 0.0
+ Etot = -15492.4054 EKtot = 3533.6155 EPtot = -19026.0209
+ BOND = 23.5531 ANGLE = 22.1387 DIHED = 20.9909
+ 1-4 NB = 15.7398 1-4 EEL = -693.4665 VDWAALS = 2771.2736
+ EELEC = -21186.2504 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.9611
+ Density = 0.9805
+ DV/DL = -67.3518
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 73000 TIME(PS) = 166.000 TEMP(K) = 297.81 PRESS = 0.0
+ Etot = -15492.4054 EKtot = 3533.6155 EPtot = -19026.0209
+ BOND = 23.5531 ANGLE = 22.1387 DIHED = 20.9909
+ 1-4 NB = 15.7398 1-4 EEL = -693.4665 VDWAALS = 2771.2736
+ EELEC = -21186.2504 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.9611
+ Density = 0.9805
+ DV/DL = -67.3518
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 288.03 PRESS = 0.0
+ Etot = -15679.0246 EKtot = 3417.6458 EPtot = -19096.6704
+ BOND = 32.2777 ANGLE = 24.3794 DIHED = 19.9274
+ 1-4 NB = 16.2879 1-4 EEL = -696.4825 VDWAALS = 2797.5665
+ EELEC = -21290.6267 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59770.3524
+ Density = 0.9925
+ DV/DL = -72.7398
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 74000 TIME(PS) = 168.000 TEMP(K) = 288.03 PRESS = 0.0
+ Etot = -15679.0246 EKtot = 3417.6458 EPtot = -19096.6704
+ BOND = 32.2777 ANGLE = 24.3794 DIHED = 19.9274
+ 1-4 NB = 16.2879 1-4 EEL = -696.4825 VDWAALS = 2797.5665
+ EELEC = -21290.6267 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59770.3524
+ Density = 0.9925
+ DV/DL = -72.7398
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 299.71 PRESS = 0.0
+ Etot = -15587.5250 EKtot = 3556.2126 EPtot = -19143.7377
+ BOND = 22.6906 ANGLE = 23.7995 DIHED = 19.2617
+ 1-4 NB = 14.6229 1-4 EEL = -695.2747 VDWAALS = 2806.5650
+ EELEC = -21335.4026 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59521.8534
+ Density = 0.9967
+ DV/DL = -70.3994
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 75000 TIME(PS) = 170.000 TEMP(K) = 299.71 PRESS = 0.0
+ Etot = -15587.5250 EKtot = 3556.2126 EPtot = -19143.7377
+ BOND = 22.6906 ANGLE = 23.7995 DIHED = 19.2617
+ 1-4 NB = 14.6229 1-4 EEL = -695.2747 VDWAALS = 2806.5650
+ EELEC = -21335.4026 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59521.8534
+ Density = 0.9967
+ DV/DL = -70.3994
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 296.48 PRESS = 0.0
+ Etot = -15502.0315 EKtot = 3517.9155 EPtot = -19019.9470
+ BOND = 19.6328 ANGLE = 23.2163 DIHED = 17.0387
+ 1-4 NB = 14.6046 1-4 EEL = -692.0383 VDWAALS = 2672.0130
+ EELEC = -21074.4141 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60144.8937
+ Density = 0.9863
+ DV/DL = -76.4923
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 76000 TIME(PS) = 172.000 TEMP(K) = 296.48 PRESS = 0.0
+ Etot = -15502.0315 EKtot = 3517.9155 EPtot = -19019.9470
+ BOND = 19.6328 ANGLE = 23.2163 DIHED = 17.0387
+ 1-4 NB = 14.6046 1-4 EEL = -692.0383 VDWAALS = 2672.0130
+ EELEC = -21074.4141 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60144.8937
+ Density = 0.9863
+ DV/DL = -76.4923
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 293.20 PRESS = 0.0
+ Etot = -15495.1218 EKtot = 3478.9368 EPtot = -18974.0586
+ BOND = 20.4076 ANGLE = 22.0185 DIHED = 24.3867
+ 1-4 NB = 14.9450 1-4 EEL = -695.6306 VDWAALS = 2792.8063
+ EELEC = -21152.9921 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59913.0430
+ Density = 0.9902
+ DV/DL = -70.0643
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 77000 TIME(PS) = 174.000 TEMP(K) = 293.20 PRESS = 0.0
+ Etot = -15495.1218 EKtot = 3478.9368 EPtot = -18974.0586
+ BOND = 20.4076 ANGLE = 22.0185 DIHED = 24.3867
+ 1-4 NB = 14.9450 1-4 EEL = -695.6306 VDWAALS = 2792.8063
+ EELEC = -21152.9921 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59913.0430
+ Density = 0.9902
+ DV/DL = -70.0643
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 296.86 PRESS = 0.0
+ Etot = -15529.0104 EKtot = 3522.3633 EPtot = -19051.3737
+ BOND = 20.5303 ANGLE = 28.4188 DIHED = 22.8591
+ 1-4 NB = 15.3569 1-4 EEL = -687.9782 VDWAALS = 2808.3745
+ EELEC = -21258.9351 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.6637
+ Density = 0.9899
+ DV/DL = -83.3372
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 78000 TIME(PS) = 176.000 TEMP(K) = 296.86 PRESS = 0.0
+ Etot = -15529.0104 EKtot = 3522.3633 EPtot = -19051.3737
+ BOND = 20.5303 ANGLE = 28.4188 DIHED = 22.8591
+ 1-4 NB = 15.3569 1-4 EEL = -687.9782 VDWAALS = 2808.3745
+ EELEC = -21258.9351 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.6637
+ Density = 0.9899
+ DV/DL = -83.3372
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 298.37 PRESS = 0.0
+ Etot = -15547.5120 EKtot = 3540.3035 EPtot = -19087.8154
+ BOND = 23.3177 ANGLE = 21.8421 DIHED = 27.4015
+ 1-4 NB = 13.6035 1-4 EEL = -689.0232 VDWAALS = 2737.7155
+ EELEC = -21222.6725 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.7012
+ Density = 0.9902
+ DV/DL = -77.7888
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 79000 TIME(PS) = 178.000 TEMP(K) = 298.37 PRESS = 0.0
+ Etot = -15547.5120 EKtot = 3540.3035 EPtot = -19087.8154
+ BOND = 23.3177 ANGLE = 21.8421 DIHED = 27.4015
+ 1-4 NB = 13.6035 1-4 EEL = -689.0232 VDWAALS = 2737.7155
+ EELEC = -21222.6725 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.7012
+ Density = 0.9902
+ DV/DL = -77.7888
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 303.72 PRESS = 0.0
+ Etot = -15455.2424 EKtot = 3603.8391 EPtot = -19059.0815
+ BOND = 20.9040 ANGLE = 20.0804 DIHED = 21.7405
+ 1-4 NB = 16.3418 1-4 EEL = -695.9232 VDWAALS = 2766.1045
+ EELEC = -21208.3295 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59463.0298
+ Density = 0.9977
+ DV/DL = -80.8754
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 80000 TIME(PS) = 180.000 TEMP(K) = 303.72 PRESS = 0.0
+ Etot = -15455.2424 EKtot = 3603.8391 EPtot = -19059.0815
+ BOND = 20.9040 ANGLE = 20.0804 DIHED = 21.7405
+ 1-4 NB = 16.3418 1-4 EEL = -695.9232 VDWAALS = 2766.1045
+ EELEC = -21208.3295 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59463.0298
+ Density = 0.9977
+ DV/DL = -80.8754
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 299.20 PRESS = 0.0
+ Etot = -15498.5175 EKtot = 3550.1323 EPtot = -19048.6498
+ BOND = 22.0394 ANGLE = 21.0580 DIHED = 31.4826
+ 1-4 NB = 14.5441 1-4 EEL = -692.4101 VDWAALS = 2811.8562
+ EELEC = -21257.2200 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59577.3520
+ Density = 0.9957
+ DV/DL = -70.0746
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 81000 TIME(PS) = 182.000 TEMP(K) = 299.20 PRESS = 0.0
+ Etot = -15498.5175 EKtot = 3550.1323 EPtot = -19048.6498
+ BOND = 22.0394 ANGLE = 21.0580 DIHED = 31.4826
+ 1-4 NB = 14.5441 1-4 EEL = -692.4101 VDWAALS = 2811.8562
+ EELEC = -21257.2200 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59577.3520
+ Density = 0.9957
+ DV/DL = -70.0746
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 292.49 PRESS = 0.0
+ Etot = -15473.9181 EKtot = 3470.5630 EPtot = -18944.4811
+ BOND = 24.7177 ANGLE = 25.3944 DIHED = 22.2949
+ 1-4 NB = 15.7875 1-4 EEL = -700.1840 VDWAALS = 2640.8834
+ EELEC = -20973.3749 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.5666
+ Density = 0.9848
+ DV/DL = -72.1171
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 82000 TIME(PS) = 184.000 TEMP(K) = 292.49 PRESS = 0.0
+ Etot = -15473.9181 EKtot = 3470.5630 EPtot = -18944.4811
+ BOND = 24.7177 ANGLE = 25.3944 DIHED = 22.2949
+ 1-4 NB = 15.7875 1-4 EEL = -700.1840 VDWAALS = 2640.8834
+ EELEC = -20973.3749 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60238.5666
+ Density = 0.9848
+ DV/DL = -72.1171
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 295.88 PRESS = 0.0
+ Etot = -15689.8763 EKtot = 3510.7651 EPtot = -19200.6414
+ BOND = 20.1578 ANGLE = 25.8562 DIHED = 23.2220
+ 1-4 NB = 14.0882 1-4 EEL = -693.3000 VDWAALS = 2967.6521
+ EELEC = -21558.3178 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.1120
+ Density = 0.9885
+ DV/DL = -81.0819
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 83000 TIME(PS) = 186.000 TEMP(K) = 295.88 PRESS = 0.0
+ Etot = -15689.8763 EKtot = 3510.7651 EPtot = -19200.6414
+ BOND = 20.1578 ANGLE = 25.8562 DIHED = 23.2220
+ 1-4 NB = 14.0882 1-4 EEL = -693.3000 VDWAALS = 2967.6521
+ EELEC = -21558.3178 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.1120
+ Density = 0.9885
+ DV/DL = -81.0819
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 301.46 PRESS = 0.0
+ Etot = -15460.2127 EKtot = 3576.9666 EPtot = -19037.1793
+ BOND = 23.9961 ANGLE = 21.7626 DIHED = 24.5648
+ 1-4 NB = 16.0224 1-4 EEL = -690.8075 VDWAALS = 2801.2373
+ EELEC = -21233.9550 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.4284
+ Density = 0.9904
+ DV/DL = -77.2479
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 84000 TIME(PS) = 188.000 TEMP(K) = 301.46 PRESS = 0.0
+ Etot = -15460.2127 EKtot = 3576.9666 EPtot = -19037.1793
+ BOND = 23.9961 ANGLE = 21.7626 DIHED = 24.5648
+ 1-4 NB = 16.0224 1-4 EEL = -690.8075 VDWAALS = 2801.2373
+ EELEC = -21233.9550 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59895.4284
+ Density = 0.9904
+ DV/DL = -77.2479
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 297.26 PRESS = 0.0
+ Etot = -15652.2198 EKtot = 3527.1592 EPtot = -19179.3790
+ BOND = 20.8151 ANGLE = 20.6075 DIHED = 32.9155
+ 1-4 NB = 13.9642 1-4 EEL = -686.9693 VDWAALS = 2901.8631
+ EELEC = -21482.5751 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59691.2906
+ Density = 0.9938
+ DV/DL = -77.0258
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 85000 TIME(PS) = 190.000 TEMP(K) = 297.26 PRESS = 0.0
+ Etot = -15652.2198 EKtot = 3527.1592 EPtot = -19179.3790
+ BOND = 20.8151 ANGLE = 20.6075 DIHED = 32.9155
+ 1-4 NB = 13.9642 1-4 EEL = -686.9693 VDWAALS = 2901.8631
+ EELEC = -21482.5751 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59691.2906
+ Density = 0.9938
+ DV/DL = -77.0258
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 295.32 PRESS = 0.0
+ Etot = -15648.9648 EKtot = 3504.1580 EPtot = -19153.1228
+ BOND = 23.4937 ANGLE = 26.0481 DIHED = 24.8616
+ 1-4 NB = 18.7397 1-4 EEL = -699.9424 VDWAALS = 2875.3028
+ EELEC = -21421.6263 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.0489
+ Density = 0.9913
+ DV/DL = -72.0769
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 86000 TIME(PS) = 192.000 TEMP(K) = 295.32 PRESS = 0.0
+ Etot = -15648.9648 EKtot = 3504.1580 EPtot = -19153.1228
+ BOND = 23.4937 ANGLE = 26.0481 DIHED = 24.8616
+ 1-4 NB = 18.7397 1-4 EEL = -699.9424 VDWAALS = 2875.3028
+ EELEC = -21421.6263 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.0489
+ Density = 0.9913
+ DV/DL = -72.0769
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 293.51 PRESS = 0.0
+ Etot = -15640.5707 EKtot = 3482.6326 EPtot = -19123.2032
+ BOND = 23.1834 ANGLE = 27.8349 DIHED = 18.0390
+ 1-4 NB = 17.1113 1-4 EEL = -696.1954 VDWAALS = 2880.3974
+ EELEC = -21393.5737 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59779.0072
+ Density = 0.9924
+ DV/DL = -75.1076
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 87000 TIME(PS) = 194.000 TEMP(K) = 293.51 PRESS = 0.0
+ Etot = -15640.5707 EKtot = 3482.6326 EPtot = -19123.2032
+ BOND = 23.1834 ANGLE = 27.8349 DIHED = 18.0390
+ 1-4 NB = 17.1113 1-4 EEL = -696.1954 VDWAALS = 2880.3974
+ EELEC = -21393.5737 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59779.0072
+ Density = 0.9924
+ DV/DL = -75.1076
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 301.15 PRESS = 0.0
+ Etot = -15575.8606 EKtot = 3573.2703 EPtot = -19149.1309
+ BOND = 19.2877 ANGLE = 25.3635 DIHED = 20.5211
+ 1-4 NB = 15.6839 1-4 EEL = -691.4194 VDWAALS = 2757.5857
+ EELEC = -21296.1533 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59870.5946
+ Density = 0.9909
+ DV/DL = -81.6066
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 88000 TIME(PS) = 196.000 TEMP(K) = 301.15 PRESS = 0.0
+ Etot = -15575.8606 EKtot = 3573.2703 EPtot = -19149.1309
+ BOND = 19.2877 ANGLE = 25.3635 DIHED = 20.5211
+ 1-4 NB = 15.6839 1-4 EEL = -691.4194 VDWAALS = 2757.5857
+ EELEC = -21296.1533 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59870.5946
+ Density = 0.9909
+ DV/DL = -81.6066
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 294.91 PRESS = 0.0
+ Etot = -15651.5885 EKtot = 3499.3181 EPtot = -19150.9067
+ BOND = 24.6277 ANGLE = 25.1778 DIHED = 21.9684
+ 1-4 NB = 13.9195 1-4 EEL = -684.7440 VDWAALS = 2880.9156
+ EELEC = -21432.7717 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.4734
+ Density = 0.9941
+ DV/DL = -71.6112
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 89000 TIME(PS) = 198.000 TEMP(K) = 294.91 PRESS = 0.0
+ Etot = -15651.5885 EKtot = 3499.3181 EPtot = -19150.9067
+ BOND = 24.6277 ANGLE = 25.1778 DIHED = 21.9684
+ 1-4 NB = 13.9195 1-4 EEL = -684.7440 VDWAALS = 2880.9156
+ EELEC = -21432.7717 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.4734
+ Density = 0.9941
+ DV/DL = -71.6112
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 298.06 PRESS = 0.0
+ Etot = -15633.9675 EKtot = 3536.6501 EPtot = -19170.6177
+ BOND = 37.6061 ANGLE = 20.7352 DIHED = 31.5284
+ 1-4 NB = 15.3774 1-4 EEL = -698.0991 VDWAALS = 2805.8075
+ EELEC = -21383.5731 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59660.2455
+ Density = 0.9944
+ DV/DL = -78.4754
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 90000 TIME(PS) = 200.000 TEMP(K) = 298.06 PRESS = 0.0
+ Etot = -15633.9675 EKtot = 3536.6501 EPtot = -19170.6177
+ BOND = 37.6061 ANGLE = 20.7352 DIHED = 31.5284
+ 1-4 NB = 15.3774 1-4 EEL = -698.0991 VDWAALS = 2805.8075
+ EELEC = -21383.5731 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59660.2455
+ Density = 0.9944
+ DV/DL = -78.4754
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 294.29 PRESS = 0.0
+ Etot = -15644.9544 EKtot = 3491.8491 EPtot = -19136.8035
+ BOND = 17.2224 ANGLE = 16.7024 DIHED = 23.2909
+ 1-4 NB = 15.0229 1-4 EEL = -690.8845 VDWAALS = 2772.5520
+ EELEC = -21290.7096 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.6782
+ Density = 0.9901
+ DV/DL = -70.6501
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 91000 TIME(PS) = 202.000 TEMP(K) = 294.29 PRESS = 0.0
+ Etot = -15644.9544 EKtot = 3491.8491 EPtot = -19136.8035
+ BOND = 17.2224 ANGLE = 16.7024 DIHED = 23.2909
+ 1-4 NB = 15.0229 1-4 EEL = -690.8845 VDWAALS = 2772.5520
+ EELEC = -21290.7096 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.6782
+ Density = 0.9901
+ DV/DL = -70.6501
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 295.30 PRESS = 0.0
+ Etot = -15491.3706 EKtot = 3503.8672 EPtot = -18995.2378
+ BOND = 25.3829 ANGLE = 20.8112 DIHED = 16.8292
+ 1-4 NB = 17.2831 1-4 EEL = -692.4887 VDWAALS = 2740.2935
+ EELEC = -21123.3491 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.3957
+ Density = 0.9878
+ DV/DL = -76.3934
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 92000 TIME(PS) = 204.000 TEMP(K) = 295.30 PRESS = 0.0
+ Etot = -15491.3706 EKtot = 3503.8672 EPtot = -18995.2378
+ BOND = 25.3829 ANGLE = 20.8112 DIHED = 16.8292
+ 1-4 NB = 17.2831 1-4 EEL = -692.4887 VDWAALS = 2740.2935
+ EELEC = -21123.3491 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.3957
+ Density = 0.9878
+ DV/DL = -76.3934
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 305.03 PRESS = 0.0
+ Etot = -15442.9851 EKtot = 3619.3550 EPtot = -19062.3400
+ BOND = 16.9932 ANGLE = 24.1484 DIHED = 23.3597
+ 1-4 NB = 16.7565 1-4 EEL = -688.0649 VDWAALS = 2840.1784
+ EELEC = -21295.7114 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.8585
+ Density = 0.9890
+ DV/DL = -77.9034
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 93000 TIME(PS) = 206.000 TEMP(K) = 305.03 PRESS = 0.0
+ Etot = -15442.9851 EKtot = 3619.3550 EPtot = -19062.3400
+ BOND = 16.9932 ANGLE = 24.1484 DIHED = 23.3597
+ 1-4 NB = 16.7565 1-4 EEL = -688.0649 VDWAALS = 2840.1784
+ EELEC = -21295.7114 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.8585
+ Density = 0.9890
+ DV/DL = -77.9034
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 295.29 PRESS = 0.0
+ Etot = -15462.0212 EKtot = 3503.7407 EPtot = -18965.7619
+ BOND = 24.6468 ANGLE = 16.6301 DIHED = 21.7802
+ 1-4 NB = 17.5913 1-4 EEL = -692.8425 VDWAALS = 2641.4329
+ EELEC = -20995.0007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60243.9863
+ Density = 0.9847
+ DV/DL = -73.1004
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 94000 TIME(PS) = 208.000 TEMP(K) = 295.29 PRESS = 0.0
+ Etot = -15462.0212 EKtot = 3503.7407 EPtot = -18965.7619
+ BOND = 24.6468 ANGLE = 16.6301 DIHED = 21.7802
+ 1-4 NB = 17.5913 1-4 EEL = -692.8425 VDWAALS = 2641.4329
+ EELEC = -20995.0007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60243.9863
+ Density = 0.9847
+ DV/DL = -73.1004
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 301.68 PRESS = 0.0
+ Etot = -15419.2115 EKtot = 3579.5771 EPtot = -18998.7887
+ BOND = 16.1749 ANGLE = 25.9419 DIHED = 25.5809
+ 1-4 NB = 14.4979 1-4 EEL = -691.7073 VDWAALS = 2717.3131
+ EELEC = -21106.5901 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.9433
+ Density = 0.9855
+ DV/DL = -66.7787
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 95000 TIME(PS) = 210.000 TEMP(K) = 301.68 PRESS = 0.0
+ Etot = -15419.2115 EKtot = 3579.5771 EPtot = -18998.7887
+ BOND = 16.1749 ANGLE = 25.9419 DIHED = 25.5809
+ 1-4 NB = 14.4979 1-4 EEL = -691.7073 VDWAALS = 2717.3131
+ EELEC = -21106.5901 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.9433
+ Density = 0.9855
+ DV/DL = -66.7787
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 299.06 PRESS = 0.0
+ Etot = -15587.6890 EKtot = 3548.4910 EPtot = -19136.1800
+ BOND = 19.0949 ANGLE = 19.4460 DIHED = 18.9310
+ 1-4 NB = 14.9180 1-4 EEL = -686.7263 VDWAALS = 2825.9441
+ EELEC = -21347.7877 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.2415
+ Density = 0.9904
+ DV/DL = -69.2553
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 96000 TIME(PS) = 212.000 TEMP(K) = 299.06 PRESS = 0.0
+ Etot = -15587.6890 EKtot = 3548.4910 EPtot = -19136.1800
+ BOND = 19.0949 ANGLE = 19.4460 DIHED = 18.9310
+ 1-4 NB = 14.9180 1-4 EEL = -686.7263 VDWAALS = 2825.9441
+ EELEC = -21347.7877 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59899.2415
+ Density = 0.9904
+ DV/DL = -69.2553
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 297.31 PRESS = 0.0
+ Etot = -15578.8154 EKtot = 3527.7095 EPtot = -19106.5248
+ BOND = 21.2805 ANGLE = 20.5804 DIHED = 21.9070
+ 1-4 NB = 18.1685 1-4 EEL = -692.1886 VDWAALS = 2839.7128
+ EELEC = -21335.9855 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60325.4806
+ Density = 0.9834
+ DV/DL = -72.5550
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 97000 TIME(PS) = 214.000 TEMP(K) = 297.31 PRESS = 0.0
+ Etot = -15578.8154 EKtot = 3527.7095 EPtot = -19106.5248
+ BOND = 21.2805 ANGLE = 20.5804 DIHED = 21.9070
+ 1-4 NB = 18.1685 1-4 EEL = -692.1886 VDWAALS = 2839.7128
+ EELEC = -21335.9855 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60325.4806
+ Density = 0.9834
+ DV/DL = -72.5550
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 306.01 PRESS = 0.0
+ Etot = -15503.8556 EKtot = 3630.9683 EPtot = -19134.8239
+ BOND = 20.3766 ANGLE = 23.5265 DIHED = 24.1315
+ 1-4 NB = 16.0347 1-4 EEL = -696.0439 VDWAALS = 2859.4647
+ EELEC = -21382.3138 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.0015
+ Density = 0.9923
+ DV/DL = -62.5833
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 98000 TIME(PS) = 216.000 TEMP(K) = 306.01 PRESS = 0.0
+ Etot = -15503.8556 EKtot = 3630.9683 EPtot = -19134.8239
+ BOND = 20.3766 ANGLE = 23.5265 DIHED = 24.1315
+ 1-4 NB = 16.0347 1-4 EEL = -696.0439 VDWAALS = 2859.4647
+ EELEC = -21382.3138 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.0015
+ Density = 0.9923
+ DV/DL = -62.5833
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 296.73 PRESS = 0.0
+ Etot = -15523.7725 EKtot = 3520.8613 EPtot = -19044.6338
+ BOND = 21.3555 ANGLE = 21.2368 DIHED = 29.7660
+ 1-4 NB = 17.8615 1-4 EEL = -698.5061 VDWAALS = 2799.3944
+ EELEC = -21235.7419 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.3519
+ Density = 0.9886
+ DV/DL = -68.9750
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 99000 TIME(PS) = 218.000 TEMP(K) = 296.73 PRESS = 0.0
+ Etot = -15523.7725 EKtot = 3520.8613 EPtot = -19044.6338
+ BOND = 21.3555 ANGLE = 21.2368 DIHED = 29.7660
+ 1-4 NB = 17.8615 1-4 EEL = -698.5061 VDWAALS = 2799.3944
+ EELEC = -21235.7419 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.3519
+ Density = 0.9886
+ DV/DL = -68.9750
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.16 PRESS = 0.0
+ Etot = -15491.4395 EKtot = 3525.9609 EPtot = -19017.4004
+ BOND = 16.3039 ANGLE = 22.9579 DIHED = 31.0816
+ 1-4 NB = 14.3487 1-4 EEL = -689.4328 VDWAALS = 2761.6060
+ EELEC = -21174.2657 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.7650
+ Density = 0.9813
+ DV/DL = -77.4150
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.16 PRESS = 0.0
+ Etot = -15491.4395 EKtot = 3525.9609 EPtot = -19017.4004
+ BOND = 16.3039 ANGLE = 22.9579 DIHED = 31.0816
+ 1-4 NB = 14.3487 1-4 EEL = -689.4328 VDWAALS = 2761.6060
+ EELEC = -21174.2657 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.7650
+ Density = 0.9813
+ DV/DL = -77.4150
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.57 PRESS = 0.0
+ Etot = -15541.1637 EKtot = 3530.8743 EPtot = -19072.0380
+ BOND = 21.4833 ANGLE = 23.7558 DIHED = 22.9870
+ 1-4 NB = 15.6751 1-4 EEL = -691.4935 VDWAALS = 2778.9350
+ EELEC = -21243.3806 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.3826
+ Density = 0.9873
+ DV/DL = -74.2139
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.84 PRESS = 0.0
+ Etot = 81.3900 EKtot = 45.5771 EPtot = 66.6747
+ BOND = 4.1910 ANGLE = 3.7552 DIHED = 3.9333
+ 1-4 NB = 1.4678 1-4 EEL = 4.4132 VDWAALS = 70.6188
+ EELEC = 111.8181 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 334.0474
+ Density = 0.0055
+ DV/DL = 4.3699
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 297.57 PRESS = 0.0
+ Etot = -15541.1637 EKtot = 3530.8743 EPtot = -19072.0380
+ BOND = 21.4833 ANGLE = 23.7558 DIHED = 22.9870
+ 1-4 NB = 15.6751 1-4 EEL = -691.4935 VDWAALS = 2778.9350
+ EELEC = -21243.3806 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.3826
+ Density = 0.9873
+ DV/DL = -74.2139
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.84 PRESS = 0.0
+ Etot = 81.3900 EKtot = 45.5771 EPtot = 66.6747
+ BOND = 4.1910 ANGLE = 3.7552 DIHED = 3.9333
+ 1-4 NB = 1.4678 1-4 EEL = 4.4132 VDWAALS = 70.6188
+ EELEC = 111.8181 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 334.0474
+ Density = 0.0055
+ DV/DL = 4.3699
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 100000 TIME(PS) = 220.000 TEMP(K) = 3.84 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -73.4697
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -73.4697
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 297.40 PRESS = 0.0
+ Etot = -15472.6811 EKtot = 3528.8430 EPtot = -19001.5241
+ BOND = 21.5727 ANGLE = 12.1176 DIHED = 25.3350
+ 1-4 NB = 18.0739 1-4 EEL = -695.5631 VDWAALS = 2746.4922
+ EELEC = -21129.5524 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60652.2217
+ Density = 0.9781
+ DV/DL = -64.3474
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 101000 TIME(PS) = 222.000 TEMP(K) = 297.40 PRESS = 0.0
+ Etot = -15472.6811 EKtot = 3528.8430 EPtot = -19001.5241
+ BOND = 21.5727 ANGLE = 12.1176 DIHED = 25.3350
+ 1-4 NB = 18.0739 1-4 EEL = -695.5631 VDWAALS = 2746.4922
+ EELEC = -21129.5524 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60652.2217
+ Density = 0.9781
+ DV/DL = -64.3474
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 297.87 PRESS = 0.0
+ Etot = -15403.7523 EKtot = 3534.4060 EPtot = -18938.1583
+ BOND = 15.2514 ANGLE = 24.4155 DIHED = 22.9251
+ 1-4 NB = 16.1118 1-4 EEL = -698.6182 VDWAALS = 2702.5642
+ EELEC = -21020.8082 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.2827
+ Density = 0.9851
+ DV/DL = -76.8223
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 102000 TIME(PS) = 224.000 TEMP(K) = 297.87 PRESS = 0.0
+ Etot = -15403.7523 EKtot = 3534.4060 EPtot = -18938.1583
+ BOND = 15.2514 ANGLE = 24.4155 DIHED = 22.9251
+ 1-4 NB = 16.1118 1-4 EEL = -698.6182 VDWAALS = 2702.5642
+ EELEC = -21020.8082 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60220.2827
+ Density = 0.9851
+ DV/DL = -76.8223
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 293.01 PRESS = 0.0
+ Etot = -15502.8164 EKtot = 3476.7112 EPtot = -18979.5276
+ BOND = 22.1835 ANGLE = 19.9238 DIHED = 23.5160
+ 1-4 NB = 15.8413 1-4 EEL = -689.3963 VDWAALS = 2780.7194
+ EELEC = -21152.3154 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60281.5995
+ Density = 0.9841
+ DV/DL = -76.1071
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 103000 TIME(PS) = 226.000 TEMP(K) = 293.01 PRESS = 0.0
+ Etot = -15502.8164 EKtot = 3476.7112 EPtot = -18979.5276
+ BOND = 22.1835 ANGLE = 19.9238 DIHED = 23.5160
+ 1-4 NB = 15.8413 1-4 EEL = -689.3963 VDWAALS = 2780.7194
+ EELEC = -21152.3154 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60281.5995
+ Density = 0.9841
+ DV/DL = -76.1071
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 299.12 PRESS = 0.0
+ Etot = -15524.8216 EKtot = 3549.2253 EPtot = -19074.0470
+ BOND = 21.0279 ANGLE = 25.8370 DIHED = 23.8367
+ 1-4 NB = 15.1936 1-4 EEL = -694.3529 VDWAALS = 2768.7548
+ EELEC = -21234.3439 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.0679
+ Density = 0.9849
+ DV/DL = -71.1532
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 104000 TIME(PS) = 228.000 TEMP(K) = 299.12 PRESS = 0.0
+ Etot = -15524.8216 EKtot = 3549.2253 EPtot = -19074.0470
+ BOND = 21.0279 ANGLE = 25.8370 DIHED = 23.8367
+ 1-4 NB = 15.1936 1-4 EEL = -694.3529 VDWAALS = 2768.7548
+ EELEC = -21234.3439 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60235.0679
+ Density = 0.9849
+ DV/DL = -71.1532
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 292.79 PRESS = 0.0
+ Etot = -15552.1990 EKtot = 3474.0999 EPtot = -19026.2989
+ BOND = 20.4854 ANGLE = 23.3827 DIHED = 19.3409
+ 1-4 NB = 14.9527 1-4 EEL = -692.4071 VDWAALS = 2876.0496
+ EELEC = -21288.1030 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60157.7167
+ Density = 0.9861
+ DV/DL = -73.6367
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 105000 TIME(PS) = 230.000 TEMP(K) = 292.79 PRESS = 0.0
+ Etot = -15552.1990 EKtot = 3474.0999 EPtot = -19026.2989
+ BOND = 20.4854 ANGLE = 23.3827 DIHED = 19.3409
+ 1-4 NB = 14.9527 1-4 EEL = -692.4071 VDWAALS = 2876.0496
+ EELEC = -21288.1030 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60157.7167
+ Density = 0.9861
+ DV/DL = -73.6367
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 289.59 PRESS = 0.0
+ Etot = -15709.3192 EKtot = 3436.1431 EPtot = -19145.4622
+ BOND = 17.4948 ANGLE = 19.1923 DIHED = 18.2101
+ 1-4 NB = 15.1855 1-4 EEL = -687.5890 VDWAALS = 2794.7167
+ EELEC = -21322.6726 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.8733
+ Density = 0.9882
+ DV/DL = -65.5103
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 106000 TIME(PS) = 232.000 TEMP(K) = 289.59 PRESS = 0.0
+ Etot = -15709.3192 EKtot = 3436.1431 EPtot = -19145.4622
+ BOND = 17.4948 ANGLE = 19.1923 DIHED = 18.2101
+ 1-4 NB = 15.1855 1-4 EEL = -687.5890 VDWAALS = 2794.7167
+ EELEC = -21322.6726 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.8733
+ Density = 0.9882
+ DV/DL = -65.5103
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 297.24 PRESS = 0.0
+ Etot = -15643.2600 EKtot = 3526.9360 EPtot = -19170.1960
+ BOND = 23.6409 ANGLE = 21.5363 DIHED = 16.9619
+ 1-4 NB = 16.9272 1-4 EEL = -693.9273 VDWAALS = 2709.8511
+ EELEC = -21265.1861 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.8733
+ Density = 0.9882
+ DV/DL = -68.8138
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 107000 TIME(PS) = 234.000 TEMP(K) = 297.24 PRESS = 0.0
+ Etot = -15643.2600 EKtot = 3526.9360 EPtot = -19170.1960
+ BOND = 23.6409 ANGLE = 21.5363 DIHED = 16.9619
+ 1-4 NB = 16.9272 1-4 EEL = -693.9273 VDWAALS = 2709.8511
+ EELEC = -21265.1861 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.8733
+ Density = 0.9882
+ DV/DL = -68.8138
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 300.69 PRESS = 0.0
+ Etot = -15494.0063 EKtot = 3567.7937 EPtot = -19061.8000
+ BOND = 19.3412 ANGLE = 22.1890 DIHED = 28.0034
+ 1-4 NB = 16.7904 1-4 EEL = -687.1074 VDWAALS = 2698.3186
+ EELEC = -21159.3353 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60533.8345
+ Density = 0.9800
+ DV/DL = -68.4290
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 108000 TIME(PS) = 236.000 TEMP(K) = 300.69 PRESS = 0.0
+ Etot = -15494.0063 EKtot = 3567.7937 EPtot = -19061.8000
+ BOND = 19.3412 ANGLE = 22.1890 DIHED = 28.0034
+ 1-4 NB = 16.7904 1-4 EEL = -687.1074 VDWAALS = 2698.3186
+ EELEC = -21159.3353 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60533.8345
+ Density = 0.9800
+ DV/DL = -68.4290
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 301.04 PRESS = 0.0
+ Etot = -15457.6571 EKtot = 3572.0012 EPtot = -19029.6583
+ BOND = 27.2180 ANGLE = 26.2030 DIHED = 29.0987
+ 1-4 NB = 17.2674 1-4 EEL = -692.8840 VDWAALS = 2759.9096
+ EELEC = -21196.4711 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60492.4090
+ Density = 0.9807
+ DV/DL = -73.3664
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 109000 TIME(PS) = 238.000 TEMP(K) = 301.04 PRESS = 0.0
+ Etot = -15457.6571 EKtot = 3572.0012 EPtot = -19029.6583
+ BOND = 27.2180 ANGLE = 26.2030 DIHED = 29.0987
+ 1-4 NB = 17.2674 1-4 EEL = -692.8840 VDWAALS = 2759.9096
+ EELEC = -21196.4711 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60492.4090
+ Density = 0.9807
+ DV/DL = -73.3664
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 297.02 PRESS = 0.0
+ Etot = -15507.8907 EKtot = 3524.2380 EPtot = -19032.1287
+ BOND = 21.7689 ANGLE = 24.7949 DIHED = 26.5614
+ 1-4 NB = 16.9552 1-4 EEL = -694.4479 VDWAALS = 2811.2139
+ EELEC = -21238.9751 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.2163
+ Density = 0.9846
+ DV/DL = -81.3161
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 110000 TIME(PS) = 240.000 TEMP(K) = 297.02 PRESS = 0.0
+ Etot = -15507.8907 EKtot = 3524.2380 EPtot = -19032.1287
+ BOND = 21.7689 ANGLE = 24.7949 DIHED = 26.5614
+ 1-4 NB = 16.9552 1-4 EEL = -694.4479 VDWAALS = 2811.2139
+ EELEC = -21238.9751 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60250.2163
+ Density = 0.9846
+ DV/DL = -81.3161
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 301.56 PRESS = 0.0
+ Etot = -15590.3002 EKtot = 3578.1519 EPtot = -19168.4520
+ BOND = 23.8587 ANGLE = 21.5341 DIHED = 26.2405
+ 1-4 NB = 13.5509 1-4 EEL = -693.0499 VDWAALS = 2824.9003
+ EELEC = -21385.4866 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59727.2276
+ Density = 0.9932
+ DV/DL = -79.7034
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 111000 TIME(PS) = 242.000 TEMP(K) = 301.56 PRESS = 0.0
+ Etot = -15590.3002 EKtot = 3578.1519 EPtot = -19168.4520
+ BOND = 23.8587 ANGLE = 21.5341 DIHED = 26.2405
+ 1-4 NB = 13.5509 1-4 EEL = -693.0499 VDWAALS = 2824.9003
+ EELEC = -21385.4866 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59727.2276
+ Density = 0.9932
+ DV/DL = -79.7034
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 294.79 PRESS = 0.0
+ Etot = -15592.6009 EKtot = 3497.8188 EPtot = -19090.4197
+ BOND = 21.7320 ANGLE = 23.3038 DIHED = 19.8793
+ 1-4 NB = 18.2255 1-4 EEL = -695.6493 VDWAALS = 2801.3927
+ EELEC = -21279.3037 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.0594
+ Density = 0.9906
+ DV/DL = -59.4188
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 112000 TIME(PS) = 244.000 TEMP(K) = 294.79 PRESS = 0.0
+ Etot = -15592.6009 EKtot = 3497.8188 EPtot = -19090.4197
+ BOND = 21.7320 ANGLE = 23.3038 DIHED = 19.8793
+ 1-4 NB = 18.2255 1-4 EEL = -695.6493 VDWAALS = 2801.3927
+ EELEC = -21279.3037 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59887.0594
+ Density = 0.9906
+ DV/DL = -59.4188
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 296.12 PRESS = 0.0
+ Etot = -15547.6886 EKtot = 3513.6150 EPtot = -19061.3036
+ BOND = 27.9993 ANGLE = 26.5223 DIHED = 26.2706
+ 1-4 NB = 13.5832 1-4 EEL = -686.8596 VDWAALS = 2750.4928
+ EELEC = -21219.3121 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60205.1453
+ Density = 0.9854
+ DV/DL = -73.2860
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 113000 TIME(PS) = 246.000 TEMP(K) = 296.12 PRESS = 0.0
+ Etot = -15547.6886 EKtot = 3513.6150 EPtot = -19061.3036
+ BOND = 27.9993 ANGLE = 26.5223 DIHED = 26.2706
+ 1-4 NB = 13.5832 1-4 EEL = -686.8596 VDWAALS = 2750.4928
+ EELEC = -21219.3121 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60205.1453
+ Density = 0.9854
+ DV/DL = -73.2860
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 298.52 PRESS = 0.0
+ Etot = -15497.6199 EKtot = 3542.1321 EPtot = -19039.7519
+ BOND = 23.4791 ANGLE = 18.1598 DIHED = 33.9770
+ 1-4 NB = 16.0405 1-4 EEL = -692.1744 VDWAALS = 2806.4624
+ EELEC = -21245.6965 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.6307
+ Density = 0.9884
+ DV/DL = -73.9569
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 114000 TIME(PS) = 248.000 TEMP(K) = 298.52 PRESS = 0.0
+ Etot = -15497.6199 EKtot = 3542.1321 EPtot = -19039.7519
+ BOND = 23.4791 ANGLE = 18.1598 DIHED = 33.9770
+ 1-4 NB = 16.0405 1-4 EEL = -692.1744 VDWAALS = 2806.4624
+ EELEC = -21245.6965 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60019.6307
+ Density = 0.9884
+ DV/DL = -73.9569
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 299.26 PRESS = 0.0
+ Etot = -15573.2875 EKtot = 3550.8193 EPtot = -19124.1068
+ BOND = 18.8176 ANGLE = 21.1585 DIHED = 23.6618
+ 1-4 NB = 17.4101 1-4 EEL = -693.5692 VDWAALS = 2857.4776
+ EELEC = -21369.0633 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.1349
+ Density = 0.9890
+ DV/DL = -72.8757
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 115000 TIME(PS) = 250.000 TEMP(K) = 299.26 PRESS = 0.0
+ Etot = -15573.2875 EKtot = 3550.8193 EPtot = -19124.1068
+ BOND = 18.8176 ANGLE = 21.1585 DIHED = 23.6618
+ 1-4 NB = 17.4101 1-4 EEL = -693.5692 VDWAALS = 2857.4776
+ EELEC = -21369.0633 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59984.1349
+ Density = 0.9890
+ DV/DL = -72.8757
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 305.34 PRESS = 0.0
+ Etot = -15434.8235 EKtot = 3622.9614 EPtot = -19057.7850
+ BOND = 20.4637 ANGLE = 21.7778 DIHED = 26.4859
+ 1-4 NB = 15.2717 1-4 EEL = -692.6739 VDWAALS = 2911.7072
+ EELEC = -21360.8173 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60348.4700
+ Density = 0.9830
+ DV/DL = -67.8653
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 116000 TIME(PS) = 252.000 TEMP(K) = 305.34 PRESS = 0.0
+ Etot = -15434.8235 EKtot = 3622.9614 EPtot = -19057.7850
+ BOND = 20.4637 ANGLE = 21.7778 DIHED = 26.4859
+ 1-4 NB = 15.2717 1-4 EEL = -692.6739 VDWAALS = 2911.7072
+ EELEC = -21360.8173 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60348.4700
+ Density = 0.9830
+ DV/DL = -67.8653
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 293.76 PRESS = 0.0
+ Etot = -15442.4497 EKtot = 3485.6743 EPtot = -18928.1240
+ BOND = 23.9943 ANGLE = 27.7444 DIHED = 24.5652
+ 1-4 NB = 15.5402 1-4 EEL = -687.2289 VDWAALS = 2748.7426
+ EELEC = -21081.4818 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60602.0935
+ Density = 0.9789
+ DV/DL = -79.3852
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 117000 TIME(PS) = 254.000 TEMP(K) = 293.76 PRESS = 0.0
+ Etot = -15442.4497 EKtot = 3485.6743 EPtot = -18928.1240
+ BOND = 23.9943 ANGLE = 27.7444 DIHED = 24.5652
+ 1-4 NB = 15.5402 1-4 EEL = -687.2289 VDWAALS = 2748.7426
+ EELEC = -21081.4818 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60602.0935
+ Density = 0.9789
+ DV/DL = -79.3852
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 302.18 PRESS = 0.0
+ Etot = -15454.8094 EKtot = 3585.5176 EPtot = -19040.3270
+ BOND = 28.0404 ANGLE = 22.1363 DIHED = 27.4096
+ 1-4 NB = 15.0678 1-4 EEL = -695.4344 VDWAALS = 2843.1580
+ EELEC = -21280.7046 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60315.8885
+ Density = 0.9835
+ DV/DL = -75.0847
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 118000 TIME(PS) = 256.000 TEMP(K) = 302.18 PRESS = 0.0
+ Etot = -15454.8094 EKtot = 3585.5176 EPtot = -19040.3270
+ BOND = 28.0404 ANGLE = 22.1363 DIHED = 27.4096
+ 1-4 NB = 15.0678 1-4 EEL = -695.4344 VDWAALS = 2843.1580
+ EELEC = -21280.7046 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60315.8885
+ Density = 0.9835
+ DV/DL = -75.0847
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 300.84 PRESS = 0.0
+ Etot = -15444.8071 EKtot = 3569.6113 EPtot = -19014.4184
+ BOND = 15.4269 ANGLE = 24.8097 DIHED = 24.3295
+ 1-4 NB = 15.8296 1-4 EEL = -684.9448 VDWAALS = 2593.2300
+ EELEC = -21003.0992 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60349.2343
+ Density = 0.9830
+ DV/DL = -78.6160
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 119000 TIME(PS) = 258.000 TEMP(K) = 300.84 PRESS = 0.0
+ Etot = -15444.8071 EKtot = 3569.6113 EPtot = -19014.4184
+ BOND = 15.4269 ANGLE = 24.8097 DIHED = 24.3295
+ 1-4 NB = 15.8296 1-4 EEL = -684.9448 VDWAALS = 2593.2300
+ EELEC = -21003.0992 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60349.2343
+ Density = 0.9830
+ DV/DL = -78.6160
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 300.60 PRESS = 0.0
+ Etot = -15464.4668 EKtot = 3566.7515 EPtot = -19031.2182
+ BOND = 19.9489 ANGLE = 24.4893 DIHED = 17.6941
+ 1-4 NB = 14.8376 1-4 EEL = -688.4210 VDWAALS = 2757.3986
+ EELEC = -21177.1657 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.4233
+ Density = 0.9837
+ DV/DL = -75.2509
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 120000 TIME(PS) = 260.000 TEMP(K) = 300.60 PRESS = 0.0
+ Etot = -15464.4668 EKtot = 3566.7515 EPtot = -19031.2182
+ BOND = 19.9489 ANGLE = 24.4893 DIHED = 17.6941
+ 1-4 NB = 14.8376 1-4 EEL = -688.4210 VDWAALS = 2757.3986
+ EELEC = -21177.1657 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.4233
+ Density = 0.9837
+ DV/DL = -75.2509
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 302.51 PRESS = 0.0
+ Etot = -15421.9065 EKtot = 3589.3938 EPtot = -19011.3003
+ BOND = 20.1102 ANGLE = 23.0957 DIHED = 21.6216
+ 1-4 NB = 16.1300 1-4 EEL = -691.5529 VDWAALS = 2787.4751
+ EELEC = -21188.1799 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.1034
+ Density = 0.9912
+ DV/DL = -77.5137
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 121000 TIME(PS) = 262.000 TEMP(K) = 302.51 PRESS = 0.0
+ Etot = -15421.9065 EKtot = 3589.3938 EPtot = -19011.3003
+ BOND = 20.1102 ANGLE = 23.0957 DIHED = 21.6216
+ 1-4 NB = 16.1300 1-4 EEL = -691.5529 VDWAALS = 2787.4751
+ EELEC = -21188.1799 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59848.1034
+ Density = 0.9912
+ DV/DL = -77.5137
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 296.45 PRESS = 0.0
+ Etot = -15646.1213 EKtot = 3517.5422 EPtot = -19163.6635
+ BOND = 24.4063 ANGLE = 18.5648 DIHED = 20.6327
+ 1-4 NB = 17.4262 1-4 EEL = -698.2685 VDWAALS = 2763.7494
+ EELEC = -21310.1744 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.9333
+ Density = 0.9918
+ DV/DL = -72.3484
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 122000 TIME(PS) = 264.000 TEMP(K) = 296.45 PRESS = 0.0
+ Etot = -15646.1213 EKtot = 3517.5422 EPtot = -19163.6635
+ BOND = 24.4063 ANGLE = 18.5648 DIHED = 20.6327
+ 1-4 NB = 17.4262 1-4 EEL = -698.2685 VDWAALS = 2763.7494
+ EELEC = -21310.1744 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.9333
+ Density = 0.9918
+ DV/DL = -72.3484
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 294.62 PRESS = 0.0
+ Etot = -15593.5905 EKtot = 3495.8721 EPtot = -19089.4626
+ BOND = 25.5179 ANGLE = 32.9230 DIHED = 16.7211
+ 1-4 NB = 15.4237 1-4 EEL = -694.7089 VDWAALS = 2788.6814
+ EELEC = -21274.0208 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59330.9586
+ Density = 0.9999
+ DV/DL = -67.8052
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 123000 TIME(PS) = 266.000 TEMP(K) = 294.62 PRESS = 0.0
+ Etot = -15593.5905 EKtot = 3495.8721 EPtot = -19089.4626
+ BOND = 25.5179 ANGLE = 32.9230 DIHED = 16.7211
+ 1-4 NB = 15.4237 1-4 EEL = -694.7089 VDWAALS = 2788.6814
+ EELEC = -21274.0208 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59330.9586
+ Density = 0.9999
+ DV/DL = -67.8052
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 302.99 PRESS = 0.0
+ Etot = -15453.6304 EKtot = 3595.1519 EPtot = -19048.7822
+ BOND = 18.7334 ANGLE = 23.0400 DIHED = 21.9816
+ 1-4 NB = 15.9766 1-4 EEL = -690.9331 VDWAALS = 2759.7713
+ EELEC = -21197.3520 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.9354
+ Density = 0.9891
+ DV/DL = -71.9484
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 124000 TIME(PS) = 268.000 TEMP(K) = 302.99 PRESS = 0.0
+ Etot = -15453.6304 EKtot = 3595.1519 EPtot = -19048.7822
+ BOND = 18.7334 ANGLE = 23.0400 DIHED = 21.9816
+ 1-4 NB = 15.9766 1-4 EEL = -690.9331 VDWAALS = 2759.7713
+ EELEC = -21197.3520 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.9354
+ Density = 0.9891
+ DV/DL = -71.9484
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 291.34 PRESS = 0.0
+ Etot = -15587.4472 EKtot = 3456.9565 EPtot = -19044.4038
+ BOND = 22.6388 ANGLE = 27.0079 DIHED = 26.1999
+ 1-4 NB = 18.3188 1-4 EEL = -694.0720 VDWAALS = 2775.7327
+ EELEC = -21220.2299 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.4480
+ Density = 0.9873
+ DV/DL = -71.9793
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 125000 TIME(PS) = 270.000 TEMP(K) = 291.34 PRESS = 0.0
+ Etot = -15587.4472 EKtot = 3456.9565 EPtot = -19044.4038
+ BOND = 22.6388 ANGLE = 27.0079 DIHED = 26.1999
+ 1-4 NB = 18.3188 1-4 EEL = -694.0720 VDWAALS = 2775.7327
+ EELEC = -21220.2299 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60089.4480
+ Density = 0.9873
+ DV/DL = -71.9793
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 293.19 PRESS = 0.0
+ Etot = -15597.4901 EKtot = 3478.8672 EPtot = -19076.3573
+ BOND = 20.0463 ANGLE = 19.0777 DIHED = 20.7438
+ 1-4 NB = 16.5631 1-4 EEL = -691.5015 VDWAALS = 2719.7451
+ EELEC = -21181.0318 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59694.3116
+ Density = 0.9938
+ DV/DL = -71.6000
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 126000 TIME(PS) = 272.000 TEMP(K) = 293.19 PRESS = 0.0
+ Etot = -15597.4901 EKtot = 3478.8672 EPtot = -19076.3573
+ BOND = 20.0463 ANGLE = 19.0777 DIHED = 20.7438
+ 1-4 NB = 16.5631 1-4 EEL = -691.5015 VDWAALS = 2719.7451
+ EELEC = -21181.0318 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59694.3116
+ Density = 0.9938
+ DV/DL = -71.6000
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 301.86 PRESS = 0.0
+ Etot = -15526.2754 EKtot = 3581.7114 EPtot = -19107.9868
+ BOND = 25.6816 ANGLE = 20.0219 DIHED = 25.9099
+ 1-4 NB = 13.6899 1-4 EEL = -684.9986 VDWAALS = 2702.8823
+ EELEC = -21211.1739 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.5088
+ Density = 0.9862
+ DV/DL = -71.5792
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 127000 TIME(PS) = 274.000 TEMP(K) = 301.86 PRESS = 0.0
+ Etot = -15526.2754 EKtot = 3581.7114 EPtot = -19107.9868
+ BOND = 25.6816 ANGLE = 20.0219 DIHED = 25.9099
+ 1-4 NB = 13.6899 1-4 EEL = -684.9986 VDWAALS = 2702.8823
+ EELEC = -21211.1739 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.5088
+ Density = 0.9862
+ DV/DL = -71.5792
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 294.04 PRESS = 0.0
+ Etot = -15606.7013 EKtot = 3488.9709 EPtot = -19095.6723
+ BOND = 18.1754 ANGLE = 18.9220 DIHED = 21.8311
+ 1-4 NB = 15.3399 1-4 EEL = -690.9171 VDWAALS = 2813.9900
+ EELEC = -21293.0137 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60001.7205
+ Density = 0.9887
+ DV/DL = -70.0074
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 128000 TIME(PS) = 276.000 TEMP(K) = 294.04 PRESS = 0.0
+ Etot = -15606.7013 EKtot = 3488.9709 EPtot = -19095.6723
+ BOND = 18.1754 ANGLE = 18.9220 DIHED = 21.8311
+ 1-4 NB = 15.3399 1-4 EEL = -690.9171 VDWAALS = 2813.9900
+ EELEC = -21293.0137 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60001.7205
+ Density = 0.9887
+ DV/DL = -70.0074
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 299.79 PRESS = 0.0
+ Etot = -15543.4318 EKtot = 3557.2075 EPtot = -19100.6393
+ BOND = 30.5042 ANGLE = 23.6089 DIHED = 21.5328
+ 1-4 NB = 16.8977 1-4 EEL = -700.0287 VDWAALS = 2861.9963
+ EELEC = -21355.1504 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.2251
+ Density = 0.9874
+ DV/DL = -71.0612
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 129000 TIME(PS) = 278.000 TEMP(K) = 299.79 PRESS = 0.0
+ Etot = -15543.4318 EKtot = 3557.2075 EPtot = -19100.6393
+ BOND = 30.5042 ANGLE = 23.6089 DIHED = 21.5328
+ 1-4 NB = 16.8977 1-4 EEL = -700.0287 VDWAALS = 2861.9963
+ EELEC = -21355.1504 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.2251
+ Density = 0.9874
+ DV/DL = -71.0612
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 298.54 PRESS = 0.0
+ Etot = -15571.8292 EKtot = 3542.2932 EPtot = -19114.1225
+ BOND = 16.0967 ANGLE = 18.3913 DIHED = 22.8638
+ 1-4 NB = 14.4688 1-4 EEL = -691.2044 VDWAALS = 2659.9090
+ EELEC = -21154.6476 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.7717
+ Density = 0.9874
+ DV/DL = -74.2144
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 130000 TIME(PS) = 280.000 TEMP(K) = 298.54 PRESS = 0.0
+ Etot = -15571.8292 EKtot = 3542.2932 EPtot = -19114.1225
+ BOND = 16.0967 ANGLE = 18.3913 DIHED = 22.8638
+ 1-4 NB = 14.4688 1-4 EEL = -691.2044 VDWAALS = 2659.9090
+ EELEC = -21154.6476 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.7717
+ Density = 0.9874
+ DV/DL = -74.2144
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 295.16 PRESS = 0.0
+ Etot = -15557.1440 EKtot = 3502.2590 EPtot = -19059.4030
+ BOND = 29.1657 ANGLE = 19.9061 DIHED = 20.0247
+ 1-4 NB = 13.2007 1-4 EEL = -682.5425 VDWAALS = 2739.7017
+ EELEC = -21198.8594 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.3693
+ Density = 0.9882
+ DV/DL = -76.8023
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 131000 TIME(PS) = 282.000 TEMP(K) = 295.16 PRESS = 0.0
+ Etot = -15557.1440 EKtot = 3502.2590 EPtot = -19059.4030
+ BOND = 29.1657 ANGLE = 19.9061 DIHED = 20.0247
+ 1-4 NB = 13.2007 1-4 EEL = -682.5425 VDWAALS = 2739.7017
+ EELEC = -21198.8594 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.3693
+ Density = 0.9882
+ DV/DL = -76.8023
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 295.36 PRESS = 0.0
+ Etot = -15485.1464 EKtot = 3504.5645 EPtot = -18989.7108
+ BOND = 16.7654 ANGLE = 23.3081 DIHED = 22.8412
+ 1-4 NB = 15.6176 1-4 EEL = -694.0899 VDWAALS = 2818.0031
+ EELEC = -21192.1563 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59762.7663
+ Density = 0.9926
+ DV/DL = -75.2091
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 132000 TIME(PS) = 284.000 TEMP(K) = 295.36 PRESS = 0.0
+ Etot = -15485.1464 EKtot = 3504.5645 EPtot = -18989.7108
+ BOND = 16.7654 ANGLE = 23.3081 DIHED = 22.8412
+ 1-4 NB = 15.6176 1-4 EEL = -694.0899 VDWAALS = 2818.0031
+ EELEC = -21192.1563 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59762.7663
+ Density = 0.9926
+ DV/DL = -75.2091
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 304.47 PRESS = 0.0
+ Etot = -15527.2774 EKtot = 3612.6533 EPtot = -19139.9307
+ BOND = 14.2303 ANGLE = 26.8696 DIHED = 28.6462
+ 1-4 NB = 17.5020 1-4 EEL = -688.5777 VDWAALS = 2717.9951
+ EELEC = -21256.5961 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59866.5766
+ Density = 0.9909
+ DV/DL = -79.3014
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 133000 TIME(PS) = 286.000 TEMP(K) = 304.47 PRESS = 0.0
+ Etot = -15527.2774 EKtot = 3612.6533 EPtot = -19139.9307
+ BOND = 14.2303 ANGLE = 26.8696 DIHED = 28.6462
+ 1-4 NB = 17.5020 1-4 EEL = -688.5777 VDWAALS = 2717.9951
+ EELEC = -21256.5961 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59866.5766
+ Density = 0.9909
+ DV/DL = -79.3014
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 298.05 PRESS = 0.0
+ Etot = -15506.8062 EKtot = 3536.5364 EPtot = -19043.3426
+ BOND = 20.7475 ANGLE = 28.9072 DIHED = 18.4635
+ 1-4 NB = 15.8972 1-4 EEL = -690.9909 VDWAALS = 2810.9889
+ EELEC = -21247.3560 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.0508
+ Density = 0.9914
+ DV/DL = -79.5566
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 134000 TIME(PS) = 288.000 TEMP(K) = 298.05 PRESS = 0.0
+ Etot = -15506.8062 EKtot = 3536.5364 EPtot = -19043.3426
+ BOND = 20.7475 ANGLE = 28.9072 DIHED = 18.4635
+ 1-4 NB = 15.8972 1-4 EEL = -690.9909 VDWAALS = 2810.9889
+ EELEC = -21247.3560 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59837.0508
+ Density = 0.9914
+ DV/DL = -79.5566
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 298.37 PRESS = 0.0
+ Etot = -15612.5087 EKtot = 3540.2981 EPtot = -19152.8068
+ BOND = 29.4456 ANGLE = 26.5698 DIHED = 26.0129
+ 1-4 NB = 17.0382 1-4 EEL = -695.8658 VDWAALS = 2901.0721
+ EELEC = -21457.0796 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60448.1396
+ Density = 0.9814
+ DV/DL = -80.1801
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 135000 TIME(PS) = 290.000 TEMP(K) = 298.37 PRESS = 0.0
+ Etot = -15612.5087 EKtot = 3540.2981 EPtot = -19152.8068
+ BOND = 29.4456 ANGLE = 26.5698 DIHED = 26.0129
+ 1-4 NB = 17.0382 1-4 EEL = -695.8658 VDWAALS = 2901.0721
+ EELEC = -21457.0796 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60448.1396
+ Density = 0.9814
+ DV/DL = -80.1801
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 298.17 PRESS = 0.0
+ Etot = -15523.5041 EKtot = 3537.9556 EPtot = -19061.4596
+ BOND = 15.2586 ANGLE = 28.2616 DIHED = 23.1560
+ 1-4 NB = 15.3174 1-4 EEL = -691.2735 VDWAALS = 2908.0081
+ EELEC = -21360.1880 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.7814
+ Density = 0.9864
+ DV/DL = -68.5383
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 136000 TIME(PS) = 292.000 TEMP(K) = 298.17 PRESS = 0.0
+ Etot = -15523.5041 EKtot = 3537.9556 EPtot = -19061.4596
+ BOND = 15.2586 ANGLE = 28.2616 DIHED = 23.1560
+ 1-4 NB = 15.3174 1-4 EEL = -691.2735 VDWAALS = 2908.0081
+ EELEC = -21360.1880 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.7814
+ Density = 0.9864
+ DV/DL = -68.5383
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 298.56 PRESS = 0.0
+ Etot = -15465.0021 EKtot = 3542.6108 EPtot = -19007.6129
+ BOND = 22.1003 ANGLE = 29.2014 DIHED = 18.6686
+ 1-4 NB = 16.0474 1-4 EEL = -689.2461 VDWAALS = 2823.8943
+ EELEC = -21228.2788 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.1762
+ Density = 0.9892
+ DV/DL = -68.2320
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 137000 TIME(PS) = 294.000 TEMP(K) = 298.56 PRESS = 0.0
+ Etot = -15465.0021 EKtot = 3542.6108 EPtot = -19007.6129
+ BOND = 22.1003 ANGLE = 29.2014 DIHED = 18.6686
+ 1-4 NB = 16.0474 1-4 EEL = -689.2461 VDWAALS = 2823.8943
+ EELEC = -21228.2788 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59972.1762
+ Density = 0.9892
+ DV/DL = -68.2320
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 289.70 PRESS = 0.0
+ Etot = -15618.1613 EKtot = 3437.4231 EPtot = -19055.5844
+ BOND = 22.5284 ANGLE = 20.1936 DIHED = 18.8588
+ 1-4 NB = 14.3297 1-4 EEL = -683.7016 VDWAALS = 2790.7184
+ EELEC = -21238.5116 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.3362
+ Density = 0.9916
+ DV/DL = -71.8736
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 138000 TIME(PS) = 296.000 TEMP(K) = 289.70 PRESS = 0.0
+ Etot = -15618.1613 EKtot = 3437.4231 EPtot = -19055.5844
+ BOND = 22.5284 ANGLE = 20.1936 DIHED = 18.8588
+ 1-4 NB = 14.3297 1-4 EEL = -683.7016 VDWAALS = 2790.7184
+ EELEC = -21238.5116 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.3362
+ Density = 0.9916
+ DV/DL = -71.8736
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 295.73 PRESS = 0.0
+ Etot = -15508.7733 EKtot = 3508.9385 EPtot = -19017.7118
+ BOND = 15.9004 ANGLE = 23.9185 DIHED = 19.7310
+ 1-4 NB = 15.4704 1-4 EEL = -686.2616 VDWAALS = 2878.2145
+ EELEC = -21284.6851 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60064.1412
+ Density = 0.9877
+ DV/DL = -77.5652
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 139000 TIME(PS) = 298.000 TEMP(K) = 295.73 PRESS = 0.0
+ Etot = -15508.7733 EKtot = 3508.9385 EPtot = -19017.7118
+ BOND = 15.9004 ANGLE = 23.9185 DIHED = 19.7310
+ 1-4 NB = 15.4704 1-4 EEL = -686.2616 VDWAALS = 2878.2145
+ EELEC = -21284.6851 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60064.1412
+ Density = 0.9877
+ DV/DL = -77.5652
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 296.85 PRESS = 0.0
+ Etot = -15476.4240 EKtot = 3522.2271 EPtot = -18998.6511
+ BOND = 24.1954 ANGLE = 26.2475 DIHED = 25.2308
+ 1-4 NB = 15.9997 1-4 EEL = -683.6970 VDWAALS = 2708.5199
+ EELEC = -21115.1473 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60471.6138
+ Density = 0.9810
+ DV/DL = -81.4646
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 140000 TIME(PS) = 300.000 TEMP(K) = 296.85 PRESS = 0.0
+ Etot = -15476.4240 EKtot = 3522.2271 EPtot = -18998.6511
+ BOND = 24.1954 ANGLE = 26.2475 DIHED = 25.2308
+ 1-4 NB = 15.9997 1-4 EEL = -683.6970 VDWAALS = 2708.5199
+ EELEC = -21115.1473 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60471.6138
+ Density = 0.9810
+ DV/DL = -81.4646
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 296.67 PRESS = 0.0
+ Etot = -15507.7671 EKtot = 3520.1958 EPtot = -19027.9629
+ BOND = 25.6383 ANGLE = 21.2967 DIHED = 20.3507
+ 1-4 NB = 16.2269 1-4 EEL = -685.6032 VDWAALS = 2808.5807
+ EELEC = -21234.4530 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.2550
+ Density = 0.9821
+ DV/DL = -73.0424
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 141000 TIME(PS) = 302.000 TEMP(K) = 296.67 PRESS = 0.0
+ Etot = -15507.7671 EKtot = 3520.1958 EPtot = -19027.9629
+ BOND = 25.6383 ANGLE = 21.2967 DIHED = 20.3507
+ 1-4 NB = 16.2269 1-4 EEL = -685.6032 VDWAALS = 2808.5807
+ EELEC = -21234.4530 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60404.2550
+ Density = 0.9821
+ DV/DL = -73.0424
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 297.68 PRESS = 0.0
+ Etot = -15502.0565 EKtot = 3532.1382 EPtot = -19034.1947
+ BOND = 24.1875 ANGLE = 29.7007 DIHED = 17.9962
+ 1-4 NB = 13.0264 1-4 EEL = -686.2149 VDWAALS = 2758.6342
+ EELEC = -21191.5247 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.0743
+ Density = 0.9843
+ DV/DL = -73.8160
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 142000 TIME(PS) = 304.000 TEMP(K) = 297.68 PRESS = 0.0
+ Etot = -15502.0565 EKtot = 3532.1382 EPtot = -19034.1947
+ BOND = 24.1875 ANGLE = 29.7007 DIHED = 17.9962
+ 1-4 NB = 13.0264 1-4 EEL = -686.2149 VDWAALS = 2758.6342
+ EELEC = -21191.5247 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.0743
+ Density = 0.9843
+ DV/DL = -73.8160
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 299.77 PRESS = 0.0
+ Etot = -15455.8824 EKtot = 3556.9712 EPtot = -19012.8536
+ BOND = 20.3170 ANGLE = 25.5012 DIHED = 20.1147
+ 1-4 NB = 21.1455 1-4 EEL = -695.9677 VDWAALS = 2737.9382
+ EELEC = -21141.9025 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.6086
+ Density = 0.9849
+ DV/DL = -71.9706
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 143000 TIME(PS) = 306.000 TEMP(K) = 299.77 PRESS = 0.0
+ Etot = -15455.8824 EKtot = 3556.9712 EPtot = -19012.8536
+ BOND = 20.3170 ANGLE = 25.5012 DIHED = 20.1147
+ 1-4 NB = 21.1455 1-4 EEL = -695.9677 VDWAALS = 2737.9382
+ EELEC = -21141.9025 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60234.6086
+ Density = 0.9849
+ DV/DL = -71.9706
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 293.99 PRESS = 0.0
+ Etot = -15560.8858 EKtot = 3488.3796 EPtot = -19049.2654
+ BOND = 21.0470 ANGLE = 23.6505 DIHED = 23.6252
+ 1-4 NB = 16.5263 1-4 EEL = -695.3283 VDWAALS = 2734.6614
+ EELEC = -21173.4475 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.9875
+ Density = 0.9923
+ DV/DL = -71.3880
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 144000 TIME(PS) = 308.000 TEMP(K) = 293.99 PRESS = 0.0
+ Etot = -15560.8858 EKtot = 3488.3796 EPtot = -19049.2654
+ BOND = 21.0470 ANGLE = 23.6505 DIHED = 23.6252
+ 1-4 NB = 16.5263 1-4 EEL = -695.3283 VDWAALS = 2734.6614
+ EELEC = -21173.4475 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59781.9875
+ Density = 0.9923
+ DV/DL = -71.3880
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 300.43 PRESS = 0.0
+ Etot = -15456.1305 EKtot = 3564.7495 EPtot = -19020.8801
+ BOND = 27.9552 ANGLE = 22.1910 DIHED = 22.6826
+ 1-4 NB = 15.2412 1-4 EEL = -695.5352 VDWAALS = 2777.0464
+ EELEC = -21190.4612 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59761.3569
+ Density = 0.9927
+ DV/DL = -72.6443
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 145000 TIME(PS) = 310.000 TEMP(K) = 300.43 PRESS = 0.0
+ Etot = -15456.1305 EKtot = 3564.7495 EPtot = -19020.8801
+ BOND = 27.9552 ANGLE = 22.1910 DIHED = 22.6826
+ 1-4 NB = 15.2412 1-4 EEL = -695.5352 VDWAALS = 2777.0464
+ EELEC = -21190.4612 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59761.3569
+ Density = 0.9927
+ DV/DL = -72.6443
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 298.05 PRESS = 0.0
+ Etot = -15566.6546 EKtot = 3536.5391 EPtot = -19103.1937
+ BOND = 25.8068 ANGLE = 21.1532 DIHED = 28.1129
+ 1-4 NB = 18.7110 1-4 EEL = -694.7553 VDWAALS = 2784.9583
+ EELEC = -21287.1805 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59733.1176
+ Density = 0.9931
+ DV/DL = -74.6858
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 146000 TIME(PS) = 312.000 TEMP(K) = 298.05 PRESS = 0.0
+ Etot = -15566.6546 EKtot = 3536.5391 EPtot = -19103.1937
+ BOND = 25.8068 ANGLE = 21.1532 DIHED = 28.1129
+ 1-4 NB = 18.7110 1-4 EEL = -694.7553 VDWAALS = 2784.9583
+ EELEC = -21287.1805 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59733.1176
+ Density = 0.9931
+ DV/DL = -74.6858
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 298.85 PRESS = 0.0
+ Etot = -15442.0796 EKtot = 3546.0276 EPtot = -18988.1072
+ BOND = 20.2118 ANGLE = 24.7072 DIHED = 22.3043
+ 1-4 NB = 18.0609 1-4 EEL = -693.3019 VDWAALS = 2656.0854
+ EELEC = -21036.1749 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60517.5784
+ Density = 0.9803
+ DV/DL = -65.0815
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 147000 TIME(PS) = 314.000 TEMP(K) = 298.85 PRESS = 0.0
+ Etot = -15442.0796 EKtot = 3546.0276 EPtot = -18988.1072
+ BOND = 20.2118 ANGLE = 24.7072 DIHED = 22.3043
+ 1-4 NB = 18.0609 1-4 EEL = -693.3019 VDWAALS = 2656.0854
+ EELEC = -21036.1749 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60517.5784
+ Density = 0.9803
+ DV/DL = -65.0815
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 294.32 PRESS = 0.0
+ Etot = -15548.3965 EKtot = 3492.3181 EPtot = -19040.7146
+ BOND = 23.2867 ANGLE = 31.3289 DIHED = 25.9938
+ 1-4 NB = 15.7204 1-4 EEL = -689.7546 VDWAALS = 2784.7821
+ EELEC = -21232.0719 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.8849
+ Density = 0.9897
+ DV/DL = -75.3386
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 148000 TIME(PS) = 316.000 TEMP(K) = 294.32 PRESS = 0.0
+ Etot = -15548.3965 EKtot = 3492.3181 EPtot = -19040.7146
+ BOND = 23.2867 ANGLE = 31.3289 DIHED = 25.9938
+ 1-4 NB = 15.7204 1-4 EEL = -689.7546 VDWAALS = 2784.7821
+ EELEC = -21232.0719 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.8849
+ Density = 0.9897
+ DV/DL = -75.3386
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 297.42 PRESS = 0.0
+ Etot = -15558.3633 EKtot = 3528.9980 EPtot = -19087.3614
+ BOND = 21.2637 ANGLE = 28.3798 DIHED = 25.7209
+ 1-4 NB = 15.8237 1-4 EEL = -693.4458 VDWAALS = 2678.7884
+ EELEC = -21163.8921 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59767.6166
+ Density = 0.9926
+ DV/DL = -70.1622
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 149000 TIME(PS) = 318.000 TEMP(K) = 297.42 PRESS = 0.0
+ Etot = -15558.3633 EKtot = 3528.9980 EPtot = -19087.3614
+ BOND = 21.2637 ANGLE = 28.3798 DIHED = 25.7209
+ 1-4 NB = 15.8237 1-4 EEL = -693.4458 VDWAALS = 2678.7884
+ EELEC = -21163.8921 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59767.6166
+ Density = 0.9926
+ DV/DL = -70.1622
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 302.99 PRESS = 0.0
+ Etot = -15318.0126 EKtot = 3595.1519 EPtot = -18913.1644
+ BOND = 18.7889 ANGLE = 20.7581 DIHED = 27.1184
+ 1-4 NB = 17.1507 1-4 EEL = -697.4502 VDWAALS = 2767.0024
+ EELEC = -21066.5328 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60611.1069
+ Density = 0.9788
+ DV/DL = -73.0606
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 302.99 PRESS = 0.0
+ Etot = -15318.0126 EKtot = 3595.1519 EPtot = -18913.1644
+ BOND = 18.7889 ANGLE = 20.7581 DIHED = 27.1184
+ 1-4 NB = 17.1507 1-4 EEL = -697.4502 VDWAALS = 2767.0024
+ EELEC = -21066.5328 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60611.1069
+ Density = 0.9788
+ DV/DL = -73.0606
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.53 PRESS = 0.0
+ Etot = -15540.2048 EKtot = 3530.3267 EPtot = -19070.5315
+ BOND = 21.2604 ANGLE = 23.6285 DIHED = 22.8987
+ 1-4 NB = 15.8541 1-4 EEL = -691.7946 VDWAALS = 2775.4454
+ EELEC = -21237.8240 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.6278
+ Density = 0.9873
+ DV/DL = -73.4127
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.85 PRESS = 0.0
+ Etot = 75.8283 EKtot = 45.7357 EPtot = 63.2431
+ BOND = 4.2366 ANGLE = 3.8550 DIHED = 3.8337
+ 1-4 NB = 1.5034 1-4 EEL = 4.4363 VDWAALS = 68.2276
+ EELEC = 102.8606 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 313.7847
+ Density = 0.0052
+ DV/DL = 4.5582
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 297.53 PRESS = 0.0
+ Etot = -15540.2048 EKtot = 3530.3267 EPtot = -19070.5315
+ BOND = 21.2604 ANGLE = 23.6285 DIHED = 22.8987
+ 1-4 NB = 15.8541 1-4 EEL = -691.7946 VDWAALS = 2775.4454
+ EELEC = -21237.8240 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60086.6278
+ Density = 0.9873
+ DV/DL = -73.4127
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.85 PRESS = 0.0
+ Etot = 75.8283 EKtot = 45.7357 EPtot = 63.2431
+ BOND = 4.2366 ANGLE = 3.8550 DIHED = 3.8337
+ 1-4 NB = 1.5034 1-4 EEL = 4.4363 VDWAALS = 68.2276
+ EELEC = 102.8606 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 313.7847
+ Density = 0.0052
+ DV/DL = 4.5582
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 150000 TIME(PS) = 320.000 TEMP(K) = 3.85 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -72.6807
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -72.6807
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 296.19 PRESS = 0.0
+ Etot = -15474.2289 EKtot = 3514.4395 EPtot = -18988.6683
+ BOND = 23.6546 ANGLE = 27.6199 DIHED = 19.3534
+ 1-4 NB = 15.9726 1-4 EEL = -697.6642 VDWAALS = 2860.4640
+ EELEC = -21238.0686 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60512.7670
+ Density = 0.9803
+ DV/DL = -79.0738
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 151000 TIME(PS) = 322.000 TEMP(K) = 296.19 PRESS = 0.0
+ Etot = -15474.2289 EKtot = 3514.4395 EPtot = -18988.6683
+ BOND = 23.6546 ANGLE = 27.6199 DIHED = 19.3534
+ 1-4 NB = 15.9726 1-4 EEL = -697.6642 VDWAALS = 2860.4640
+ EELEC = -21238.0686 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60512.7670
+ Density = 0.9803
+ DV/DL = -79.0738
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 294.34 PRESS = 0.0
+ Etot = -15473.3486 EKtot = 3492.5093 EPtot = -18965.8579
+ BOND = 15.1258 ANGLE = 21.9290 DIHED = 15.4377
+ 1-4 NB = 16.2924 1-4 EEL = -690.3623 VDWAALS = 2787.6107
+ EELEC = -21131.8912 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60251.6858
+ Density = 0.9846
+ DV/DL = -69.1125
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 152000 TIME(PS) = 324.000 TEMP(K) = 294.34 PRESS = 0.0
+ Etot = -15473.3486 EKtot = 3492.5093 EPtot = -18965.8579
+ BOND = 15.1258 ANGLE = 21.9290 DIHED = 15.4377
+ 1-4 NB = 16.2924 1-4 EEL = -690.3623 VDWAALS = 2787.6107
+ EELEC = -21131.8912 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60251.6858
+ Density = 0.9846
+ DV/DL = -69.1125
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 299.93 PRESS = 0.0
+ Etot = -15421.5098 EKtot = 3558.8403 EPtot = -18980.3501
+ BOND = 24.8157 ANGLE = 22.0388 DIHED = 23.6381
+ 1-4 NB = 15.5867 1-4 EEL = -689.6486 VDWAALS = 2815.0426
+ EELEC = -21191.8234 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60899.4283
+ Density = 0.9741
+ DV/DL = -68.6991
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 153000 TIME(PS) = 326.000 TEMP(K) = 299.93 PRESS = 0.0
+ Etot = -15421.5098 EKtot = 3558.8403 EPtot = -18980.3501
+ BOND = 24.8157 ANGLE = 22.0388 DIHED = 23.6381
+ 1-4 NB = 15.5867 1-4 EEL = -689.6486 VDWAALS = 2815.0426
+ EELEC = -21191.8234 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60899.4283
+ Density = 0.9741
+ DV/DL = -68.6991
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 295.53 PRESS = 0.0
+ Etot = -15627.8513 EKtot = 3506.6089 EPtot = -19134.4602
+ BOND = 21.6565 ANGLE = 25.4078 DIHED = 22.9516
+ 1-4 NB = 19.4193 1-4 EEL = -701.2007 VDWAALS = 2775.4693
+ EELEC = -21298.1640 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.0938
+ Density = 0.9856
+ DV/DL = -73.0130
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 154000 TIME(PS) = 328.000 TEMP(K) = 295.53 PRESS = 0.0
+ Etot = -15627.8513 EKtot = 3506.6089 EPtot = -19134.4602
+ BOND = 21.6565 ANGLE = 25.4078 DIHED = 22.9516
+ 1-4 NB = 19.4193 1-4 EEL = -701.2007 VDWAALS = 2775.4693
+ EELEC = -21298.1640 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60193.0938
+ Density = 0.9856
+ DV/DL = -73.0130
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 292.35 PRESS = 0.0
+ Etot = -15595.7672 EKtot = 3468.8965 EPtot = -19064.6636
+ BOND = 18.5290 ANGLE = 30.0904 DIHED = 18.0868
+ 1-4 NB = 14.3936 1-4 EEL = -685.5071 VDWAALS = 2885.6693
+ EELEC = -21345.9256 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59948.5666
+ Density = 0.9896
+ DV/DL = -76.1124
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 155000 TIME(PS) = 330.000 TEMP(K) = 292.35 PRESS = 0.0
+ Etot = -15595.7672 EKtot = 3468.8965 EPtot = -19064.6636
+ BOND = 18.5290 ANGLE = 30.0904 DIHED = 18.0868
+ 1-4 NB = 14.3936 1-4 EEL = -685.5071 VDWAALS = 2885.6693
+ EELEC = -21345.9256 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59948.5666
+ Density = 0.9896
+ DV/DL = -76.1124
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 297.63 PRESS = 0.0
+ Etot = -15538.4875 EKtot = 3531.5752 EPtot = -19070.0627
+ BOND = 22.0119 ANGLE = 19.9278 DIHED = 19.5571
+ 1-4 NB = 17.4730 1-4 EEL = -698.6424 VDWAALS = 2825.8090
+ EELEC = -21276.1991 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.0220
+ Density = 0.9918
+ DV/DL = -75.4018
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 156000 TIME(PS) = 332.000 TEMP(K) = 297.63 PRESS = 0.0
+ Etot = -15538.4875 EKtot = 3531.5752 EPtot = -19070.0627
+ BOND = 22.0119 ANGLE = 19.9278 DIHED = 19.5571
+ 1-4 NB = 17.4730 1-4 EEL = -698.6424 VDWAALS = 2825.8090
+ EELEC = -21276.1991 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59812.0220
+ Density = 0.9918
+ DV/DL = -75.4018
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 298.39 PRESS = 0.0
+ Etot = -15518.8346 EKtot = 3540.5818 EPtot = -19059.4164
+ BOND = 22.6324 ANGLE = 21.9694 DIHED = 27.5865
+ 1-4 NB = 12.4013 1-4 EEL = -689.5167 VDWAALS = 2781.6137
+ EELEC = -21236.1030 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.1429
+ Density = 0.9875
+ DV/DL = -80.5811
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 157000 TIME(PS) = 334.000 TEMP(K) = 298.39 PRESS = 0.0
+ Etot = -15518.8346 EKtot = 3540.5818 EPtot = -19059.4164
+ BOND = 22.6324 ANGLE = 21.9694 DIHED = 27.5865
+ 1-4 NB = 12.4013 1-4 EEL = -689.5167 VDWAALS = 2781.6137
+ EELEC = -21236.1030 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60074.1429
+ Density = 0.9875
+ DV/DL = -80.5811
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 301.08 PRESS = 0.0
+ Etot = -15437.7766 EKtot = 3572.4875 EPtot = -19010.2642
+ BOND = 26.4400 ANGLE = 26.4614 DIHED = 18.7501
+ 1-4 NB = 16.1809 1-4 EEL = -689.0662 VDWAALS = 2765.3762
+ EELEC = -21174.4065 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.5400
+ Density = 0.9892
+ DV/DL = -81.3151
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 158000 TIME(PS) = 336.000 TEMP(K) = 301.08 PRESS = 0.0
+ Etot = -15437.7766 EKtot = 3572.4875 EPtot = -19010.2642
+ BOND = 26.4400 ANGLE = 26.4614 DIHED = 18.7501
+ 1-4 NB = 16.1809 1-4 EEL = -689.0662 VDWAALS = 2765.3762
+ EELEC = -21174.4065 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.5400
+ Density = 0.9892
+ DV/DL = -81.3151
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 299.37 PRESS = 0.0
+ Etot = -15607.7760 EKtot = 3552.2166 EPtot = -19159.9926
+ BOND = 16.1301 ANGLE = 16.5328 DIHED = 21.7886
+ 1-4 NB = 16.0574 1-4 EEL = -682.9419 VDWAALS = 2876.1827
+ EELEC = -21423.7423 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59454.2136
+ Density = 0.9978
+ DV/DL = -68.1093
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 159000 TIME(PS) = 338.000 TEMP(K) = 299.37 PRESS = 0.0
+ Etot = -15607.7760 EKtot = 3552.2166 EPtot = -19159.9926
+ BOND = 16.1301 ANGLE = 16.5328 DIHED = 21.7886
+ 1-4 NB = 16.0574 1-4 EEL = -682.9419 VDWAALS = 2876.1827
+ EELEC = -21423.7423 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59454.2136
+ Density = 0.9978
+ DV/DL = -68.1093
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 300.92 PRESS = 0.0
+ Etot = -15503.2764 EKtot = 3570.6169 EPtot = -19073.8933
+ BOND = 20.1460 ANGLE = 24.9239 DIHED = 20.7212
+ 1-4 NB = 14.3604 1-4 EEL = -688.8042 VDWAALS = 2709.6237
+ EELEC = -21174.8642 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.5585
+ Density = 0.9848
+ DV/DL = -82.9299
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 160000 TIME(PS) = 340.000 TEMP(K) = 300.92 PRESS = 0.0
+ Etot = -15503.2764 EKtot = 3570.6169 EPtot = -19073.8933
+ BOND = 20.1460 ANGLE = 24.9239 DIHED = 20.7212
+ 1-4 NB = 14.3604 1-4 EEL = -688.8042 VDWAALS = 2709.6237
+ EELEC = -21174.8642 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60236.5585
+ Density = 0.9848
+ DV/DL = -82.9299
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 293.24 PRESS = 0.0
+ Etot = -15518.5817 EKtot = 3479.4697 EPtot = -18998.0515
+ BOND = 35.1570 ANGLE = 23.2918 DIHED = 23.1390
+ 1-4 NB = 18.4391 1-4 EEL = -696.2869 VDWAALS = 2774.6795
+ EELEC = -21176.4708 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.8015
+ Density = 0.9845
+ DV/DL = -68.6049
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 161000 TIME(PS) = 342.000 TEMP(K) = 293.24 PRESS = 0.0
+ Etot = -15518.5817 EKtot = 3479.4697 EPtot = -18998.0515
+ BOND = 35.1570 ANGLE = 23.2918 DIHED = 23.1390
+ 1-4 NB = 18.4391 1-4 EEL = -696.2869 VDWAALS = 2774.6795
+ EELEC = -21176.4708 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60257.8015
+ Density = 0.9845
+ DV/DL = -68.6049
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 294.23 PRESS = 0.0
+ Etot = -15598.9317 EKtot = 3491.1553 EPtot = -19090.0870
+ BOND = 23.1143 ANGLE = 16.3152 DIHED = 26.6841
+ 1-4 NB = 12.9363 1-4 EEL = -690.5090 VDWAALS = 2797.1485
+ EELEC = -21275.7764 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.9209
+ Density = 0.9890
+ DV/DL = -76.8378
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 162000 TIME(PS) = 344.000 TEMP(K) = 294.23 PRESS = 0.0
+ Etot = -15598.9317 EKtot = 3491.1553 EPtot = -19090.0870
+ BOND = 23.1143 ANGLE = 16.3152 DIHED = 26.6841
+ 1-4 NB = 12.9363 1-4 EEL = -690.5090 VDWAALS = 2797.1485
+ EELEC = -21275.7764 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59983.9209
+ Density = 0.9890
+ DV/DL = -76.8378
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 299.01 PRESS = 0.0
+ Etot = -15554.8602 EKtot = 3547.8701 EPtot = -19102.7303
+ BOND = 30.6402 ANGLE = 22.8214 DIHED = 19.3453
+ 1-4 NB = 16.2984 1-4 EEL = -700.6702 VDWAALS = 2705.3791
+ EELEC = -21196.5445 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.3709
+ Density = 0.9905
+ DV/DL = -80.3978
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 163000 TIME(PS) = 346.000 TEMP(K) = 299.01 PRESS = 0.0
+ Etot = -15554.8602 EKtot = 3547.8701 EPtot = -19102.7303
+ BOND = 30.6402 ANGLE = 22.8214 DIHED = 19.3453
+ 1-4 NB = 16.2984 1-4 EEL = -700.6702 VDWAALS = 2705.3791
+ EELEC = -21196.5445 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.3709
+ Density = 0.9905
+ DV/DL = -80.3978
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 296.13 PRESS = 0.0
+ Etot = -15526.0303 EKtot = 3513.7842 EPtot = -19039.8145
+ BOND = 24.9537 ANGLE = 27.7157 DIHED = 32.5740
+ 1-4 NB = 15.9738 1-4 EEL = -691.8654 VDWAALS = 2786.6984
+ EELEC = -21235.8647 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60222.8927
+ Density = 0.9851
+ DV/DL = -78.5739
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 164000 TIME(PS) = 348.000 TEMP(K) = 296.13 PRESS = 0.0
+ Etot = -15526.0303 EKtot = 3513.7842 EPtot = -19039.8145
+ BOND = 24.9537 ANGLE = 27.7157 DIHED = 32.5740
+ 1-4 NB = 15.9738 1-4 EEL = -691.8654 VDWAALS = 2786.6984
+ EELEC = -21235.8647 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60222.8927
+ Density = 0.9851
+ DV/DL = -78.5739
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 292.41 PRESS = 0.0
+ Etot = -15658.1643 EKtot = 3469.5730 EPtot = -19127.7373
+ BOND = 15.9338 ANGLE = 15.2483 DIHED = 24.1977
+ 1-4 NB = 17.0252 1-4 EEL = -693.2912 VDWAALS = 2645.6430
+ EELEC = -21152.4942 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60679.6056
+ Density = 0.9776
+ DV/DL = -68.1759
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 165000 TIME(PS) = 350.000 TEMP(K) = 292.41 PRESS = 0.0
+ Etot = -15658.1643 EKtot = 3469.5730 EPtot = -19127.7373
+ BOND = 15.9338 ANGLE = 15.2483 DIHED = 24.1977
+ 1-4 NB = 17.0252 1-4 EEL = -693.2912 VDWAALS = 2645.6430
+ EELEC = -21152.4942 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60679.6056
+ Density = 0.9776
+ DV/DL = -68.1759
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 298.20 PRESS = 0.0
+ Etot = -15478.1569 EKtot = 3538.2756 EPtot = -19016.4326
+ BOND = 28.8196 ANGLE = 27.7831 DIHED = 24.5702
+ 1-4 NB = 15.6592 1-4 EEL = -691.0281 VDWAALS = 2716.0379
+ EELEC = -21138.2745 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60893.3108
+ Density = 0.9742
+ DV/DL = -76.3663
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 166000 TIME(PS) = 352.000 TEMP(K) = 298.20 PRESS = 0.0
+ Etot = -15478.1569 EKtot = 3538.2756 EPtot = -19016.4326
+ BOND = 28.8196 ANGLE = 27.7831 DIHED = 24.5702
+ 1-4 NB = 15.6592 1-4 EEL = -691.0281 VDWAALS = 2716.0379
+ EELEC = -21138.2745 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60893.3108
+ Density = 0.9742
+ DV/DL = -76.3663
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 295.69 PRESS = 0.0
+ Etot = -15553.5700 EKtot = 3508.4692 EPtot = -19062.0392
+ BOND = 18.4665 ANGLE = 21.7518 DIHED = 22.2256
+ 1-4 NB = 18.4186 1-4 EEL = -690.7040 VDWAALS = 2818.1227
+ EELEC = -21270.3205 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60572.9990
+ Density = 0.9794
+ DV/DL = -71.3066
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 167000 TIME(PS) = 354.000 TEMP(K) = 295.69 PRESS = 0.0
+ Etot = -15553.5700 EKtot = 3508.4692 EPtot = -19062.0392
+ BOND = 18.4665 ANGLE = 21.7518 DIHED = 22.2256
+ 1-4 NB = 18.4186 1-4 EEL = -690.7040 VDWAALS = 2818.1227
+ EELEC = -21270.3205 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60572.9990
+ Density = 0.9794
+ DV/DL = -71.3066
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 293.30 PRESS = 0.0
+ Etot = -15491.0401 EKtot = 3480.1973 EPtot = -18971.2374
+ BOND = 24.1203 ANGLE = 25.2039 DIHED = 15.7686
+ 1-4 NB = 14.8006 1-4 EEL = -680.0680 VDWAALS = 2790.1775
+ EELEC = -21161.2403 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60704.2560
+ Density = 0.9773
+ DV/DL = -74.4436
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 168000 TIME(PS) = 356.000 TEMP(K) = 293.30 PRESS = 0.0
+ Etot = -15491.0401 EKtot = 3480.1973 EPtot = -18971.2374
+ BOND = 24.1203 ANGLE = 25.2039 DIHED = 15.7686
+ 1-4 NB = 14.8006 1-4 EEL = -680.0680 VDWAALS = 2790.1775
+ EELEC = -21161.2403 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60704.2560
+ Density = 0.9773
+ DV/DL = -74.4436
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 295.61 PRESS = 0.0
+ Etot = -15566.0582 EKtot = 3507.5618 EPtot = -19073.6200
+ BOND = 20.0985 ANGLE = 28.2390 DIHED = 17.3257
+ 1-4 NB = 17.8146 1-4 EEL = -693.3133 VDWAALS = 2868.8666
+ EELEC = -21332.6510 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.5767
+ Density = 0.9908
+ DV/DL = -81.1194
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 169000 TIME(PS) = 358.000 TEMP(K) = 295.61 PRESS = 0.0
+ Etot = -15566.0582 EKtot = 3507.5618 EPtot = -19073.6200
+ BOND = 20.0985 ANGLE = 28.2390 DIHED = 17.3257
+ 1-4 NB = 17.8146 1-4 EEL = -693.3133 VDWAALS = 2868.8666
+ EELEC = -21332.6510 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.5767
+ Density = 0.9908
+ DV/DL = -81.1194
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 295.63 PRESS = 0.0
+ Etot = -15463.0332 EKtot = 3507.7495 EPtot = -18970.7827
+ BOND = 23.4835 ANGLE = 23.2031 DIHED = 18.5374
+ 1-4 NB = 13.4615 1-4 EEL = -689.9722 VDWAALS = 2821.4210
+ EELEC = -21180.9170 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.5256
+ Density = 0.9889
+ DV/DL = -68.3178
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 170000 TIME(PS) = 360.000 TEMP(K) = 295.63 PRESS = 0.0
+ Etot = -15463.0332 EKtot = 3507.7495 EPtot = -18970.7827
+ BOND = 23.4835 ANGLE = 23.2031 DIHED = 18.5374
+ 1-4 NB = 13.4615 1-4 EEL = -689.9722 VDWAALS = 2821.4210
+ EELEC = -21180.9170 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59986.5256
+ Density = 0.9889
+ DV/DL = -68.3178
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 297.56 PRESS = 0.0
+ Etot = -15548.8645 EKtot = 3530.7446 EPtot = -19079.6092
+ BOND = 22.3977 ANGLE = 16.6720 DIHED = 17.7102
+ 1-4 NB = 14.1692 1-4 EEL = -686.7786 VDWAALS = 2727.4674
+ EELEC = -21191.2470 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60146.1252
+ Density = 0.9863
+ DV/DL = -68.8162
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 171000 TIME(PS) = 362.000 TEMP(K) = 297.56 PRESS = 0.0
+ Etot = -15548.8645 EKtot = 3530.7446 EPtot = -19079.6092
+ BOND = 22.3977 ANGLE = 16.6720 DIHED = 17.7102
+ 1-4 NB = 14.1692 1-4 EEL = -686.7786 VDWAALS = 2727.4674
+ EELEC = -21191.2470 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60146.1252
+ Density = 0.9863
+ DV/DL = -68.8162
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 288.20 PRESS = 0.0
+ Etot = -15589.4292 EKtot = 3419.6997 EPtot = -19009.1289
+ BOND = 20.7648 ANGLE = 26.0752 DIHED = 28.1022
+ 1-4 NB = 15.7214 1-4 EEL = -689.4627 VDWAALS = 2859.5304
+ EELEC = -21269.8601 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59847.4993
+ Density = 0.9912
+ DV/DL = -67.7798
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 172000 TIME(PS) = 364.000 TEMP(K) = 288.20 PRESS = 0.0
+ Etot = -15589.4292 EKtot = 3419.6997 EPtot = -19009.1289
+ BOND = 20.7648 ANGLE = 26.0752 DIHED = 28.1022
+ 1-4 NB = 15.7214 1-4 EEL = -689.4627 VDWAALS = 2859.5304
+ EELEC = -21269.8601 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59847.4993
+ Density = 0.9912
+ DV/DL = -67.7798
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 302.03 PRESS = 0.0
+ Etot = -15556.6386 EKtot = 3583.6895 EPtot = -19140.3280
+ BOND = 25.6425 ANGLE = 20.7303 DIHED = 19.9327
+ 1-4 NB = 13.8415 1-4 EEL = -683.6869 VDWAALS = 2852.2396
+ EELEC = -21389.0276 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59706.2569
+ Density = 0.9936
+ DV/DL = -79.6045
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 173000 TIME(PS) = 366.000 TEMP(K) = 302.03 PRESS = 0.0
+ Etot = -15556.6386 EKtot = 3583.6895 EPtot = -19140.3280
+ BOND = 25.6425 ANGLE = 20.7303 DIHED = 19.9327
+ 1-4 NB = 13.8415 1-4 EEL = -683.6869 VDWAALS = 2852.2396
+ EELEC = -21389.0276 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59706.2569
+ Density = 0.9936
+ DV/DL = -79.6045
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 299.63 PRESS = 0.0
+ Etot = -15530.2516 EKtot = 3555.2520 EPtot = -19085.5035
+ BOND = 18.7511 ANGLE = 22.0455 DIHED = 21.8969
+ 1-4 NB = 15.7242 1-4 EEL = -696.7145 VDWAALS = 2817.1072
+ EELEC = -21284.3139 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59513.6251
+ Density = 0.9968
+ DV/DL = -74.8372
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 174000 TIME(PS) = 368.000 TEMP(K) = 299.63 PRESS = 0.0
+ Etot = -15530.2516 EKtot = 3555.2520 EPtot = -19085.5035
+ BOND = 18.7511 ANGLE = 22.0455 DIHED = 21.8969
+ 1-4 NB = 15.7242 1-4 EEL = -696.7145 VDWAALS = 2817.1072
+ EELEC = -21284.3139 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59513.6251
+ Density = 0.9968
+ DV/DL = -74.8372
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 306.16 PRESS = 0.0
+ Etot = -15447.8529 EKtot = 3632.6990 EPtot = -19080.5519
+ BOND = 24.9759 ANGLE = 24.1610 DIHED = 20.7307
+ 1-4 NB = 15.5017 1-4 EEL = -685.1612 VDWAALS = 2877.7453
+ EELEC = -21358.5054 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59210.8641
+ Density = 1.0019
+ DV/DL = -70.5244
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 175000 TIME(PS) = 370.000 TEMP(K) = 306.16 PRESS = 0.0
+ Etot = -15447.8529 EKtot = 3632.6990 EPtot = -19080.5519
+ BOND = 24.9759 ANGLE = 24.1610 DIHED = 20.7307
+ 1-4 NB = 15.5017 1-4 EEL = -685.1612 VDWAALS = 2877.7453
+ EELEC = -21358.5054 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59210.8641
+ Density = 1.0019
+ DV/DL = -70.5244
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 299.76 PRESS = 0.0
+ Etot = -15543.2520 EKtot = 3556.8274 EPtot = -19100.0794
+ BOND = 20.0188 ANGLE = 31.9595 DIHED = 27.1064
+ 1-4 NB = 15.6169 1-4 EEL = -688.9149 VDWAALS = 2834.2776
+ EELEC = -21340.1438 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.7995
+ Density = 0.9907
+ DV/DL = -71.3130
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 176000 TIME(PS) = 372.000 TEMP(K) = 299.76 PRESS = 0.0
+ Etot = -15543.2520 EKtot = 3556.8274 EPtot = -19100.0794
+ BOND = 20.0188 ANGLE = 31.9595 DIHED = 27.1064
+ 1-4 NB = 15.6169 1-4 EEL = -688.9149 VDWAALS = 2834.2776
+ EELEC = -21340.1438 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59881.7995
+ Density = 0.9907
+ DV/DL = -71.3130
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 292.33 PRESS = 0.0
+ Etot = -15693.8843 EKtot = 3468.6311 EPtot = -19162.5154
+ BOND = 21.2131 ANGLE = 26.9411 DIHED = 19.4822
+ 1-4 NB = 15.0373 1-4 EEL = -692.1651 VDWAALS = 2820.0530
+ EELEC = -21373.0769 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59768.6854
+ Density = 0.9925
+ DV/DL = -75.0189
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 177000 TIME(PS) = 374.000 TEMP(K) = 292.33 PRESS = 0.0
+ Etot = -15693.8843 EKtot = 3468.6311 EPtot = -19162.5154
+ BOND = 21.2131 ANGLE = 26.9411 DIHED = 19.4822
+ 1-4 NB = 15.0373 1-4 EEL = -692.1651 VDWAALS = 2820.0530
+ EELEC = -21373.0769 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59768.6854
+ Density = 0.9925
+ DV/DL = -75.0189
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 301.27 PRESS = 0.0
+ Etot = -15474.5724 EKtot = 3574.7668 EPtot = -19049.3393
+ BOND = 27.5743 ANGLE = 23.9297 DIHED = 24.1075
+ 1-4 NB = 16.7299 1-4 EEL = -692.4672 VDWAALS = 2702.2400
+ EELEC = -21151.4535 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59968.0682
+ Density = 0.9892
+ DV/DL = -79.8917
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 178000 TIME(PS) = 376.000 TEMP(K) = 301.27 PRESS = 0.0
+ Etot = -15474.5724 EKtot = 3574.7668 EPtot = -19049.3393
+ BOND = 27.5743 ANGLE = 23.9297 DIHED = 24.1075
+ 1-4 NB = 16.7299 1-4 EEL = -692.4672 VDWAALS = 2702.2400
+ EELEC = -21151.4535 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59968.0682
+ Density = 0.9892
+ DV/DL = -79.8917
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 302.14 PRESS = 0.0
+ Etot = -15561.9131 EKtot = 3585.0461 EPtot = -19146.9592
+ BOND = 18.4493 ANGLE = 30.9465 DIHED = 17.7811
+ 1-4 NB = 16.6057 1-4 EEL = -693.9389 VDWAALS = 2866.0334
+ EELEC = -21402.8364 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.9771
+ Density = 0.9929
+ DV/DL = -71.7887
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 179000 TIME(PS) = 378.000 TEMP(K) = 302.14 PRESS = 0.0
+ Etot = -15561.9131 EKtot = 3585.0461 EPtot = -19146.9592
+ BOND = 18.4493 ANGLE = 30.9465 DIHED = 17.7811
+ 1-4 NB = 16.6057 1-4 EEL = -693.9389 VDWAALS = 2866.0334
+ EELEC = -21402.8364 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59747.9771
+ Density = 0.9929
+ DV/DL = -71.7887
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 300.05 PRESS = 0.0
+ Etot = -15509.4052 EKtot = 3560.2163 EPtot = -19069.6215
+ BOND = 14.7970 ANGLE = 22.9010 DIHED = 20.9067
+ 1-4 NB = 16.2496 1-4 EEL = -688.2131 VDWAALS = 2760.2793
+ EELEC = -21216.5420 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59414.9082
+ Density = 0.9985
+ DV/DL = -74.4212
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 180000 TIME(PS) = 380.000 TEMP(K) = 300.05 PRESS = 0.0
+ Etot = -15509.4052 EKtot = 3560.2163 EPtot = -19069.6215
+ BOND = 14.7970 ANGLE = 22.9010 DIHED = 20.9067
+ 1-4 NB = 16.2496 1-4 EEL = -688.2131 VDWAALS = 2760.2793
+ EELEC = -21216.5420 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59414.9082
+ Density = 0.9985
+ DV/DL = -74.4212
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 296.28 PRESS = 0.0
+ Etot = -15581.5611 EKtot = 3515.5427 EPtot = -19097.1038
+ BOND = 15.7492 ANGLE = 30.5535 DIHED = 25.0918
+ 1-4 NB = 15.5946 1-4 EEL = -688.1821 VDWAALS = 2820.3656
+ EELEC = -21316.2764 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59309.0953
+ Density = 1.0002
+ DV/DL = -67.8343
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 181000 TIME(PS) = 382.000 TEMP(K) = 296.28 PRESS = 0.0
+ Etot = -15581.5611 EKtot = 3515.5427 EPtot = -19097.1038
+ BOND = 15.7492 ANGLE = 30.5535 DIHED = 25.0918
+ 1-4 NB = 15.5946 1-4 EEL = -688.1821 VDWAALS = 2820.3656
+ EELEC = -21316.2764 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59309.0953
+ Density = 1.0002
+ DV/DL = -67.8343
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 294.08 PRESS = 0.0
+ Etot = -15505.1310 EKtot = 3489.3574 EPtot = -18994.4884
+ BOND = 17.4367 ANGLE = 27.5685 DIHED = 22.6162
+ 1-4 NB = 14.0869 1-4 EEL = -681.7192 VDWAALS = 2755.0254
+ EELEC = -21149.5030 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59630.8425
+ Density = 0.9948
+ DV/DL = -69.6704
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 182000 TIME(PS) = 384.000 TEMP(K) = 294.08 PRESS = 0.0
+ Etot = -15505.1310 EKtot = 3489.3574 EPtot = -18994.4884
+ BOND = 17.4367 ANGLE = 27.5685 DIHED = 22.6162
+ 1-4 NB = 14.0869 1-4 EEL = -681.7192 VDWAALS = 2755.0254
+ EELEC = -21149.5030 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59630.8425
+ Density = 0.9948
+ DV/DL = -69.6704
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 289.73 PRESS = 0.0
+ Etot = -15586.0329 EKtot = 3437.8120 EPtot = -19023.8449
+ BOND = 18.4543 ANGLE = 19.3201 DIHED = 21.5362
+ 1-4 NB = 13.5378 1-4 EEL = -684.3476 VDWAALS = 2684.0587
+ EELEC = -21096.4044 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.9759
+ Density = 0.9904
+ DV/DL = -75.0333
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 183000 TIME(PS) = 386.000 TEMP(K) = 289.73 PRESS = 0.0
+ Etot = -15586.0329 EKtot = 3437.8120 EPtot = -19023.8449
+ BOND = 18.4543 ANGLE = 19.3201 DIHED = 21.5362
+ 1-4 NB = 13.5378 1-4 EEL = -684.3476 VDWAALS = 2684.0587
+ EELEC = -21096.4044 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.9759
+ Density = 0.9904
+ DV/DL = -75.0333
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 295.75 PRESS = 0.0
+ Etot = -15563.5382 EKtot = 3509.2505 EPtot = -19072.7887
+ BOND = 16.0026 ANGLE = 25.9165 DIHED = 22.8986
+ 1-4 NB = 16.8681 1-4 EEL = -692.4744 VDWAALS = 2779.7652
+ EELEC = -21241.7652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.4908
+ Density = 0.9878
+ DV/DL = -66.2770
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 184000 TIME(PS) = 388.000 TEMP(K) = 295.75 PRESS = 0.0
+ Etot = -15563.5382 EKtot = 3509.2505 EPtot = -19072.7887
+ BOND = 16.0026 ANGLE = 25.9165 DIHED = 22.8986
+ 1-4 NB = 16.8681 1-4 EEL = -692.4744 VDWAALS = 2779.7652
+ EELEC = -21241.7652 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.4908
+ Density = 0.9878
+ DV/DL = -66.2770
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 297.26 PRESS = 0.0
+ Etot = -15658.3352 EKtot = 3527.1765 EPtot = -19185.5117
+ BOND = 20.2483 ANGLE = 24.6302 DIHED = 14.9048
+ 1-4 NB = 14.7378 1-4 EEL = -689.6205 VDWAALS = 2792.1813
+ EELEC = -21362.5936 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60416.6265
+ Density = 0.9819
+ DV/DL = -89.6416
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 185000 TIME(PS) = 390.000 TEMP(K) = 297.26 PRESS = 0.0
+ Etot = -15658.3352 EKtot = 3527.1765 EPtot = -19185.5117
+ BOND = 20.2483 ANGLE = 24.6302 DIHED = 14.9048
+ 1-4 NB = 14.7378 1-4 EEL = -689.6205 VDWAALS = 2792.1813
+ EELEC = -21362.5936 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60416.6265
+ Density = 0.9819
+ DV/DL = -89.6416
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 302.72 PRESS = 0.0
+ Etot = -15601.1169 EKtot = 3591.8955 EPtot = -19193.0124
+ BOND = 18.9976 ANGLE = 24.3520 DIHED = 25.2989
+ 1-4 NB = 15.3560 1-4 EEL = -692.0981 VDWAALS = 2824.8027
+ EELEC = -21409.7214 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.9568
+ Density = 0.9904
+ DV/DL = -67.8668
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 186000 TIME(PS) = 392.000 TEMP(K) = 302.72 PRESS = 0.0
+ Etot = -15601.1169 EKtot = 3591.8955 EPtot = -19193.0124
+ BOND = 18.9976 ANGLE = 24.3520 DIHED = 25.2989
+ 1-4 NB = 15.3560 1-4 EEL = -692.0981 VDWAALS = 2824.8027
+ EELEC = -21409.7214 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59898.9568
+ Density = 0.9904
+ DV/DL = -67.8668
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 293.42 PRESS = 0.0
+ Etot = -15664.1651 EKtot = 3481.5916 EPtot = -19145.7567
+ BOND = 14.3917 ANGLE = 23.8661 DIHED = 17.9790
+ 1-4 NB = 14.6019 1-4 EEL = -690.4355 VDWAALS = 2872.4250
+ EELEC = -21398.5848 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59217.5949
+ Density = 1.0018
+ DV/DL = -80.0880
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 187000 TIME(PS) = 394.000 TEMP(K) = 293.42 PRESS = 0.0
+ Etot = -15664.1651 EKtot = 3481.5916 EPtot = -19145.7567
+ BOND = 14.3917 ANGLE = 23.8661 DIHED = 17.9790
+ 1-4 NB = 14.6019 1-4 EEL = -690.4355 VDWAALS = 2872.4250
+ EELEC = -21398.5848 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59217.5949
+ Density = 1.0018
+ DV/DL = -80.0880
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 298.54 PRESS = 0.0
+ Etot = -15600.0908 EKtot = 3542.3042 EPtot = -19142.3950
+ BOND = 18.1997 ANGLE = 22.9929 DIHED = 21.3834
+ 1-4 NB = 19.0514 1-4 EEL = -692.5621 VDWAALS = 2758.9661
+ EELEC = -21290.4263 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.0949
+ Density = 0.9905
+ DV/DL = -71.2010
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 188000 TIME(PS) = 396.000 TEMP(K) = 298.54 PRESS = 0.0
+ Etot = -15600.0908 EKtot = 3542.3042 EPtot = -19142.3950
+ BOND = 18.1997 ANGLE = 22.9929 DIHED = 21.3834
+ 1-4 NB = 19.0514 1-4 EEL = -692.5621 VDWAALS = 2758.9661
+ EELEC = -21290.4263 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59892.0949
+ Density = 0.9905
+ DV/DL = -71.2010
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 297.66 PRESS = 0.0
+ Etot = -15643.0590 EKtot = 3531.8765 EPtot = -19174.9355
+ BOND = 17.8351 ANGLE = 17.6322 DIHED = 21.8936
+ 1-4 NB = 15.9657 1-4 EEL = -692.0784 VDWAALS = 2829.0332
+ EELEC = -21385.2169 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59831.6920
+ Density = 0.9915
+ DV/DL = -74.6380
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 189000 TIME(PS) = 398.000 TEMP(K) = 297.66 PRESS = 0.0
+ Etot = -15643.0590 EKtot = 3531.8765 EPtot = -19174.9355
+ BOND = 17.8351 ANGLE = 17.6322 DIHED = 21.8936
+ 1-4 NB = 15.9657 1-4 EEL = -692.0784 VDWAALS = 2829.0332
+ EELEC = -21385.2169 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59831.6920
+ Density = 0.9915
+ DV/DL = -74.6380
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 297.98 PRESS = 0.0
+ Etot = -15611.1062 EKtot = 3535.7156 EPtot = -19146.8217
+ BOND = 22.4363 ANGLE = 26.6420 DIHED = 27.3651
+ 1-4 NB = 14.5504 1-4 EEL = -694.8045 VDWAALS = 2755.0819
+ EELEC = -21298.0929 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.5840
+ Density = 0.9844
+ DV/DL = -66.5688
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 190000 TIME(PS) = 400.000 TEMP(K) = 297.98 PRESS = 0.0
+ Etot = -15611.1062 EKtot = 3535.7156 EPtot = -19146.8217
+ BOND = 22.4363 ANGLE = 26.6420 DIHED = 27.3651
+ 1-4 NB = 14.5504 1-4 EEL = -694.8045 VDWAALS = 2755.0819
+ EELEC = -21298.0929 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60265.5840
+ Density = 0.9844
+ DV/DL = -66.5688
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 297.47 PRESS = 0.0
+ Etot = -15452.0987 EKtot = 3529.6047 EPtot = -18981.7034
+ BOND = 18.3332 ANGLE = 21.7500 DIHED = 25.9565
+ 1-4 NB = 13.2959 1-4 EEL = -684.7817 VDWAALS = 2795.8666
+ EELEC = -21172.1238 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.7381
+ Density = 0.9843
+ DV/DL = -73.8780
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 191000 TIME(PS) = 402.000 TEMP(K) = 297.47 PRESS = 0.0
+ Etot = -15452.0987 EKtot = 3529.6047 EPtot = -18981.7034
+ BOND = 18.3332 ANGLE = 21.7500 DIHED = 25.9565
+ 1-4 NB = 13.2959 1-4 EEL = -684.7817 VDWAALS = 2795.8666
+ EELEC = -21172.1238 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60269.7381
+ Density = 0.9843
+ DV/DL = -73.8780
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 296.69 PRESS = 0.0
+ Etot = -15510.8586 EKtot = 3520.4282 EPtot = -19031.2868
+ BOND = 17.2245 ANGLE = 18.9926 DIHED = 25.9792
+ 1-4 NB = 15.8605 1-4 EEL = -695.6099 VDWAALS = 2828.4216
+ EELEC = -21242.1555 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60705.8563
+ Density = 0.9772
+ DV/DL = -67.1001
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 192000 TIME(PS) = 404.000 TEMP(K) = 296.69 PRESS = 0.0
+ Etot = -15510.8586 EKtot = 3520.4282 EPtot = -19031.2868
+ BOND = 17.2245 ANGLE = 18.9926 DIHED = 25.9792
+ 1-4 NB = 15.8605 1-4 EEL = -695.6099 VDWAALS = 2828.4216
+ EELEC = -21242.1555 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60705.8563
+ Density = 0.9772
+ DV/DL = -67.1001
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 291.17 PRESS = 0.0
+ Etot = -15626.6350 EKtot = 3454.9219 EPtot = -19081.5569
+ BOND = 27.4894 ANGLE = 24.3349 DIHED = 25.5807
+ 1-4 NB = 17.9256 1-4 EEL = -702.1553 VDWAALS = 2847.0701
+ EELEC = -21321.8023 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.4860
+ Density = 0.9860
+ DV/DL = -85.3473
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 193000 TIME(PS) = 406.000 TEMP(K) = 291.17 PRESS = 0.0
+ Etot = -15626.6350 EKtot = 3454.9219 EPtot = -19081.5569
+ BOND = 27.4894 ANGLE = 24.3349 DIHED = 25.5807
+ 1-4 NB = 17.9256 1-4 EEL = -702.1553 VDWAALS = 2847.0701
+ EELEC = -21321.8023 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60163.4860
+ Density = 0.9860
+ DV/DL = -85.3473
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 296.36 PRESS = 0.0
+ Etot = -15689.0937 EKtot = 3516.4973 EPtot = -19205.5910
+ BOND = 23.7540 ANGLE = 24.5234 DIHED = 20.1365
+ 1-4 NB = 18.0093 1-4 EEL = -695.2740 VDWAALS = 2871.9295
+ EELEC = -21468.6699 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.6656
+ Density = 0.9856
+ DV/DL = -83.4593
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 194000 TIME(PS) = 408.000 TEMP(K) = 296.36 PRESS = 0.0
+ Etot = -15689.0937 EKtot = 3516.4973 EPtot = -19205.5910
+ BOND = 23.7540 ANGLE = 24.5234 DIHED = 20.1365
+ 1-4 NB = 18.0093 1-4 EEL = -695.2740 VDWAALS = 2871.9295
+ EELEC = -21468.6699 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.6656
+ Density = 0.9856
+ DV/DL = -83.4593
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 292.09 PRESS = 0.0
+ Etot = -15518.9692 EKtot = 3465.7837 EPtot = -18984.7529
+ BOND = 22.9525 ANGLE = 29.8818 DIHED = 24.8101
+ 1-4 NB = 16.2126 1-4 EEL = -698.2968 VDWAALS = 2840.8568
+ EELEC = -21221.1700 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60388.9752
+ Density = 0.9824
+ DV/DL = -74.7088
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 195000 TIME(PS) = 410.000 TEMP(K) = 292.09 PRESS = 0.0
+ Etot = -15518.9692 EKtot = 3465.7837 EPtot = -18984.7529
+ BOND = 22.9525 ANGLE = 29.8818 DIHED = 24.8101
+ 1-4 NB = 16.2126 1-4 EEL = -698.2968 VDWAALS = 2840.8568
+ EELEC = -21221.1700 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60388.9752
+ Density = 0.9824
+ DV/DL = -74.7088
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 298.75 PRESS = 0.0
+ Etot = -15551.3753 EKtot = 3544.7925 EPtot = -19096.1678
+ BOND = 19.4264 ANGLE = 18.6216 DIHED = 26.9549
+ 1-4 NB = 17.7249 1-4 EEL = -693.7188 VDWAALS = 2807.0405
+ EELEC = -21292.2174 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60409.4691
+ Density = 0.9820
+ DV/DL = -71.1885
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 196000 TIME(PS) = 412.000 TEMP(K) = 298.75 PRESS = 0.0
+ Etot = -15551.3753 EKtot = 3544.7925 EPtot = -19096.1678
+ BOND = 19.4264 ANGLE = 18.6216 DIHED = 26.9549
+ 1-4 NB = 17.7249 1-4 EEL = -693.7188 VDWAALS = 2807.0405
+ EELEC = -21292.2174 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60409.4691
+ Density = 0.9820
+ DV/DL = -71.1885
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 294.45 PRESS = 0.0
+ Etot = -15627.4579 EKtot = 3493.8247 EPtot = -19121.2826
+ BOND = 21.1028 ANGLE = 18.9667 DIHED = 17.4173
+ 1-4 NB = 17.3346 1-4 EEL = -696.0850 VDWAALS = 2769.4940
+ EELEC = -21269.5130 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.8037
+ Density = 0.9847
+ DV/DL = -71.4803
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 197000 TIME(PS) = 414.000 TEMP(K) = 294.45 PRESS = 0.0
+ Etot = -15627.4579 EKtot = 3493.8247 EPtot = -19121.2826
+ BOND = 21.1028 ANGLE = 18.9667 DIHED = 17.4173
+ 1-4 NB = 17.3346 1-4 EEL = -696.0850 VDWAALS = 2769.4940
+ EELEC = -21269.5130 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60245.8037
+ Density = 0.9847
+ DV/DL = -71.4803
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 297.00 PRESS = 0.0
+ Etot = -15639.4505 EKtot = 3524.1003 EPtot = -19163.5508
+ BOND = 16.2970 ANGLE = 24.7075 DIHED = 16.6187
+ 1-4 NB = 16.9595 1-4 EEL = -692.1836 VDWAALS = 2907.6757
+ EELEC = -21453.6257 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60178.0547
+ Density = 0.9858
+ DV/DL = -72.9959
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 198000 TIME(PS) = 416.000 TEMP(K) = 297.00 PRESS = 0.0
+ Etot = -15639.4505 EKtot = 3524.1003 EPtot = -19163.5508
+ BOND = 16.2970 ANGLE = 24.7075 DIHED = 16.6187
+ 1-4 NB = 16.9595 1-4 EEL = -692.1836 VDWAALS = 2907.6757
+ EELEC = -21453.6257 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60178.0547
+ Density = 0.9858
+ DV/DL = -72.9959
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 297.59 PRESS = 0.0
+ Etot = -15551.2984 EKtot = 3531.0593 EPtot = -19082.3578
+ BOND = 20.5240 ANGLE = 19.1248 DIHED = 15.1716
+ 1-4 NB = 16.4432 1-4 EEL = -698.7501 VDWAALS = 2787.5598
+ EELEC = -21242.4311 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.7632
+ Density = 0.9924
+ DV/DL = -63.4222
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 199000 TIME(PS) = 418.000 TEMP(K) = 297.59 PRESS = 0.0
+ Etot = -15551.2984 EKtot = 3531.0593 EPtot = -19082.3578
+ BOND = 20.5240 ANGLE = 19.1248 DIHED = 15.1716
+ 1-4 NB = 16.4432 1-4 EEL = -698.7501 VDWAALS = 2787.5598
+ EELEC = -21242.4311 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.7632
+ Density = 0.9924
+ DV/DL = -63.4222
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 296.56 PRESS = 0.0
+ Etot = -15511.8400 EKtot = 3518.8857 EPtot = -19030.7257
+ BOND = 22.4226 ANGLE = 26.7148 DIHED = 19.4882
+ 1-4 NB = 16.1108 1-4 EEL = -688.0143 VDWAALS = 2819.0365
+ EELEC = -21246.4843 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.7632
+ Density = 0.9924
+ DV/DL = -78.9597
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 296.56 PRESS = 0.0
+ Etot = -15511.8405 EKtot = 3518.8853 EPtot = -19030.7257
+ BOND = 22.4226 ANGLE = 26.7148 DIHED = 19.4882
+ 1-4 NB = 16.1108 1-4 EEL = -688.0143 VDWAALS = 2819.0365
+ EELEC = -21246.4843 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59774.7632
+ Density = 0.9924
+ DV/DL = -78.9597
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.62 PRESS = 0.0
+ Etot = -15545.3538 EKtot = 3531.4681 EPtot = -19076.8219
+ BOND = 21.0283 ANGLE = 23.4550 DIHED = 22.0376
+ 1-4 NB = 15.8342 1-4 EEL = -691.3245 VDWAALS = 2781.7748
+ EELEC = -21249.6273 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.5030
+ Density = 0.9879
+ DV/DL = -74.2365
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.75 PRESS = 0.0
+ Etot = 74.7451 EKtot = 44.5274 EPtot = 64.4647
+ BOND = 3.9993 ANGLE = 3.9111 DIHED = 3.7054
+ 1-4 NB = 1.4641 1-4 EEL = 4.4673 VDWAALS = 66.5781
+ EELEC = 105.5958 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 366.2015
+ Density = 0.0060
+ DV/DL = 4.2503
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 297.62 PRESS = 0.0
+ Etot = -15545.3538 EKtot = 3531.4681 EPtot = -19076.8219
+ BOND = 21.0283 ANGLE = 23.4550 DIHED = 22.0376
+ 1-4 NB = 15.8342 1-4 EEL = -691.3245 VDWAALS = 2781.7748
+ EELEC = -21249.6273 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.5030
+ Density = 0.9879
+ DV/DL = -74.2365
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.75 PRESS = 0.0
+ Etot = 74.7451 EKtot = 44.5274 EPtot = 64.4647
+ BOND = 3.9993 ANGLE = 3.9111 DIHED = 3.7054
+ 1-4 NB = 1.4641 1-4 EEL = 4.4673 VDWAALS = 66.5781
+ EELEC = 105.5958 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 366.2015
+ Density = 0.0060
+ DV/DL = 4.2503
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 200000 TIME(PS) = 420.000 TEMP(K) = 3.75 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -73.4941
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -73.4941
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 300.22 PRESS = 0.0
+ Etot = -15534.4468 EKtot = 3562.2422 EPtot = -19096.6890
+ BOND = 23.1972 ANGLE = 16.6638 DIHED = 12.9604
+ 1-4 NB = 15.3286 1-4 EEL = -687.3867 VDWAALS = 2741.8380
+ EELEC = -21219.2902 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60121.7744
+ Density = 0.9867
+ DV/DL = -76.5583
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 201000 TIME(PS) = 422.000 TEMP(K) = 300.22 PRESS = 0.0
+ Etot = -15534.4468 EKtot = 3562.2422 EPtot = -19096.6890
+ BOND = 23.1972 ANGLE = 16.6638 DIHED = 12.9604
+ 1-4 NB = 15.3286 1-4 EEL = -687.3867 VDWAALS = 2741.8380
+ EELEC = -21219.2902 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60121.7744
+ Density = 0.9867
+ DV/DL = -76.5583
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 297.20 PRESS = 0.0
+ Etot = -15600.4649 EKtot = 3526.3896 EPtot = -19126.8545
+ BOND = 17.2576 ANGLE = 20.5713 DIHED = 15.4291
+ 1-4 NB = 16.5011 1-4 EEL = -689.1732 VDWAALS = 2829.9607
+ EELEC = -21337.4011 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.0624
+ Density = 0.9913
+ DV/DL = -76.7679
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 202000 TIME(PS) = 424.000 TEMP(K) = 297.20 PRESS = 0.0
+ Etot = -15600.4649 EKtot = 3526.3896 EPtot = -19126.8545
+ BOND = 17.2576 ANGLE = 20.5713 DIHED = 15.4291
+ 1-4 NB = 16.5011 1-4 EEL = -689.1732 VDWAALS = 2829.9607
+ EELEC = -21337.4011 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59843.0624
+ Density = 0.9913
+ DV/DL = -76.7679
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 299.80 PRESS = 0.0
+ Etot = -15523.3541 EKtot = 3557.2432 EPtot = -19080.5972
+ BOND = 27.8631 ANGLE = 22.7928 DIHED = 16.8509
+ 1-4 NB = 16.6786 1-4 EEL = -698.3003 VDWAALS = 2816.5222
+ EELEC = -21283.0046 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59362.6713
+ Density = 0.9993
+ DV/DL = -72.6263
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 203000 TIME(PS) = 426.000 TEMP(K) = 299.80 PRESS = 0.0
+ Etot = -15523.3541 EKtot = 3557.2432 EPtot = -19080.5972
+ BOND = 27.8631 ANGLE = 22.7928 DIHED = 16.8509
+ 1-4 NB = 16.6786 1-4 EEL = -698.3003 VDWAALS = 2816.5222
+ EELEC = -21283.0046 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59362.6713
+ Density = 0.9993
+ DV/DL = -72.6263
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 293.78 PRESS = 0.0
+ Etot = -15569.2173 EKtot = 3485.8328 EPtot = -19055.0501
+ BOND = 22.7480 ANGLE = 30.3916 DIHED = 22.1776
+ 1-4 NB = 13.0052 1-4 EEL = -688.3888 VDWAALS = 2831.6459
+ EELEC = -21286.6297 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59464.2265
+ Density = 0.9976
+ DV/DL = -68.3547
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 204000 TIME(PS) = 428.000 TEMP(K) = 293.78 PRESS = 0.0
+ Etot = -15569.2173 EKtot = 3485.8328 EPtot = -19055.0501
+ BOND = 22.7480 ANGLE = 30.3916 DIHED = 22.1776
+ 1-4 NB = 13.0052 1-4 EEL = -688.3888 VDWAALS = 2831.6459
+ EELEC = -21286.6297 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59464.2265
+ Density = 0.9976
+ DV/DL = -68.3547
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 294.43 PRESS = 0.0
+ Etot = -15678.4857 EKtot = 3493.5205 EPtot = -19172.0062
+ BOND = 17.6677 ANGLE = 24.9597 DIHED = 15.3448
+ 1-4 NB = 16.5864 1-4 EEL = -692.1291 VDWAALS = 2790.0528
+ EELEC = -21344.4886 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59540.9084
+ Density = 0.9963
+ DV/DL = -69.7564
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 205000 TIME(PS) = 430.000 TEMP(K) = 294.43 PRESS = 0.0
+ Etot = -15678.4857 EKtot = 3493.5205 EPtot = -19172.0062
+ BOND = 17.6677 ANGLE = 24.9597 DIHED = 15.3448
+ 1-4 NB = 16.5864 1-4 EEL = -692.1291 VDWAALS = 2790.0528
+ EELEC = -21344.4886 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59540.9084
+ Density = 0.9963
+ DV/DL = -69.7564
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 292.02 PRESS = 0.0
+ Etot = -15646.0531 EKtot = 3464.9333 EPtot = -19110.9864
+ BOND = 22.0478 ANGLE = 27.2730 DIHED = 19.0017
+ 1-4 NB = 13.6792 1-4 EEL = -685.9038 VDWAALS = 2709.4205
+ EELEC = -21216.5047 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.5168
+ Density = 0.9878
+ DV/DL = -67.7248
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 206000 TIME(PS) = 432.000 TEMP(K) = 292.02 PRESS = 0.0
+ Etot = -15646.0531 EKtot = 3464.9333 EPtot = -19110.9864
+ BOND = 22.0478 ANGLE = 27.2730 DIHED = 19.0017
+ 1-4 NB = 13.6792 1-4 EEL = -685.9038 VDWAALS = 2709.4205
+ EELEC = -21216.5047 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.5168
+ Density = 0.9878
+ DV/DL = -67.7248
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 294.56 PRESS = 0.0
+ Etot = -15626.1566 EKtot = 3495.0615 EPtot = -19121.2182
+ BOND = 27.5791 ANGLE = 21.7524 DIHED = 20.1577
+ 1-4 NB = 17.9519 1-4 EEL = -699.5821 VDWAALS = 2783.6163
+ EELEC = -21292.6936 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60118.3352
+ Density = 0.9868
+ DV/DL = -75.3089
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 207000 TIME(PS) = 434.000 TEMP(K) = 294.56 PRESS = 0.0
+ Etot = -15626.1566 EKtot = 3495.0615 EPtot = -19121.2182
+ BOND = 27.5791 ANGLE = 21.7524 DIHED = 20.1577
+ 1-4 NB = 17.9519 1-4 EEL = -699.5821 VDWAALS = 2783.6163
+ EELEC = -21292.6936 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60118.3352
+ Density = 0.9868
+ DV/DL = -75.3089
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 296.79 PRESS = 0.0
+ Etot = -15551.6418 EKtot = 3521.5361 EPtot = -19073.1779
+ BOND = 21.1973 ANGLE = 25.3789 DIHED = 19.1460
+ 1-4 NB = 15.2849 1-4 EEL = -696.2446 VDWAALS = 2820.1830
+ EELEC = -21278.1234 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60139.5140
+ Density = 0.9864
+ DV/DL = -72.4848
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 208000 TIME(PS) = 436.000 TEMP(K) = 296.79 PRESS = 0.0
+ Etot = -15551.6418 EKtot = 3521.5361 EPtot = -19073.1779
+ BOND = 21.1973 ANGLE = 25.3789 DIHED = 19.1460
+ 1-4 NB = 15.2849 1-4 EEL = -696.2446 VDWAALS = 2820.1830
+ EELEC = -21278.1234 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60139.5140
+ Density = 0.9864
+ DV/DL = -72.4848
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 296.44 PRESS = 0.0
+ Etot = -15620.5234 EKtot = 3517.4004 EPtot = -19137.9238
+ BOND = 26.3540 ANGLE = 21.1377 DIHED = 21.0816
+ 1-4 NB = 16.3896 1-4 EEL = -696.9119 VDWAALS = 2676.7586
+ EELEC = -21202.7335 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.0712
+ Density = 0.9813
+ DV/DL = -74.3753
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 209000 TIME(PS) = 438.000 TEMP(K) = 296.44 PRESS = 0.0
+ Etot = -15620.5232 EKtot = 3517.4006 EPtot = -19137.9238
+ BOND = 26.3540 ANGLE = 21.1377 DIHED = 21.0816
+ 1-4 NB = 16.3896 1-4 EEL = -696.9119 VDWAALS = 2676.7586
+ EELEC = -21202.7335 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.0712
+ Density = 0.9813
+ DV/DL = -74.3753
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 301.49 PRESS = 0.0
+ Etot = -15448.0786 EKtot = 3577.2910 EPtot = -19025.3696
+ BOND = 23.4136 ANGLE = 27.8081 DIHED = 26.6928
+ 1-4 NB = 13.4186 1-4 EEL = -685.5961 VDWAALS = 2806.2478
+ EELEC = -21237.3545 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.1538
+ Density = 0.9884
+ DV/DL = -82.7643
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 210000 TIME(PS) = 440.000 TEMP(K) = 301.49 PRESS = 0.0
+ Etot = -15448.0786 EKtot = 3577.2910 EPtot = -19025.3696
+ BOND = 23.4136 ANGLE = 27.8081 DIHED = 26.6928
+ 1-4 NB = 13.4186 1-4 EEL = -685.5961 VDWAALS = 2806.2478
+ EELEC = -21237.3545 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.1538
+ Density = 0.9884
+ DV/DL = -82.7643
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 294.53 PRESS = 0.0
+ Etot = -15688.2009 EKtot = 3494.7920 EPtot = -19182.9928
+ BOND = 16.4269 ANGLE = 26.2854 DIHED = 29.3687
+ 1-4 NB = 16.4049 1-4 EEL = -685.2350 VDWAALS = 2787.1654
+ EELEC = -21373.4091 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.4275
+ Density = 0.9892
+ DV/DL = -70.7733
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 211000 TIME(PS) = 442.000 TEMP(K) = 294.53 PRESS = 0.0
+ Etot = -15688.2009 EKtot = 3494.7920 EPtot = -19182.9928
+ BOND = 16.4269 ANGLE = 26.2854 DIHED = 29.3687
+ 1-4 NB = 16.4049 1-4 EEL = -685.2350 VDWAALS = 2787.1654
+ EELEC = -21373.4091 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.4275
+ Density = 0.9892
+ DV/DL = -70.7733
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 299.00 PRESS = 0.0
+ Etot = -15514.3299 EKtot = 3547.8184 EPtot = -19062.1482
+ BOND = 24.1951 ANGLE = 28.5739 DIHED = 22.6851
+ 1-4 NB = 14.2290 1-4 EEL = -694.9629 VDWAALS = 2732.1202
+ EELEC = -21188.9886 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.2995
+ Density = 0.9893
+ DV/DL = -70.7982
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 212000 TIME(PS) = 444.000 TEMP(K) = 299.00 PRESS = 0.0
+ Etot = -15514.3299 EKtot = 3547.8184 EPtot = -19062.1482
+ BOND = 24.1951 ANGLE = 28.5739 DIHED = 22.6851
+ 1-4 NB = 14.2290 1-4 EEL = -694.9629 VDWAALS = 2732.1202
+ EELEC = -21188.9886 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59964.2995
+ Density = 0.9893
+ DV/DL = -70.7982
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 300.32 PRESS = 0.0
+ Etot = -15398.3534 EKtot = 3563.4084 EPtot = -18961.7619
+ BOND = 17.1862 ANGLE = 24.8678 DIHED = 23.6557
+ 1-4 NB = 16.7552 1-4 EEL = -692.5085 VDWAALS = 2663.5732
+ EELEC = -21015.2915 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60355.8527
+ Density = 0.9829
+ DV/DL = -75.5732
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 213000 TIME(PS) = 446.000 TEMP(K) = 300.32 PRESS = 0.0
+ Etot = -15398.3534 EKtot = 3563.4084 EPtot = -18961.7619
+ BOND = 17.1862 ANGLE = 24.8678 DIHED = 23.6557
+ 1-4 NB = 16.7552 1-4 EEL = -692.5085 VDWAALS = 2663.5732
+ EELEC = -21015.2915 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60355.8527
+ Density = 0.9829
+ DV/DL = -75.5732
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 298.13 PRESS = 0.0
+ Etot = -15574.8228 EKtot = 3537.4529 EPtot = -19112.2757
+ BOND = 20.8327 ANGLE = 18.0537 DIHED = 15.7920
+ 1-4 NB = 17.5551 1-4 EEL = -696.6099 VDWAALS = 2786.1692
+ EELEC = -21274.0685 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59721.0328
+ Density = 0.9933
+ DV/DL = -77.1389
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 214000 TIME(PS) = 448.000 TEMP(K) = 298.13 PRESS = 0.0
+ Etot = -15574.8228 EKtot = 3537.4529 EPtot = -19112.2757
+ BOND = 20.8327 ANGLE = 18.0537 DIHED = 15.7920
+ 1-4 NB = 17.5551 1-4 EEL = -696.6099 VDWAALS = 2786.1692
+ EELEC = -21274.0685 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59721.0328
+ Density = 0.9933
+ DV/DL = -77.1389
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 298.52 PRESS = 0.0
+ Etot = -15563.8735 EKtot = 3542.1543 EPtot = -19106.0278
+ BOND = 18.6593 ANGLE = 19.7159 DIHED = 21.5339
+ 1-4 NB = 18.8983 1-4 EEL = -689.7730 VDWAALS = 2772.8977
+ EELEC = -21267.9599 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59618.6393
+ Density = 0.9950
+ DV/DL = -74.7970
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 215000 TIME(PS) = 450.000 TEMP(K) = 298.52 PRESS = 0.0
+ Etot = -15563.8735 EKtot = 3542.1543 EPtot = -19106.0278
+ BOND = 18.6593 ANGLE = 19.7159 DIHED = 21.5339
+ 1-4 NB = 18.8983 1-4 EEL = -689.7730 VDWAALS = 2772.8977
+ EELEC = -21267.9599 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59618.6393
+ Density = 0.9950
+ DV/DL = -74.7970
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 292.16 PRESS = 0.0
+ Etot = -15581.5145 EKtot = 3466.6807 EPtot = -19048.1952
+ BOND = 16.6400 ANGLE = 26.5988 DIHED = 18.5725
+ 1-4 NB = 19.2653 1-4 EEL = -692.7540 VDWAALS = 2700.3319
+ EELEC = -21136.8497 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60308.9150
+ Density = 0.9837
+ DV/DL = -68.7159
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 216000 TIME(PS) = 452.000 TEMP(K) = 292.16 PRESS = 0.0
+ Etot = -15581.5145 EKtot = 3466.6807 EPtot = -19048.1952
+ BOND = 16.6400 ANGLE = 26.5988 DIHED = 18.5725
+ 1-4 NB = 19.2653 1-4 EEL = -692.7540 VDWAALS = 2700.3319
+ EELEC = -21136.8497 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60308.9150
+ Density = 0.9837
+ DV/DL = -68.7159
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 295.42 PRESS = 0.0
+ Etot = -15616.5084 EKtot = 3505.2910 EPtot = -19121.7994
+ BOND = 16.9444 ANGLE = 18.9563 DIHED = 24.9905
+ 1-4 NB = 14.6234 1-4 EEL = -691.6650 VDWAALS = 2756.7649
+ EELEC = -21262.4140 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.1828
+ Density = 0.9886
+ DV/DL = -73.1971
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 217000 TIME(PS) = 454.000 TEMP(K) = 295.42 PRESS = 0.0
+ Etot = -15616.5084 EKtot = 3505.2910 EPtot = -19121.7994
+ BOND = 16.9444 ANGLE = 18.9563 DIHED = 24.9905
+ 1-4 NB = 14.6234 1-4 EEL = -691.6650 VDWAALS = 2756.7649
+ EELEC = -21262.4140 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.1828
+ Density = 0.9886
+ DV/DL = -73.1971
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 298.80 PRESS = 0.0
+ Etot = -15580.7366 EKtot = 3545.4119 EPtot = -19126.1484
+ BOND = 23.3655 ANGLE = 22.1131 DIHED = 23.4107
+ 1-4 NB = 15.2199 1-4 EEL = -689.3583 VDWAALS = 2841.6074
+ EELEC = -21362.5068 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.2913
+ Density = 0.9838
+ DV/DL = -65.0008
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 218000 TIME(PS) = 456.000 TEMP(K) = 298.80 PRESS = 0.0
+ Etot = -15580.7366 EKtot = 3545.4119 EPtot = -19126.1484
+ BOND = 23.3655 ANGLE = 22.1131 DIHED = 23.4107
+ 1-4 NB = 15.2199 1-4 EEL = -689.3583 VDWAALS = 2841.6074
+ EELEC = -21362.5068 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60303.2913
+ Density = 0.9838
+ DV/DL = -65.0008
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 301.62 PRESS = 0.0
+ Etot = -15401.3976 EKtot = 3578.8508 EPtot = -18980.2484
+ BOND = 21.5998 ANGLE = 22.6108 DIHED = 22.0555
+ 1-4 NB = 13.6117 1-4 EEL = -687.8770 VDWAALS = 2832.5348
+ EELEC = -21204.7840 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.3319
+ Density = 0.9840
+ DV/DL = -71.2074
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 219000 TIME(PS) = 458.000 TEMP(K) = 301.62 PRESS = 0.0
+ Etot = -15401.3976 EKtot = 3578.8508 EPtot = -18980.2484
+ BOND = 21.5998 ANGLE = 22.6108 DIHED = 22.0555
+ 1-4 NB = 13.6117 1-4 EEL = -687.8770 VDWAALS = 2832.5348
+ EELEC = -21204.7840 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60289.3319
+ Density = 0.9840
+ DV/DL = -71.2074
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 303.51 PRESS = 0.0
+ Etot = -15525.4426 EKtot = 3601.3271 EPtot = -19126.7698
+ BOND = 19.1845 ANGLE = 31.0769 DIHED = 21.8651
+ 1-4 NB = 13.7454 1-4 EEL = -690.9378 VDWAALS = 2916.4043
+ EELEC = -21438.1083 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.5405
+ Density = 0.9897
+ DV/DL = -74.5004
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 220000 TIME(PS) = 460.000 TEMP(K) = 303.51 PRESS = 0.0
+ Etot = -15525.4426 EKtot = 3601.3271 EPtot = -19126.7698
+ BOND = 19.1845 ANGLE = 31.0769 DIHED = 21.8651
+ 1-4 NB = 13.7454 1-4 EEL = -690.9378 VDWAALS = 2916.4043
+ EELEC = -21438.1083 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59942.5405
+ Density = 0.9897
+ DV/DL = -74.5004
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 298.06 PRESS = 0.0
+ Etot = -15574.5346 EKtot = 3536.6436 EPtot = -19111.1781
+ BOND = 23.9520 ANGLE = 27.0351 DIHED = 20.0862
+ 1-4 NB = 15.7818 1-4 EEL = -705.4327 VDWAALS = 2746.5368
+ EELEC = -21239.1374 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.7600
+ Density = 0.9889
+ DV/DL = -74.3812
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 221000 TIME(PS) = 462.000 TEMP(K) = 298.06 PRESS = 0.0
+ Etot = -15574.5348 EKtot = 3536.6433 EPtot = -19111.1781
+ BOND = 23.9520 ANGLE = 27.0351 DIHED = 20.0862
+ 1-4 NB = 15.7818 1-4 EEL = -705.4327 VDWAALS = 2746.5368
+ EELEC = -21239.1374 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59990.7600
+ Density = 0.9889
+ DV/DL = -74.3812
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 302.56 PRESS = 0.0
+ Etot = -15483.9992 EKtot = 3590.0522 EPtot = -19074.0514
+ BOND = 23.1080 ANGLE = 24.2762 DIHED = 27.3337
+ 1-4 NB = 17.9071 1-4 EEL = -690.3364 VDWAALS = 2763.6985
+ EELEC = -21240.0385 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.0524
+ Density = 0.9882
+ DV/DL = -76.1499
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 222000 TIME(PS) = 464.000 TEMP(K) = 302.56 PRESS = 0.0
+ Etot = -15483.9992 EKtot = 3590.0522 EPtot = -19074.0514
+ BOND = 23.1080 ANGLE = 24.2762 DIHED = 27.3337
+ 1-4 NB = 17.9071 1-4 EEL = -690.3364 VDWAALS = 2763.6985
+ EELEC = -21240.0385 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60031.0524
+ Density = 0.9882
+ DV/DL = -76.1499
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 292.83 PRESS = 0.0
+ Etot = -15637.6468 EKtot = 3474.5493 EPtot = -19112.1962
+ BOND = 25.0445 ANGLE = 26.3518 DIHED = 23.6509
+ 1-4 NB = 13.8767 1-4 EEL = -688.3782 VDWAALS = 2815.2361
+ EELEC = -21327.9779 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59578.7168
+ Density = 0.9957
+ DV/DL = -75.4668
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 223000 TIME(PS) = 466.000 TEMP(K) = 292.83 PRESS = 0.0
+ Etot = -15637.6468 EKtot = 3474.5493 EPtot = -19112.1962
+ BOND = 25.0445 ANGLE = 26.3518 DIHED = 23.6509
+ 1-4 NB = 13.8767 1-4 EEL = -688.3782 VDWAALS = 2815.2361
+ EELEC = -21327.9779 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59578.7168
+ Density = 0.9957
+ DV/DL = -75.4668
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 295.10 PRESS = 0.0
+ Etot = -15593.5854 EKtot = 3501.4697 EPtot = -19095.0551
+ BOND = 30.2770 ANGLE = 27.8846 DIHED = 25.3948
+ 1-4 NB = 14.5465 1-4 EEL = -690.3718 VDWAALS = 2857.1351
+ EELEC = -21359.9214 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.3808
+ Density = 0.9873
+ DV/DL = -70.2950
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 224000 TIME(PS) = 468.000 TEMP(K) = 295.10 PRESS = 0.0
+ Etot = -15593.5854 EKtot = 3501.4697 EPtot = -19095.0551
+ BOND = 30.2770 ANGLE = 27.8846 DIHED = 25.3948
+ 1-4 NB = 14.5465 1-4 EEL = -690.3718 VDWAALS = 2857.1351
+ EELEC = -21359.9214 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60087.3808
+ Density = 0.9873
+ DV/DL = -70.2950
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 294.73 PRESS = 0.0
+ Etot = -15518.9674 EKtot = 3497.1499 EPtot = -19016.1173
+ BOND = 21.1494 ANGLE = 24.3297 DIHED = 28.1973
+ 1-4 NB = 15.8906 1-4 EEL = -694.8441 VDWAALS = 2794.6488
+ EELEC = -21205.4890 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60510.4097
+ Density = 0.9804
+ DV/DL = -65.5657
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 225000 TIME(PS) = 470.000 TEMP(K) = 294.73 PRESS = 0.0
+ Etot = -15518.9674 EKtot = 3497.1499 EPtot = -19016.1173
+ BOND = 21.1494 ANGLE = 24.3297 DIHED = 28.1973
+ 1-4 NB = 15.8906 1-4 EEL = -694.8441 VDWAALS = 2794.6488
+ EELEC = -21205.4890 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60510.4097
+ Density = 0.9804
+ DV/DL = -65.5657
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 293.75 PRESS = 0.0
+ Etot = -15575.5205 EKtot = 3485.4919 EPtot = -19061.0124
+ BOND = 19.6397 ANGLE = 27.3395 DIHED = 19.4129
+ 1-4 NB = 15.0860 1-4 EEL = -685.9542 VDWAALS = 2623.2205
+ EELEC = -21079.7569 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60742.2349
+ Density = 0.9766
+ DV/DL = -70.7262
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 226000 TIME(PS) = 472.000 TEMP(K) = 293.75 PRESS = 0.0
+ Etot = -15575.5205 EKtot = 3485.4919 EPtot = -19061.0124
+ BOND = 19.6397 ANGLE = 27.3395 DIHED = 19.4129
+ 1-4 NB = 15.0860 1-4 EEL = -685.9542 VDWAALS = 2623.2205
+ EELEC = -21079.7569 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60742.2349
+ Density = 0.9766
+ DV/DL = -70.7262
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 298.02 PRESS = 0.0
+ Etot = -15602.1287 EKtot = 3536.1235 EPtot = -19138.2522
+ BOND = 25.6170 ANGLE = 25.3016 DIHED = 14.3183
+ 1-4 NB = 15.8882 1-4 EEL = -688.9526 VDWAALS = 2772.3726
+ EELEC = -21302.7973 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60529.8911
+ Density = 0.9801
+ DV/DL = -75.3937
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 227000 TIME(PS) = 474.000 TEMP(K) = 298.02 PRESS = 0.0
+ Etot = -15602.1287 EKtot = 3536.1235 EPtot = -19138.2522
+ BOND = 25.6170 ANGLE = 25.3016 DIHED = 14.3183
+ 1-4 NB = 15.8882 1-4 EEL = -688.9526 VDWAALS = 2772.3726
+ EELEC = -21302.7973 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60529.8911
+ Density = 0.9801
+ DV/DL = -75.3937
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 297.02 PRESS = 0.0
+ Etot = -15480.4433 EKtot = 3524.3147 EPtot = -19004.7580
+ BOND = 21.3405 ANGLE = 28.9642 DIHED = 17.6597
+ 1-4 NB = 13.4114 1-4 EEL = -686.2935 VDWAALS = 2713.1785
+ EELEC = -21113.0188 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60614.3114
+ Density = 0.9787
+ DV/DL = -79.3237
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 228000 TIME(PS) = 476.000 TEMP(K) = 297.02 PRESS = 0.0
+ Etot = -15480.4433 EKtot = 3524.3147 EPtot = -19004.7580
+ BOND = 21.3405 ANGLE = 28.9642 DIHED = 17.6597
+ 1-4 NB = 13.4114 1-4 EEL = -686.2935 VDWAALS = 2713.1785
+ EELEC = -21113.0188 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60614.3114
+ Density = 0.9787
+ DV/DL = -79.3237
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 294.15 PRESS = 0.0
+ Etot = -15621.0414 EKtot = 3490.2156 EPtot = -19111.2570
+ BOND = 24.2446 ANGLE = 20.7195 DIHED = 18.2096
+ 1-4 NB = 16.1212 1-4 EEL = -690.2415 VDWAALS = 2778.3569
+ EELEC = -21278.6673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.9019
+ Density = 0.9851
+ DV/DL = -68.4181
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 229000 TIME(PS) = 478.000 TEMP(K) = 294.15 PRESS = 0.0
+ Etot = -15621.0414 EKtot = 3490.2156 EPtot = -19111.2570
+ BOND = 24.2446 ANGLE = 20.7195 DIHED = 18.2096
+ 1-4 NB = 16.1212 1-4 EEL = -690.2415 VDWAALS = 2778.3569
+ EELEC = -21278.6673 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60219.9019
+ Density = 0.9851
+ DV/DL = -68.4181
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 296.03 PRESS = 0.0
+ Etot = -15583.8173 EKtot = 3512.5532 EPtot = -19096.3706
+ BOND = 23.4046 ANGLE = 29.6169 DIHED = 16.5068
+ 1-4 NB = 16.9846 1-4 EEL = -690.2914 VDWAALS = 2758.9506
+ EELEC = -21251.5426 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59912.7035
+ Density = 0.9902
+ DV/DL = -66.5611
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 230000 TIME(PS) = 480.000 TEMP(K) = 296.03 PRESS = 0.0
+ Etot = -15583.8173 EKtot = 3512.5532 EPtot = -19096.3706
+ BOND = 23.4046 ANGLE = 29.6169 DIHED = 16.5068
+ 1-4 NB = 16.9846 1-4 EEL = -690.2914 VDWAALS = 2758.9506
+ EELEC = -21251.5426 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59912.7035
+ Density = 0.9902
+ DV/DL = -66.5611
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 302.76 PRESS = 0.0
+ Etot = -15486.3449 EKtot = 3592.4419 EPtot = -19078.7868
+ BOND = 22.1971 ANGLE = 26.9211 DIHED = 18.8004
+ 1-4 NB = 15.3484 1-4 EEL = -687.4004 VDWAALS = 2744.7373
+ EELEC = -21219.3908 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59592.9146
+ Density = 0.9955
+ DV/DL = -68.9182
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 231000 TIME(PS) = 482.000 TEMP(K) = 302.76 PRESS = 0.0
+ Etot = -15486.3449 EKtot = 3592.4419 EPtot = -19078.7868
+ BOND = 22.1971 ANGLE = 26.9211 DIHED = 18.8004
+ 1-4 NB = 15.3484 1-4 EEL = -687.4004 VDWAALS = 2744.7373
+ EELEC = -21219.3908 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59592.9146
+ Density = 0.9955
+ DV/DL = -68.9182
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 289.33 PRESS = 0.0
+ Etot = -15610.9964 EKtot = 3433.0449 EPtot = -19044.0413
+ BOND = 16.9412 ANGLE = 28.2980 DIHED = 14.6088
+ 1-4 NB = 18.2099 1-4 EEL = -691.2758 VDWAALS = 2720.1962
+ EELEC = -21151.0195 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60347.3121
+ Density = 0.9830
+ DV/DL = -75.4225
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 232000 TIME(PS) = 484.000 TEMP(K) = 289.33 PRESS = 0.0
+ Etot = -15610.9964 EKtot = 3433.0449 EPtot = -19044.0413
+ BOND = 16.9412 ANGLE = 28.2980 DIHED = 14.6088
+ 1-4 NB = 18.2099 1-4 EEL = -691.2758 VDWAALS = 2720.1962
+ EELEC = -21151.0195 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60347.3121
+ Density = 0.9830
+ DV/DL = -75.4225
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 299.26 PRESS = 0.0
+ Etot = -15534.5956 EKtot = 3550.8945 EPtot = -19085.4902
+ BOND = 20.9042 ANGLE = 32.1908 DIHED = 19.3696
+ 1-4 NB = 18.3132 1-4 EEL = -690.4717 VDWAALS = 2883.4740
+ EELEC = -21369.2702 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59956.1225
+ Density = 0.9894
+ DV/DL = -75.5298
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 233000 TIME(PS) = 486.000 TEMP(K) = 299.26 PRESS = 0.0
+ Etot = -15534.5956 EKtot = 3550.8945 EPtot = -19085.4902
+ BOND = 20.9042 ANGLE = 32.1908 DIHED = 19.3696
+ 1-4 NB = 18.3132 1-4 EEL = -690.4717 VDWAALS = 2883.4740
+ EELEC = -21369.2702 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59956.1225
+ Density = 0.9894
+ DV/DL = -75.5298
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 300.46 PRESS = 0.0
+ Etot = -15517.2710 EKtot = 3565.0942 EPtot = -19082.3652
+ BOND = 20.5662 ANGLE = 26.8769 DIHED = 31.4229
+ 1-4 NB = 15.1957 1-4 EEL = -687.9292 VDWAALS = 2745.9032
+ EELEC = -21234.4010 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60461.3794
+ Density = 0.9812
+ DV/DL = -69.9897
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 234000 TIME(PS) = 488.000 TEMP(K) = 300.46 PRESS = 0.0
+ Etot = -15517.2710 EKtot = 3565.0942 EPtot = -19082.3652
+ BOND = 20.5662 ANGLE = 26.8769 DIHED = 31.4229
+ 1-4 NB = 15.1957 1-4 EEL = -687.9292 VDWAALS = 2745.9032
+ EELEC = -21234.4010 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60461.3794
+ Density = 0.9812
+ DV/DL = -69.9897
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 296.71 PRESS = 0.0
+ Etot = -15501.7910 EKtot = 3520.6211 EPtot = -19022.4121
+ BOND = 18.1774 ANGLE = 24.5642 DIHED = 22.2331
+ 1-4 NB = 17.0689 1-4 EEL = -689.3059 VDWAALS = 2776.2221
+ EELEC = -21191.3720 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.4797
+ Density = 0.9869
+ DV/DL = -63.4204
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 235000 TIME(PS) = 490.000 TEMP(K) = 296.71 PRESS = 0.0
+ Etot = -15501.7910 EKtot = 3520.6211 EPtot = -19022.4121
+ BOND = 18.1774 ANGLE = 24.5642 DIHED = 22.2331
+ 1-4 NB = 17.0689 1-4 EEL = -689.3059 VDWAALS = 2776.2221
+ EELEC = -21191.3720 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.4797
+ Density = 0.9869
+ DV/DL = -63.4204
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 293.88 PRESS = 0.0
+ Etot = -15587.2555 EKtot = 3486.9861 EPtot = -19074.2416
+ BOND = 17.8433 ANGLE = 25.5528 DIHED = 26.6317
+ 1-4 NB = 14.3403 1-4 EEL = -686.7902 VDWAALS = 2726.0382
+ EELEC = -21197.8577 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.5609
+ Density = 0.9846
+ DV/DL = -76.2486
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 236000 TIME(PS) = 492.000 TEMP(K) = 293.88 PRESS = 0.0
+ Etot = -15587.2555 EKtot = 3486.9861 EPtot = -19074.2416
+ BOND = 17.8433 ANGLE = 25.5528 DIHED = 26.6317
+ 1-4 NB = 14.3403 1-4 EEL = -686.7902 VDWAALS = 2726.0382
+ EELEC = -21197.8577 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.5609
+ Density = 0.9846
+ DV/DL = -76.2486
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 295.52 PRESS = 0.0
+ Etot = -15599.6778 EKtot = 3506.4912 EPtot = -19106.1690
+ BOND = 21.7675 ANGLE = 24.3457 DIHED = 27.9529
+ 1-4 NB = 16.6146 1-4 EEL = -682.5518 VDWAALS = 2832.1907
+ EELEC = -21346.4887 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59885.6601
+ Density = 0.9906
+ DV/DL = -79.7976
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 237000 TIME(PS) = 494.000 TEMP(K) = 295.52 PRESS = 0.0
+ Etot = -15599.6778 EKtot = 3506.4912 EPtot = -19106.1690
+ BOND = 21.7675 ANGLE = 24.3457 DIHED = 27.9529
+ 1-4 NB = 16.6146 1-4 EEL = -682.5518 VDWAALS = 2832.1907
+ EELEC = -21346.4887 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59885.6601
+ Density = 0.9906
+ DV/DL = -79.7976
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 299.94 PRESS = 0.0
+ Etot = -15461.7401 EKtot = 3558.9648 EPtot = -19020.7050
+ BOND = 19.6646 ANGLE = 27.1059 DIHED = 23.1961
+ 1-4 NB = 15.6964 1-4 EEL = -685.4943 VDWAALS = 2633.2323
+ EELEC = -21054.1059 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60598.1208
+ Density = 0.9790
+ DV/DL = -75.6431
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 238000 TIME(PS) = 496.000 TEMP(K) = 299.94 PRESS = 0.0
+ Etot = -15461.7401 EKtot = 3558.9648 EPtot = -19020.7050
+ BOND = 19.6646 ANGLE = 27.1059 DIHED = 23.1961
+ 1-4 NB = 15.6964 1-4 EEL = -685.4943 VDWAALS = 2633.2323
+ EELEC = -21054.1059 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60598.1208
+ Density = 0.9790
+ DV/DL = -75.6431
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 299.96 PRESS = 0.0
+ Etot = -15493.4402 EKtot = 3559.2053 EPtot = -19052.6455
+ BOND = 19.3398 ANGLE = 21.5715 DIHED = 26.6492
+ 1-4 NB = 18.7189 1-4 EEL = -698.6848 VDWAALS = 2795.1528
+ EELEC = -21235.3930 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60683.8698
+ Density = 0.9776
+ DV/DL = -79.5515
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 239000 TIME(PS) = 498.000 TEMP(K) = 299.96 PRESS = 0.0
+ Etot = -15493.4402 EKtot = 3559.2053 EPtot = -19052.6455
+ BOND = 19.3398 ANGLE = 21.5715 DIHED = 26.6492
+ 1-4 NB = 18.7189 1-4 EEL = -698.6848 VDWAALS = 2795.1528
+ EELEC = -21235.3930 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60683.8698
+ Density = 0.9776
+ DV/DL = -79.5515
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 294.22 PRESS = 0.0
+ Etot = -15448.4975 EKtot = 3491.1113 EPtot = -18939.6088
+ BOND = 25.6278 ANGLE = 20.2225 DIHED = 31.7583
+ 1-4 NB = 14.1143 1-4 EEL = -690.1842 VDWAALS = 2808.8171
+ EELEC = -21149.9645 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60535.9283
+ Density = 0.9800
+ DV/DL = -70.9628
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 240000 TIME(PS) = 500.000 TEMP(K) = 294.22 PRESS = 0.0
+ Etot = -15448.4973 EKtot = 3491.1116 EPtot = -18939.6088
+ BOND = 25.6278 ANGLE = 20.2225 DIHED = 31.7583
+ 1-4 NB = 14.1143 1-4 EEL = -690.1842 VDWAALS = 2808.8171
+ EELEC = -21149.9645 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60535.9283
+ Density = 0.9800
+ DV/DL = -70.9628
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 291.15 PRESS = 0.0
+ Etot = -15532.5601 EKtot = 3454.6047 EPtot = -18987.1648
+ BOND = 18.4913 ANGLE = 24.7706 DIHED = 24.2946
+ 1-4 NB = 16.2236 1-4 EEL = -693.7614 VDWAALS = 2708.3123
+ EELEC = -21085.4958 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.2908
+ Density = 0.9847
+ DV/DL = -75.3881
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 241000 TIME(PS) = 502.000 TEMP(K) = 291.15 PRESS = 0.0
+ Etot = -15532.5601 EKtot = 3454.6047 EPtot = -18987.1648
+ BOND = 18.4913 ANGLE = 24.7706 DIHED = 24.2946
+ 1-4 NB = 16.2236 1-4 EEL = -693.7614 VDWAALS = 2708.3123
+ EELEC = -21085.4958 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60244.2908
+ Density = 0.9847
+ DV/DL = -75.3881
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 299.41 PRESS = 0.0
+ Etot = -15522.1861 EKtot = 3552.6626 EPtot = -19074.8487
+ BOND = 18.9460 ANGLE = 28.9954 DIHED = 25.6263
+ 1-4 NB = 15.7112 1-4 EEL = -685.4356 VDWAALS = 2765.1056
+ EELEC = -21243.7976 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.6758
+ Density = 0.9867
+ DV/DL = -70.0508
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 242000 TIME(PS) = 504.000 TEMP(K) = 299.41 PRESS = 0.0
+ Etot = -15522.1861 EKtot = 3552.6626 EPtot = -19074.8487
+ BOND = 18.9460 ANGLE = 28.9954 DIHED = 25.6263
+ 1-4 NB = 15.7112 1-4 EEL = -685.4356 VDWAALS = 2765.1056
+ EELEC = -21243.7976 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60123.6758
+ Density = 0.9867
+ DV/DL = -70.0508
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 294.58 PRESS = 0.0
+ Etot = -15466.3636 EKtot = 3495.3716 EPtot = -18961.7352
+ BOND = 16.5473 ANGLE = 22.9676 DIHED = 24.4841
+ 1-4 NB = 14.2635 1-4 EEL = -694.3227 VDWAALS = 2780.9182
+ EELEC = -21126.5933 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60523.1038
+ Density = 0.9802
+ DV/DL = -79.6457
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 243000 TIME(PS) = 506.000 TEMP(K) = 294.58 PRESS = 0.0
+ Etot = -15466.3636 EKtot = 3495.3716 EPtot = -18961.7352
+ BOND = 16.5473 ANGLE = 22.9676 DIHED = 24.4841
+ 1-4 NB = 14.2635 1-4 EEL = -694.3227 VDWAALS = 2780.9182
+ EELEC = -21126.5933 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60523.1038
+ Density = 0.9802
+ DV/DL = -79.6457
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 293.18 PRESS = 0.0
+ Etot = -15614.9492 EKtot = 3478.7810 EPtot = -19093.7302
+ BOND = 18.9884 ANGLE = 25.9380 DIHED = 26.2507
+ 1-4 NB = 16.0075 1-4 EEL = -685.7823 VDWAALS = 2838.6467
+ EELEC = -21333.7792 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60177.2147
+ Density = 0.9858
+ DV/DL = -71.2061
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 244000 TIME(PS) = 508.000 TEMP(K) = 293.18 PRESS = 0.0
+ Etot = -15614.9492 EKtot = 3478.7810 EPtot = -19093.7302
+ BOND = 18.9884 ANGLE = 25.9380 DIHED = 26.2507
+ 1-4 NB = 16.0075 1-4 EEL = -685.7823 VDWAALS = 2838.6467
+ EELEC = -21333.7792 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60177.2147
+ Density = 0.9858
+ DV/DL = -71.2061
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 298.36 PRESS = 0.0
+ Etot = -15476.2317 EKtot = 3540.1765 EPtot = -19016.4082
+ BOND = 15.4729 ANGLE = 33.6445 DIHED = 22.7710
+ 1-4 NB = 17.5901 1-4 EEL = -686.7020 VDWAALS = 2766.1248
+ EELEC = -21185.3096 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.9902
+ Density = 0.9855
+ DV/DL = -75.8980
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 245000 TIME(PS) = 510.000 TEMP(K) = 298.36 PRESS = 0.0
+ Etot = -15476.2317 EKtot = 3540.1765 EPtot = -19016.4082
+ BOND = 15.4729 ANGLE = 33.6445 DIHED = 22.7710
+ 1-4 NB = 17.5901 1-4 EEL = -686.7020 VDWAALS = 2766.1248
+ EELEC = -21185.3096 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60194.9902
+ Density = 0.9855
+ DV/DL = -75.8980
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 298.47 PRESS = 0.0
+ Etot = -15391.9949 EKtot = 3541.5120 EPtot = -18933.5068
+ BOND = 19.6835 ANGLE = 30.5717 DIHED = 28.4042
+ 1-4 NB = 16.5956 1-4 EEL = -694.2259 VDWAALS = 2774.4095
+ EELEC = -21108.9454 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60525.8939
+ Density = 0.9801
+ DV/DL = -70.7174
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 246000 TIME(PS) = 512.000 TEMP(K) = 298.47 PRESS = 0.0
+ Etot = -15391.9949 EKtot = 3541.5120 EPtot = -18933.5068
+ BOND = 19.6835 ANGLE = 30.5717 DIHED = 28.4042
+ 1-4 NB = 16.5956 1-4 EEL = -694.2259 VDWAALS = 2774.4095
+ EELEC = -21108.9454 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60525.8939
+ Density = 0.9801
+ DV/DL = -70.7174
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 299.50 PRESS = 0.0
+ Etot = -15615.4665 EKtot = 3553.7371 EPtot = -19169.2035
+ BOND = 25.0682 ANGLE = 34.5138 DIHED = 25.7746
+ 1-4 NB = 16.9327 1-4 EEL = -693.6873 VDWAALS = 2886.6149
+ EELEC = -21464.4203 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59292.0870
+ Density = 1.0005
+ DV/DL = -74.3653
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 247000 TIME(PS) = 514.000 TEMP(K) = 299.50 PRESS = 0.0
+ Etot = -15615.4665 EKtot = 3553.7371 EPtot = -19169.2035
+ BOND = 25.0682 ANGLE = 34.5138 DIHED = 25.7746
+ 1-4 NB = 16.9327 1-4 EEL = -693.6873 VDWAALS = 2886.6149
+ EELEC = -21464.4203 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59292.0870
+ Density = 1.0005
+ DV/DL = -74.3653
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 292.13 PRESS = 0.0
+ Etot = -15707.9995 EKtot = 3466.2544 EPtot = -19174.2539
+ BOND = 31.3033 ANGLE = 21.2785 DIHED = 23.5805
+ 1-4 NB = 18.0545 1-4 EEL = -694.6917 VDWAALS = 2918.9678
+ EELEC = -21492.7466 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59269.1846
+ Density = 1.0009
+ DV/DL = -76.2519
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 248000 TIME(PS) = 516.000 TEMP(K) = 292.13 PRESS = 0.0
+ Etot = -15707.9995 EKtot = 3466.2544 EPtot = -19174.2539
+ BOND = 31.3033 ANGLE = 21.2785 DIHED = 23.5805
+ 1-4 NB = 18.0545 1-4 EEL = -694.6917 VDWAALS = 2918.9678
+ EELEC = -21492.7466 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59269.1846
+ Density = 1.0009
+ DV/DL = -76.2519
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 291.78 PRESS = 0.0
+ Etot = -15703.0849 EKtot = 3462.1562 EPtot = -19165.2411
+ BOND = 25.4905 ANGLE = 22.9108 DIHED = 24.4604
+ 1-4 NB = 16.5103 1-4 EEL = -690.5080 VDWAALS = 2815.3721
+ EELEC = -21379.4773 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.1910
+ Density = 0.9940
+ DV/DL = -75.7254
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 249000 TIME(PS) = 518.000 TEMP(K) = 291.78 PRESS = 0.0
+ Etot = -15703.0849 EKtot = 3462.1562 EPtot = -19165.2411
+ BOND = 25.4905 ANGLE = 22.9108 DIHED = 24.4604
+ 1-4 NB = 16.5103 1-4 EEL = -690.5080 VDWAALS = 2815.3721
+ EELEC = -21379.4773 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59683.1910
+ Density = 0.9940
+ DV/DL = -75.7254
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.03 PRESS = 0.0
+ Etot = -15570.7810 EKtot = 3524.4465 EPtot = -19095.2275
+ BOND = 22.4338 ANGLE = 25.2081 DIHED = 21.4764
+ 1-4 NB = 16.5774 1-4 EEL = -693.3459 VDWAALS = 2862.1118
+ EELEC = -21349.6890 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.8770
+ Density = 0.9908
+ DV/DL = -67.9680
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.03 PRESS = 0.0
+ Etot = -15570.7810 EKtot = 3524.4465 EPtot = -19095.2275
+ BOND = 22.4338 ANGLE = 25.2081 DIHED = 21.4764
+ 1-4 NB = 16.5774 1-4 EEL = -693.3459 VDWAALS = 2862.1118
+ EELEC = -21349.6890 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59871.8770
+ Density = 0.9908
+ DV/DL = -67.9680
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.27 PRESS = 0.0
+ Etot = -15554.4976 EKtot = 3527.2824 EPtot = -19081.7801
+ BOND = 21.1238 ANGLE = 24.2972 DIHED = 22.3983
+ 1-4 NB = 15.7896 1-4 EEL = -690.8257 VDWAALS = 2783.5373
+ EELEC = -21258.1007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.5827
+ Density = 0.9879
+ DV/DL = -73.4490
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.79 PRESS = 0.0
+ Etot = 81.7052 EKtot = 45.0187 EPtot = 68.5207
+ BOND = 3.9832 ANGLE = 3.9725 DIHED = 3.8824
+ 1-4 NB = 1.4743 1-4 EEL = 4.4605 VDWAALS = 68.8105
+ EELEC = 108.5526 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 365.4481
+ Density = 0.0060
+ DV/DL = 4.5200
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 297.27 PRESS = 0.0
+ Etot = -15554.4976 EKtot = 3527.2824 EPtot = -19081.7801
+ BOND = 21.1238 ANGLE = 24.2972 DIHED = 22.3983
+ 1-4 NB = 15.7896 1-4 EEL = -690.8257 VDWAALS = 2783.5373
+ EELEC = -21258.1007 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.5827
+ Density = 0.9879
+ DV/DL = -73.4490
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.79 PRESS = 0.0
+ Etot = 81.7052 EKtot = 45.0187 EPtot = 68.5207
+ BOND = 3.9832 ANGLE = 3.9725 DIHED = 3.8824
+ 1-4 NB = 1.4743 1-4 EEL = 4.4605 VDWAALS = 68.8105
+ EELEC = 108.5526 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 365.4481
+ Density = 0.0060
+ DV/DL = 4.5200
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 250000 TIME(PS) = 520.000 TEMP(K) = 3.79 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -72.7137
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -72.7137
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 298.29 PRESS = 0.0
+ Etot = -15541.1025 EKtot = 3539.3652 EPtot = -19080.4678
+ BOND = 20.7944 ANGLE = 25.8049 DIHED = 20.2467
+ 1-4 NB = 14.5554 1-4 EEL = -686.2116 VDWAALS = 2774.8978
+ EELEC = -21250.5555 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.6839
+ Density = 0.9884
+ DV/DL = -78.1791
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 251000 TIME(PS) = 522.000 TEMP(K) = 298.29 PRESS = 0.0
+ Etot = -15541.1025 EKtot = 3539.3652 EPtot = -19080.4678
+ BOND = 20.7944 ANGLE = 25.8049 DIHED = 20.2467
+ 1-4 NB = 14.5554 1-4 EEL = -686.2116 VDWAALS = 2774.8978
+ EELEC = -21250.5555 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60021.6839
+ Density = 0.9884
+ DV/DL = -78.1791
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 300.39 PRESS = 0.0
+ Etot = -15553.9554 EKtot = 3564.3008 EPtot = -19118.2562
+ BOND = 23.4044 ANGLE = 22.0968 DIHED = 20.3132
+ 1-4 NB = 16.5641 1-4 EEL = -697.0695 VDWAALS = 2778.2494
+ EELEC = -21281.8148 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.4349
+ Density = 0.9899
+ DV/DL = -77.2124
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 252000 TIME(PS) = 524.000 TEMP(K) = 300.39 PRESS = 0.0
+ Etot = -15553.9554 EKtot = 3564.3008 EPtot = -19118.2562
+ BOND = 23.4044 ANGLE = 22.0968 DIHED = 20.3132
+ 1-4 NB = 16.5641 1-4 EEL = -697.0695 VDWAALS = 2778.2494
+ EELEC = -21281.8148 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.4349
+ Density = 0.9899
+ DV/DL = -77.2124
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 298.28 PRESS = 0.0
+ Etot = -15511.5595 EKtot = 3539.2246 EPtot = -19050.7841
+ BOND = 25.0040 ANGLE = 25.6637 DIHED = 12.6583
+ 1-4 NB = 15.1463 1-4 EEL = -688.0301 VDWAALS = 2801.0601
+ EELEC = -21242.2865 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59680.4663
+ Density = 0.9940
+ DV/DL = -79.2314
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 253000 TIME(PS) = 526.000 TEMP(K) = 298.28 PRESS = 0.0
+ Etot = -15511.5595 EKtot = 3539.2246 EPtot = -19050.7841
+ BOND = 25.0040 ANGLE = 25.6637 DIHED = 12.6583
+ 1-4 NB = 15.1463 1-4 EEL = -688.0301 VDWAALS = 2801.0601
+ EELEC = -21242.2865 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59680.4663
+ Density = 0.9940
+ DV/DL = -79.2314
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 296.40 PRESS = 0.0
+ Etot = -15515.8137 EKtot = 3516.9702 EPtot = -19032.7840
+ BOND = 29.4808 ANGLE = 28.7584 DIHED = 24.5368
+ 1-4 NB = 13.9998 1-4 EEL = -688.6960 VDWAALS = 2693.2455
+ EELEC = -21134.1094 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59722.6443
+ Density = 0.9933
+ DV/DL = -82.6768
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 254000 TIME(PS) = 528.000 TEMP(K) = 296.40 PRESS = 0.0
+ Etot = -15515.8137 EKtot = 3516.9702 EPtot = -19032.7840
+ BOND = 29.4808 ANGLE = 28.7584 DIHED = 24.5368
+ 1-4 NB = 13.9998 1-4 EEL = -688.6960 VDWAALS = 2693.2455
+ EELEC = -21134.1094 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59722.6443
+ Density = 0.9933
+ DV/DL = -82.6768
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 305.62 PRESS = 0.0
+ Etot = -15497.9544 EKtot = 3626.3188 EPtot = -19124.2733
+ BOND = 20.0906 ANGLE = 27.5603 DIHED = 23.6014
+ 1-4 NB = 15.1316 1-4 EEL = -684.8418 VDWAALS = 2723.4849
+ EELEC = -21249.3003 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60329.6777
+ Density = 0.9833
+ DV/DL = -70.9842
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 255000 TIME(PS) = 530.000 TEMP(K) = 305.62 PRESS = 0.0
+ Etot = -15497.9544 EKtot = 3626.3188 EPtot = -19124.2733
+ BOND = 20.0906 ANGLE = 27.5603 DIHED = 23.6014
+ 1-4 NB = 15.1316 1-4 EEL = -684.8418 VDWAALS = 2723.4849
+ EELEC = -21249.3003 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60329.6777
+ Density = 0.9833
+ DV/DL = -70.9842
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 297.94 PRESS = 0.0
+ Etot = -15478.9083 EKtot = 3535.1982 EPtot = -19014.1065
+ BOND = 13.7378 ANGLE = 24.7410 DIHED = 25.4773
+ 1-4 NB = 13.2213 1-4 EEL = -688.8968 VDWAALS = 2778.0523
+ EELEC = -21180.4393 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.5128
+ Density = 0.9888
+ DV/DL = -83.0318
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 256000 TIME(PS) = 532.000 TEMP(K) = 297.94 PRESS = 0.0
+ Etot = -15478.9083 EKtot = 3535.1982 EPtot = -19014.1065
+ BOND = 13.7378 ANGLE = 24.7410 DIHED = 25.4773
+ 1-4 NB = 13.2213 1-4 EEL = -688.8968 VDWAALS = 2778.0523
+ EELEC = -21180.4393 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.5128
+ Density = 0.9888
+ DV/DL = -83.0318
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 297.01 PRESS = 0.0
+ Etot = -15579.6566 EKtot = 3524.1719 EPtot = -19103.8285
+ BOND = 32.1255 ANGLE = 18.0810 DIHED = 31.7180
+ 1-4 NB = 15.4981 1-4 EEL = -697.2849 VDWAALS = 2816.3869
+ EELEC = -21320.3530 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60380.9078
+ Density = 0.9825
+ DV/DL = -71.5134
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 257000 TIME(PS) = 534.000 TEMP(K) = 297.01 PRESS = 0.0
+ Etot = -15579.6566 EKtot = 3524.1719 EPtot = -19103.8285
+ BOND = 32.1255 ANGLE = 18.0810 DIHED = 31.7180
+ 1-4 NB = 15.4981 1-4 EEL = -697.2849 VDWAALS = 2816.3869
+ EELEC = -21320.3530 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60380.9078
+ Density = 0.9825
+ DV/DL = -71.5134
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 298.99 PRESS = 0.0
+ Etot = -15574.9720 EKtot = 3547.6675 EPtot = -19122.6394
+ BOND = 18.5309 ANGLE = 26.6081 DIHED = 24.8004
+ 1-4 NB = 15.0839 1-4 EEL = -688.4157 VDWAALS = 2808.9955
+ EELEC = -21328.2426 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.9802
+ Density = 0.9844
+ DV/DL = -74.7555
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 258000 TIME(PS) = 536.000 TEMP(K) = 298.99 PRESS = 0.0
+ Etot = -15574.9720 EKtot = 3547.6675 EPtot = -19122.6394
+ BOND = 18.5309 ANGLE = 26.6081 DIHED = 24.8004
+ 1-4 NB = 15.0839 1-4 EEL = -688.4157 VDWAALS = 2808.9955
+ EELEC = -21328.2426 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60260.9802
+ Density = 0.9844
+ DV/DL = -74.7555
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 295.17 PRESS = 0.0
+ Etot = -15579.0186 EKtot = 3502.3098 EPtot = -19081.3284
+ BOND = 26.9986 ANGLE = 22.0829 DIHED = 24.1878
+ 1-4 NB = 13.7908 1-4 EEL = -695.6971 VDWAALS = 2765.0289
+ EELEC = -21237.7203 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.7673
+ Density = 0.9817
+ DV/DL = -72.1071
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 259000 TIME(PS) = 538.000 TEMP(K) = 295.17 PRESS = 0.0
+ Etot = -15579.0186 EKtot = 3502.3098 EPtot = -19081.3284
+ BOND = 26.9986 ANGLE = 22.0829 DIHED = 24.1878
+ 1-4 NB = 13.7908 1-4 EEL = -695.6971 VDWAALS = 2765.0289
+ EELEC = -21237.7203 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60426.7673
+ Density = 0.9817
+ DV/DL = -72.1071
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 298.54 PRESS = 0.0
+ Etot = -15547.4420 EKtot = 3542.3472 EPtot = -19089.7891
+ BOND = 13.0107 ANGLE = 20.9616 DIHED = 25.2107
+ 1-4 NB = 16.3377 1-4 EEL = -691.1389 VDWAALS = 2751.8450
+ EELEC = -21226.0158 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60377.0552
+ Density = 0.9825
+ DV/DL = -65.6497
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 260000 TIME(PS) = 540.000 TEMP(K) = 298.54 PRESS = 0.0
+ Etot = -15547.4420 EKtot = 3542.3472 EPtot = -19089.7891
+ BOND = 13.0107 ANGLE = 20.9616 DIHED = 25.2107
+ 1-4 NB = 16.3377 1-4 EEL = -691.1389 VDWAALS = 2751.8450
+ EELEC = -21226.0158 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60377.0552
+ Density = 0.9825
+ DV/DL = -65.6497
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 302.46 PRESS = 0.0
+ Etot = -15512.9046 EKtot = 3588.8521 EPtot = -19101.7566
+ BOND = 20.8637 ANGLE = 17.8090 DIHED = 27.1573
+ 1-4 NB = 12.6803 1-4 EEL = -685.8495 VDWAALS = 2768.8070
+ EELEC = -21263.2244 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60254.3879
+ Density = 0.9845
+ DV/DL = -81.2979
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 261000 TIME(PS) = 542.000 TEMP(K) = 302.46 PRESS = 0.0
+ Etot = -15512.9046 EKtot = 3588.8521 EPtot = -19101.7566
+ BOND = 20.8637 ANGLE = 17.8090 DIHED = 27.1573
+ 1-4 NB = 12.6803 1-4 EEL = -685.8495 VDWAALS = 2768.8070
+ EELEC = -21263.2244 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60254.3879
+ Density = 0.9845
+ DV/DL = -81.2979
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 293.57 PRESS = 0.0
+ Etot = -15447.5989 EKtot = 3483.4133 EPtot = -18931.0122
+ BOND = 18.8398 ANGLE = 16.7397 DIHED = 25.8916
+ 1-4 NB = 16.3452 1-4 EEL = -696.3958 VDWAALS = 2804.7649
+ EELEC = -21117.1976 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60516.6649
+ Density = 0.9803
+ DV/DL = -74.8816
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 262000 TIME(PS) = 544.000 TEMP(K) = 293.57 PRESS = 0.0
+ Etot = -15447.5989 EKtot = 3483.4133 EPtot = -18931.0122
+ BOND = 18.8398 ANGLE = 16.7397 DIHED = 25.8916
+ 1-4 NB = 16.3452 1-4 EEL = -696.3958 VDWAALS = 2804.7649
+ EELEC = -21117.1976 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60516.6649
+ Density = 0.9803
+ DV/DL = -74.8816
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 295.45 PRESS = 0.0
+ Etot = -15527.8373 EKtot = 3505.6299 EPtot = -19033.4672
+ BOND = 21.7060 ANGLE = 19.8406 DIHED = 18.5101
+ 1-4 NB = 16.8060 1-4 EEL = -695.2398 VDWAALS = 2724.5479
+ EELEC = -21139.6380 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60809.3164
+ Density = 0.9756
+ DV/DL = -79.0954
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 263000 TIME(PS) = 546.000 TEMP(K) = 295.45 PRESS = 0.0
+ Etot = -15527.8373 EKtot = 3505.6299 EPtot = -19033.4672
+ BOND = 21.7060 ANGLE = 19.8406 DIHED = 18.5101
+ 1-4 NB = 16.8060 1-4 EEL = -695.2398 VDWAALS = 2724.5479
+ EELEC = -21139.6380 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60809.3164
+ Density = 0.9756
+ DV/DL = -79.0954
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 294.38 PRESS = 0.0
+ Etot = -15603.4347 EKtot = 3493.0186 EPtot = -19096.4533
+ BOND = 17.2005 ANGLE = 18.0473 DIHED = 21.9171
+ 1-4 NB = 17.7923 1-4 EEL = -695.1783 VDWAALS = 2757.2339
+ EELEC = -21233.4660 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60533.8573
+ Density = 0.9800
+ DV/DL = -72.1318
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 264000 TIME(PS) = 548.000 TEMP(K) = 294.38 PRESS = 0.0
+ Etot = -15603.4347 EKtot = 3493.0186 EPtot = -19096.4533
+ BOND = 17.2005 ANGLE = 18.0473 DIHED = 21.9171
+ 1-4 NB = 17.7923 1-4 EEL = -695.1783 VDWAALS = 2757.2339
+ EELEC = -21233.4660 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60533.8573
+ Density = 0.9800
+ DV/DL = -72.1318
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 295.23 PRESS = 0.0
+ Etot = -15588.2225 EKtot = 3503.0513 EPtot = -19091.2738
+ BOND = 16.4864 ANGLE = 20.9020 DIHED = 24.1994
+ 1-4 NB = 17.0245 1-4 EEL = -696.2637 VDWAALS = 2808.8746
+ EELEC = -21282.4968 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60412.3024
+ Density = 0.9820
+ DV/DL = -71.5497
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 265000 TIME(PS) = 550.000 TEMP(K) = 295.23 PRESS = 0.0
+ Etot = -15588.2225 EKtot = 3503.0513 EPtot = -19091.2738
+ BOND = 16.4864 ANGLE = 20.9020 DIHED = 24.1994
+ 1-4 NB = 17.0245 1-4 EEL = -696.2637 VDWAALS = 2808.8746
+ EELEC = -21282.4968 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60412.3024
+ Density = 0.9820
+ DV/DL = -71.5497
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 301.65 PRESS = 0.0
+ Etot = -15390.8811 EKtot = 3579.1973 EPtot = -18970.0784
+ BOND = 23.9324 ANGLE = 19.1911 DIHED = 15.8773
+ 1-4 NB = 16.1342 1-4 EEL = -689.4318 VDWAALS = 2763.0420
+ EELEC = -21118.8237 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60739.7147
+ Density = 0.9767
+ DV/DL = -73.4854
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 266000 TIME(PS) = 552.000 TEMP(K) = 301.65 PRESS = 0.0
+ Etot = -15390.8811 EKtot = 3579.1973 EPtot = -18970.0784
+ BOND = 23.9324 ANGLE = 19.1911 DIHED = 15.8773
+ 1-4 NB = 16.1342 1-4 EEL = -689.4318 VDWAALS = 2763.0420
+ EELEC = -21118.8237 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60739.7147
+ Density = 0.9767
+ DV/DL = -73.4854
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 296.57 PRESS = 0.0
+ Etot = -15575.2418 EKtot = 3519.0059 EPtot = -19094.2477
+ BOND = 25.3510 ANGLE = 19.8867 DIHED = 20.5508
+ 1-4 NB = 15.9404 1-4 EEL = -695.7582 VDWAALS = 2901.1316
+ EELEC = -21381.3499 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60071.5492
+ Density = 0.9875
+ DV/DL = -82.5003
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 267000 TIME(PS) = 554.000 TEMP(K) = 296.57 PRESS = 0.0
+ Etot = -15575.2418 EKtot = 3519.0059 EPtot = -19094.2477
+ BOND = 25.3510 ANGLE = 19.8867 DIHED = 20.5508
+ 1-4 NB = 15.9404 1-4 EEL = -695.7582 VDWAALS = 2901.1316
+ EELEC = -21381.3499 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60071.5492
+ Density = 0.9875
+ DV/DL = -82.5003
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 294.04 PRESS = 0.0
+ Etot = -15596.0819 EKtot = 3488.9006 EPtot = -19084.9825
+ BOND = 18.4474 ANGLE = 24.0705 DIHED = 31.9184
+ 1-4 NB = 13.4423 1-4 EEL = -687.1405 VDWAALS = 2861.0151
+ EELEC = -21346.7358 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60346.7497
+ Density = 0.9830
+ DV/DL = -65.9324
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 268000 TIME(PS) = 556.000 TEMP(K) = 294.04 PRESS = 0.0
+ Etot = -15596.0819 EKtot = 3488.9006 EPtot = -19084.9825
+ BOND = 18.4474 ANGLE = 24.0705 DIHED = 31.9184
+ 1-4 NB = 13.4423 1-4 EEL = -687.1405 VDWAALS = 2861.0151
+ EELEC = -21346.7358 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60346.7497
+ Density = 0.9830
+ DV/DL = -65.9324
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 301.10 PRESS = 0.0
+ Etot = -15413.4119 EKtot = 3572.7302 EPtot = -18986.1422
+ BOND = 20.2782 ANGLE = 27.8383 DIHED = 24.3157
+ 1-4 NB = 15.3925 1-4 EEL = -693.2810 VDWAALS = 2666.2319
+ EELEC = -21046.9177 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.3478
+ Density = 0.9851
+ DV/DL = -74.4656
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 269000 TIME(PS) = 558.000 TEMP(K) = 301.10 PRESS = 0.0
+ Etot = -15413.4119 EKtot = 3572.7302 EPtot = -18986.1422
+ BOND = 20.2782 ANGLE = 27.8383 DIHED = 24.3157
+ 1-4 NB = 15.3925 1-4 EEL = -693.2810 VDWAALS = 2666.2319
+ EELEC = -21046.9177 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.3478
+ Density = 0.9851
+ DV/DL = -74.4656
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 296.98 PRESS = 0.0
+ Etot = -15548.5960 EKtot = 3523.8342 EPtot = -19072.4302
+ BOND = 17.2417 ANGLE = 26.6682 DIHED = 19.5695
+ 1-4 NB = 13.4046 1-4 EEL = -690.8044 VDWAALS = 2724.6581
+ EELEC = -21183.1678 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60423.5223
+ Density = 0.9818
+ DV/DL = -74.5062
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 270000 TIME(PS) = 560.000 TEMP(K) = 296.98 PRESS = 0.0
+ Etot = -15548.5960 EKtot = 3523.8342 EPtot = -19072.4302
+ BOND = 17.2417 ANGLE = 26.6682 DIHED = 19.5695
+ 1-4 NB = 13.4046 1-4 EEL = -690.8044 VDWAALS = 2724.6581
+ EELEC = -21183.1678 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60423.5223
+ Density = 0.9818
+ DV/DL = -74.5062
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 298.47 PRESS = 0.0
+ Etot = -15666.8678 EKtot = 3541.4478 EPtot = -19208.3155
+ BOND = 27.1939 ANGLE = 24.6904 DIHED = 18.8153
+ 1-4 NB = 17.1430 1-4 EEL = -690.7362 VDWAALS = 2761.9646
+ EELEC = -21367.3864 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.7289
+ Density = 0.9881
+ DV/DL = -66.5153
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 271000 TIME(PS) = 562.000 TEMP(K) = 298.47 PRESS = 0.0
+ Etot = -15666.8678 EKtot = 3541.4478 EPtot = -19208.3155
+ BOND = 27.1939 ANGLE = 24.6904 DIHED = 18.8153
+ 1-4 NB = 17.1430 1-4 EEL = -690.7362 VDWAALS = 2761.9646
+ EELEC = -21367.3864 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.7289
+ Density = 0.9881
+ DV/DL = -66.5153
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 295.86 PRESS = 0.0
+ Etot = -15592.1311 EKtot = 3510.5127 EPtot = -19102.6438
+ BOND = 28.1575 ANGLE = 25.1640 DIHED = 21.9691
+ 1-4 NB = 13.0119 1-4 EEL = -688.6002 VDWAALS = 2786.9141
+ EELEC = -21289.2601 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59844.2448
+ Density = 0.9913
+ DV/DL = -71.7831
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 272000 TIME(PS) = 564.000 TEMP(K) = 295.86 PRESS = 0.0
+ Etot = -15592.1311 EKtot = 3510.5127 EPtot = -19102.6438
+ BOND = 28.1575 ANGLE = 25.1640 DIHED = 21.9691
+ 1-4 NB = 13.0119 1-4 EEL = -688.6002 VDWAALS = 2786.9141
+ EELEC = -21289.2601 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59844.2448
+ Density = 0.9913
+ DV/DL = -71.7831
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 301.77 PRESS = 0.0
+ Etot = -15545.6993 EKtot = 3580.6680 EPtot = -19126.3673
+ BOND = 24.2185 ANGLE = 22.6705 DIHED = 21.0165
+ 1-4 NB = 18.1798 1-4 EEL = -694.4642 VDWAALS = 2762.5746
+ EELEC = -21280.5629 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59188.8548
+ Density = 1.0023
+ DV/DL = -75.8593
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 273000 TIME(PS) = 566.000 TEMP(K) = 301.77 PRESS = 0.0
+ Etot = -15545.6993 EKtot = 3580.6680 EPtot = -19126.3673
+ BOND = 24.2185 ANGLE = 22.6705 DIHED = 21.0165
+ 1-4 NB = 18.1798 1-4 EEL = -694.4642 VDWAALS = 2762.5746
+ EELEC = -21280.5629 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59188.8548
+ Density = 1.0023
+ DV/DL = -75.8593
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 293.63 PRESS = 0.0
+ Etot = -15632.8112 EKtot = 3484.0449 EPtot = -19116.8561
+ BOND = 29.1436 ANGLE = 29.2279 DIHED = 25.0496
+ 1-4 NB = 20.5350 1-4 EEL = -696.1674 VDWAALS = 2860.8547
+ EELEC = -21385.4997 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.2758
+ Density = 0.9932
+ DV/DL = -64.8908
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 274000 TIME(PS) = 568.000 TEMP(K) = 293.63 PRESS = 0.0
+ Etot = -15632.8112 EKtot = 3484.0449 EPtot = -19116.8561
+ BOND = 29.1436 ANGLE = 29.2279 DIHED = 25.0496
+ 1-4 NB = 20.5350 1-4 EEL = -696.1674 VDWAALS = 2860.8547
+ EELEC = -21385.4997 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59728.2758
+ Density = 0.9932
+ DV/DL = -64.8908
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 299.33 PRESS = 0.0
+ Etot = -15525.6455 EKtot = 3551.7114 EPtot = -19077.3569
+ BOND = 25.5421 ANGLE = 25.0617 DIHED = 21.2632
+ 1-4 NB = 16.1486 1-4 EEL = -687.8786 VDWAALS = 2770.6977
+ EELEC = -21248.1917 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59600.1632
+ Density = 0.9954
+ DV/DL = -78.6735
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 275000 TIME(PS) = 570.000 TEMP(K) = 299.33 PRESS = 0.0
+ Etot = -15525.6455 EKtot = 3551.7114 EPtot = -19077.3569
+ BOND = 25.5421 ANGLE = 25.0617 DIHED = 21.2632
+ 1-4 NB = 16.1486 1-4 EEL = -687.8786 VDWAALS = 2770.6977
+ EELEC = -21248.1917 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59600.1632
+ Density = 0.9954
+ DV/DL = -78.6735
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 294.02 PRESS = 0.0
+ Etot = -15573.1941 EKtot = 3488.6951 EPtot = -19061.8891
+ BOND = 22.2452 ANGLE = 16.9197 DIHED = 17.9308
+ 1-4 NB = 19.4568 1-4 EEL = -692.4485 VDWAALS = 2898.5151
+ EELEC = -21344.5083 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.5191
+ Density = 0.9910
+ DV/DL = -74.4621
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 276000 TIME(PS) = 572.000 TEMP(K) = 294.02 PRESS = 0.0
+ Etot = -15573.1941 EKtot = 3488.6951 EPtot = -19061.8891
+ BOND = 22.2452 ANGLE = 16.9197 DIHED = 17.9308
+ 1-4 NB = 19.4568 1-4 EEL = -692.4485 VDWAALS = 2898.5151
+ EELEC = -21344.5083 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59859.5191
+ Density = 0.9910
+ DV/DL = -74.4621
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 301.93 PRESS = 0.0
+ Etot = -15489.2649 EKtot = 3582.5198 EPtot = -19071.7847
+ BOND = 19.8808 ANGLE = 19.0036 DIHED = 26.7313
+ 1-4 NB = 14.4350 1-4 EEL = -693.7995 VDWAALS = 2885.5488
+ EELEC = -21343.5846 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.5639
+ Density = 0.9816
+ DV/DL = -82.1139
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 277000 TIME(PS) = 574.000 TEMP(K) = 301.93 PRESS = 0.0
+ Etot = -15489.2649 EKtot = 3582.5198 EPtot = -19071.7847
+ BOND = 19.8808 ANGLE = 19.0036 DIHED = 26.7313
+ 1-4 NB = 14.4350 1-4 EEL = -693.7995 VDWAALS = 2885.5488
+ EELEC = -21343.5846 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60436.5639
+ Density = 0.9816
+ DV/DL = -82.1139
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 299.56 PRESS = 0.0
+ Etot = -15586.6380 EKtot = 3554.4326 EPtot = -19141.0707
+ BOND = 13.9237 ANGLE = 22.5661 DIHED = 27.8404
+ 1-4 NB = 14.2472 1-4 EEL = -687.1576 VDWAALS = 2840.2751
+ EELEC = -21372.7655 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.4640
+ Density = 0.9821
+ DV/DL = -70.4065
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 278000 TIME(PS) = 576.000 TEMP(K) = 299.56 PRESS = 0.0
+ Etot = -15586.6380 EKtot = 3554.4326 EPtot = -19141.0707
+ BOND = 13.9237 ANGLE = 22.5661 DIHED = 27.8404
+ 1-4 NB = 14.2472 1-4 EEL = -687.1576 VDWAALS = 2840.2751
+ EELEC = -21372.7655 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60407.4640
+ Density = 0.9821
+ DV/DL = -70.4065
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 298.57 PRESS = 0.0
+ Etot = -15580.2249 EKtot = 3542.7166 EPtot = -19122.9414
+ BOND = 16.4602 ANGLE = 17.1793 DIHED = 25.3384
+ 1-4 NB = 16.1166 1-4 EEL = -691.1268 VDWAALS = 2796.4588
+ EELEC = -21303.3679 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60738.2230
+ Density = 0.9767
+ DV/DL = -78.1226
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 279000 TIME(PS) = 578.000 TEMP(K) = 298.57 PRESS = 0.0
+ Etot = -15580.2249 EKtot = 3542.7166 EPtot = -19122.9414
+ BOND = 16.4602 ANGLE = 17.1793 DIHED = 25.3384
+ 1-4 NB = 16.1166 1-4 EEL = -691.1268 VDWAALS = 2796.4588
+ EELEC = -21303.3679 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60738.2230
+ Density = 0.9767
+ DV/DL = -78.1226
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 289.51 PRESS = 0.0
+ Etot = -15626.8058 EKtot = 3435.1582 EPtot = -19061.9640
+ BOND = 28.3402 ANGLE = 16.3880 DIHED = 20.6998
+ 1-4 NB = 12.8296 1-4 EEL = -685.8438 VDWAALS = 2717.6838
+ EELEC = -21172.0616 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60559.3316
+ Density = 0.9796
+ DV/DL = -72.3460
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 280000 TIME(PS) = 580.000 TEMP(K) = 289.51 PRESS = 0.0
+ Etot = -15626.8058 EKtot = 3435.1582 EPtot = -19061.9640
+ BOND = 28.3402 ANGLE = 16.3880 DIHED = 20.6998
+ 1-4 NB = 12.8296 1-4 EEL = -685.8438 VDWAALS = 2717.6838
+ EELEC = -21172.0616 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60559.3316
+ Density = 0.9796
+ DV/DL = -72.3460
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 297.78 PRESS = 0.0
+ Etot = -15563.4369 EKtot = 3533.3367 EPtot = -19096.7736
+ BOND = 17.3613 ANGLE = 20.0222 DIHED = 23.8858
+ 1-4 NB = 16.5152 1-4 EEL = -691.9524 VDWAALS = 2715.7067
+ EELEC = -21198.3124 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60463.5026
+ Density = 0.9811
+ DV/DL = -79.7080
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 281000 TIME(PS) = 582.000 TEMP(K) = 297.78 PRESS = 0.0
+ Etot = -15563.4369 EKtot = 3533.3367 EPtot = -19096.7736
+ BOND = 17.3613 ANGLE = 20.0222 DIHED = 23.8858
+ 1-4 NB = 16.5152 1-4 EEL = -691.9524 VDWAALS = 2715.7067
+ EELEC = -21198.3124 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60463.5026
+ Density = 0.9811
+ DV/DL = -79.7080
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 290.60 PRESS = 0.0
+ Etot = -15570.7749 EKtot = 3448.0737 EPtot = -19018.8487
+ BOND = 18.2395 ANGLE = 30.6729 DIHED = 22.3860
+ 1-4 NB = 13.9999 1-4 EEL = -693.4139 VDWAALS = 2870.7655
+ EELEC = -21281.4986 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.1916
+ Density = 0.9856
+ DV/DL = -68.9784
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 282000 TIME(PS) = 584.000 TEMP(K) = 290.60 PRESS = 0.0
+ Etot = -15570.7749 EKtot = 3448.0737 EPtot = -19018.8487
+ BOND = 18.2395 ANGLE = 30.6729 DIHED = 22.3860
+ 1-4 NB = 13.9999 1-4 EEL = -693.4139 VDWAALS = 2870.7655
+ EELEC = -21281.4986 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60188.1916
+ Density = 0.9856
+ DV/DL = -68.9784
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 299.23 PRESS = 0.0
+ Etot = -15389.3714 EKtot = 3550.4814 EPtot = -18939.8529
+ BOND = 30.4492 ANGLE = 23.4481 DIHED = 26.3124
+ 1-4 NB = 15.3921 1-4 EEL = -698.1317 VDWAALS = 2656.2665
+ EELEC = -20993.5895 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60488.9306
+ Density = 0.9807
+ DV/DL = -62.7562
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 283000 TIME(PS) = 586.000 TEMP(K) = 299.23 PRESS = 0.0
+ Etot = -15389.3714 EKtot = 3550.4814 EPtot = -18939.8529
+ BOND = 30.4492 ANGLE = 23.4481 DIHED = 26.3124
+ 1-4 NB = 15.3921 1-4 EEL = -698.1317 VDWAALS = 2656.2665
+ EELEC = -20993.5895 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60488.9306
+ Density = 0.9807
+ DV/DL = -62.7562
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 300.56 PRESS = 0.0
+ Etot = -15510.8829 EKtot = 3566.2917 EPtot = -19077.1747
+ BOND = 20.7797 ANGLE = 21.1924 DIHED = 22.1814
+ 1-4 NB = 15.0497 1-4 EEL = -690.7035 VDWAALS = 2823.8232
+ EELEC = -21289.4976 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.2126
+ Density = 0.9839
+ DV/DL = -77.6555
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 284000 TIME(PS) = 588.000 TEMP(K) = 300.56 PRESS = 0.0
+ Etot = -15510.8829 EKtot = 3566.2917 EPtot = -19077.1747
+ BOND = 20.7797 ANGLE = 21.1924 DIHED = 22.1814
+ 1-4 NB = 15.0497 1-4 EEL = -690.7035 VDWAALS = 2823.8232
+ EELEC = -21289.4976 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60291.2126
+ Density = 0.9839
+ DV/DL = -77.6555
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 294.13 PRESS = 0.0
+ Etot = -15405.0081 EKtot = 3490.0459 EPtot = -18895.0540
+ BOND = 20.8202 ANGLE = 27.2721 DIHED = 15.0678
+ 1-4 NB = 16.5981 1-4 EEL = -689.2734 VDWAALS = 2768.2566
+ EELEC = -21053.7953 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.9974
+ Density = 0.9862
+ DV/DL = -67.1531
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 285000 TIME(PS) = 590.000 TEMP(K) = 294.13 PRESS = 0.0
+ Etot = -15405.0081 EKtot = 3490.0459 EPtot = -18895.0540
+ BOND = 20.8202 ANGLE = 27.2721 DIHED = 15.0678
+ 1-4 NB = 16.5981 1-4 EEL = -689.2734 VDWAALS = 2768.2566
+ EELEC = -21053.7953 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60154.9974
+ Density = 0.9862
+ DV/DL = -67.1531
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 299.24 PRESS = 0.0
+ Etot = -15544.0456 EKtot = 3550.6504 EPtot = -19094.6959
+ BOND = 24.7434 ANGLE = 28.7706 DIHED = 17.1708
+ 1-4 NB = 15.0057 1-4 EEL = -695.2327 VDWAALS = 2838.6687
+ EELEC = -21323.8224 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.6176
+ Density = 0.9898
+ DV/DL = -70.7240
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 286000 TIME(PS) = 592.000 TEMP(K) = 299.24 PRESS = 0.0
+ Etot = -15544.0456 EKtot = 3550.6504 EPtot = -19094.6959
+ BOND = 24.7434 ANGLE = 28.7706 DIHED = 17.1708
+ 1-4 NB = 15.0057 1-4 EEL = -695.2327 VDWAALS = 2838.6687
+ EELEC = -21323.8224 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59935.6176
+ Density = 0.9898
+ DV/DL = -70.7240
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 298.87 PRESS = 0.0
+ Etot = -15626.7065 EKtot = 3546.2783 EPtot = -19172.9848
+ BOND = 24.0692 ANGLE = 19.9651 DIHED = 16.4732
+ 1-4 NB = 13.5051 1-4 EEL = -687.5612 VDWAALS = 2933.4273
+ EELEC = -21492.8634 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.4884
+ Density = 0.9873
+ DV/DL = -78.0915
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 287000 TIME(PS) = 594.000 TEMP(K) = 298.87 PRESS = 0.0
+ Etot = -15626.7065 EKtot = 3546.2783 EPtot = -19172.9848
+ BOND = 24.0692 ANGLE = 19.9651 DIHED = 16.4732
+ 1-4 NB = 13.5051 1-4 EEL = -687.5612 VDWAALS = 2933.4273
+ EELEC = -21492.8634 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.4884
+ Density = 0.9873
+ DV/DL = -78.0915
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 297.21 PRESS = 0.0
+ Etot = -15512.5656 EKtot = 3526.5483 EPtot = -19039.1140
+ BOND = 23.8376 ANGLE = 21.4075 DIHED = 20.9018
+ 1-4 NB = 16.2382 1-4 EEL = -691.3361 VDWAALS = 2827.2273
+ EELEC = -21257.3904 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.2116
+ Density = 0.9807
+ DV/DL = -77.5662
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 288000 TIME(PS) = 596.000 TEMP(K) = 297.21 PRESS = 0.0
+ Etot = -15512.5656 EKtot = 3526.5483 EPtot = -19039.1140
+ BOND = 23.8376 ANGLE = 21.4075 DIHED = 20.9018
+ 1-4 NB = 16.2382 1-4 EEL = -691.3361 VDWAALS = 2827.2273
+ EELEC = -21257.3904 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60489.2116
+ Density = 0.9807
+ DV/DL = -77.5662
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 291.85 PRESS = 0.0
+ Etot = -15595.7059 EKtot = 3462.8940 EPtot = -19058.5999
+ BOND = 16.5886 ANGLE = 21.8394 DIHED = 18.3317
+ 1-4 NB = 15.5474 1-4 EEL = -687.3925 VDWAALS = 2749.4304
+ EELEC = -21192.9449 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60886.6624
+ Density = 0.9743
+ DV/DL = -75.8148
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 289000 TIME(PS) = 598.000 TEMP(K) = 291.85 PRESS = 0.0
+ Etot = -15595.7059 EKtot = 3462.8940 EPtot = -19058.5999
+ BOND = 16.5886 ANGLE = 21.8394 DIHED = 18.3317
+ 1-4 NB = 15.5474 1-4 EEL = -687.3925 VDWAALS = 2749.4304
+ EELEC = -21192.9449 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60886.6624
+ Density = 0.9743
+ DV/DL = -75.8148
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 297.78 PRESS = 0.0
+ Etot = -15538.9453 EKtot = 3533.3667 EPtot = -19072.3120
+ BOND = 20.5419 ANGLE = 20.8974 DIHED = 24.2249
+ 1-4 NB = 15.3574 1-4 EEL = -694.2363 VDWAALS = 2698.8172
+ EELEC = -21157.9145 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60773.0167
+ Density = 0.9761
+ DV/DL = -79.8373
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 290000 TIME(PS) = 600.000 TEMP(K) = 297.78 PRESS = 0.0
+ Etot = -15538.9453 EKtot = 3533.3667 EPtot = -19072.3120
+ BOND = 20.5419 ANGLE = 20.8974 DIHED = 24.2249
+ 1-4 NB = 15.3574 1-4 EEL = -694.2363 VDWAALS = 2698.8172
+ EELEC = -21157.9145 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60773.0167
+ Density = 0.9761
+ DV/DL = -79.8373
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 295.66 PRESS = 0.0
+ Etot = -15549.6672 EKtot = 3508.1465 EPtot = -19057.8136
+ BOND = 25.7803 ANGLE = 15.9099 DIHED = 20.7678
+ 1-4 NB = 15.3342 1-4 EEL = -693.3235 VDWAALS = 2839.8893
+ EELEC = -21282.1715 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60767.0418
+ Density = 0.9762
+ DV/DL = -75.6432
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 291000 TIME(PS) = 602.000 TEMP(K) = 295.66 PRESS = 0.0
+ Etot = -15549.6672 EKtot = 3508.1465 EPtot = -19057.8136
+ BOND = 25.7803 ANGLE = 15.9099 DIHED = 20.7678
+ 1-4 NB = 15.3342 1-4 EEL = -693.3235 VDWAALS = 2839.8893
+ EELEC = -21282.1715 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60767.0418
+ Density = 0.9762
+ DV/DL = -75.6432
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 291.86 PRESS = 0.0
+ Etot = -15694.0252 EKtot = 3463.1165 EPtot = -19157.1417
+ BOND = 27.3125 ANGLE = 20.5875 DIHED = 24.4398
+ 1-4 NB = 15.7010 1-4 EEL = -688.1741 VDWAALS = 2746.9366
+ EELEC = -21303.9450 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.7615
+ Density = 0.9902
+ DV/DL = -73.8273
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 292000 TIME(PS) = 604.000 TEMP(K) = 291.86 PRESS = 0.0
+ Etot = -15694.0252 EKtot = 3463.1165 EPtot = -19157.1417
+ BOND = 27.3125 ANGLE = 20.5875 DIHED = 24.4398
+ 1-4 NB = 15.7010 1-4 EEL = -688.1741 VDWAALS = 2746.9366
+ EELEC = -21303.9450 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59907.7615
+ Density = 0.9902
+ DV/DL = -73.8273
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 298.77 PRESS = 0.0
+ Etot = -15539.7143 EKtot = 3545.0801 EPtot = -19084.7944
+ BOND = 29.0061 ANGLE = 28.4910 DIHED = 29.4220
+ 1-4 NB = 14.5534 1-4 EEL = -682.5617 VDWAALS = 2849.7867
+ EELEC = -21353.4920 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59749.7818
+ Density = 0.9929
+ DV/DL = -70.4934
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 293000 TIME(PS) = 606.000 TEMP(K) = 298.77 PRESS = 0.0
+ Etot = -15539.7148 EKtot = 3545.0796 EPtot = -19084.7944
+ BOND = 29.0061 ANGLE = 28.4910 DIHED = 29.4220
+ 1-4 NB = 14.5534 1-4 EEL = -682.5617 VDWAALS = 2849.7867
+ EELEC = -21353.4920 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59749.7818
+ Density = 0.9929
+ DV/DL = -70.4934
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 296.91 PRESS = 0.0
+ Etot = -15539.4525 EKtot = 3522.9841 EPtot = -19062.4366
+ BOND = 26.5405 ANGLE = 23.5120 DIHED = 25.5312
+ 1-4 NB = 16.9694 1-4 EEL = -696.0444 VDWAALS = 2727.3871
+ EELEC = -21186.3325 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60094.8164
+ Density = 0.9872
+ DV/DL = -70.9437
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 294000 TIME(PS) = 608.000 TEMP(K) = 296.91 PRESS = 0.0
+ Etot = -15539.4525 EKtot = 3522.9841 EPtot = -19062.4366
+ BOND = 26.5405 ANGLE = 23.5120 DIHED = 25.5312
+ 1-4 NB = 16.9694 1-4 EEL = -696.0444 VDWAALS = 2727.3871
+ EELEC = -21186.3325 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60094.8164
+ Density = 0.9872
+ DV/DL = -70.9437
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 293.09 PRESS = 0.0
+ Etot = -15608.2526 EKtot = 3477.6709 EPtot = -19085.9235
+ BOND = 23.0159 ANGLE = 27.1944 DIHED = 22.3158
+ 1-4 NB = 16.3896 1-4 EEL = -694.8522 VDWAALS = 2694.8007
+ EELEC = -21174.7877 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.1286
+ Density = 0.9852
+ DV/DL = -74.4437
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 295000 TIME(PS) = 610.000 TEMP(K) = 293.09 PRESS = 0.0
+ Etot = -15608.2526 EKtot = 3477.6709 EPtot = -19085.9235
+ BOND = 23.0159 ANGLE = 27.1944 DIHED = 22.3158
+ 1-4 NB = 16.3896 1-4 EEL = -694.8522 VDWAALS = 2694.8007
+ EELEC = -21174.7877 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60217.1286
+ Density = 0.9852
+ DV/DL = -74.4437
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 300.41 PRESS = 0.0
+ Etot = -15493.5783 EKtot = 3564.4792 EPtot = -19058.0576
+ BOND = 18.1268 ANGLE = 21.6404 DIHED = 26.1794
+ 1-4 NB = 16.2517 1-4 EEL = -687.6892 VDWAALS = 2713.4096
+ EELEC = -21165.9763 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60101.2474
+ Density = 0.9871
+ DV/DL = -74.5887
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 296000 TIME(PS) = 612.000 TEMP(K) = 300.41 PRESS = 0.0
+ Etot = -15493.5783 EKtot = 3564.4792 EPtot = -19058.0576
+ BOND = 18.1268 ANGLE = 21.6404 DIHED = 26.1794
+ 1-4 NB = 16.2517 1-4 EEL = -687.6892 VDWAALS = 2713.4096
+ EELEC = -21165.9763 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60101.2474
+ Density = 0.9871
+ DV/DL = -74.5887
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 298.41 PRESS = 0.0
+ Etot = -15396.4445 EKtot = 3540.8059 EPtot = -18937.2504
+ BOND = 21.7569 ANGLE = 28.2793 DIHED = 28.5821
+ 1-4 NB = 15.8592 1-4 EEL = -691.4760 VDWAALS = 2743.1798
+ EELEC = -21083.4317 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59851.0348
+ Density = 0.9912
+ DV/DL = -81.0330
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 297000 TIME(PS) = 614.000 TEMP(K) = 298.41 PRESS = 0.0
+ Etot = -15396.4445 EKtot = 3540.8059 EPtot = -18937.2504
+ BOND = 21.7569 ANGLE = 28.2793 DIHED = 28.5821
+ 1-4 NB = 15.8592 1-4 EEL = -691.4760 VDWAALS = 2743.1798
+ EELEC = -21083.4317 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59851.0348
+ Density = 0.9912
+ DV/DL = -81.0330
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 294.02 PRESS = 0.0
+ Etot = -15532.9558 EKtot = 3488.7136 EPtot = -19021.6695
+ BOND = 18.6515 ANGLE = 23.7723 DIHED = 22.4869
+ 1-4 NB = 14.2444 1-4 EEL = -687.3607 VDWAALS = 2651.7611
+ EELEC = -21065.2249 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60387.2203
+ Density = 0.9824
+ DV/DL = -70.0277
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 298000 TIME(PS) = 616.000 TEMP(K) = 294.02 PRESS = 0.0
+ Etot = -15532.9558 EKtot = 3488.7136 EPtot = -19021.6695
+ BOND = 18.6515 ANGLE = 23.7723 DIHED = 22.4869
+ 1-4 NB = 14.2444 1-4 EEL = -687.3607 VDWAALS = 2651.7611
+ EELEC = -21065.2249 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60387.2203
+ Density = 0.9824
+ DV/DL = -70.0277
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 294.27 PRESS = 0.0
+ Etot = -15674.8292 EKtot = 3491.7231 EPtot = -19166.5524
+ BOND = 21.5778 ANGLE = 21.6615 DIHED = 23.1410
+ 1-4 NB = 16.6237 1-4 EEL = -692.8932 VDWAALS = 2834.5510
+ EELEC = -21391.2142 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60097.0326
+ Density = 0.9871
+ DV/DL = -69.1582
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 299000 TIME(PS) = 618.000 TEMP(K) = 294.27 PRESS = 0.0
+ Etot = -15674.8292 EKtot = 3491.7231 EPtot = -19166.5524
+ BOND = 21.5778 ANGLE = 21.6615 DIHED = 23.1410
+ 1-4 NB = 16.6237 1-4 EEL = -692.8932 VDWAALS = 2834.5510
+ EELEC = -21391.2142 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60097.0326
+ Density = 0.9871
+ DV/DL = -69.1582
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 302.60 PRESS = 0.0
+ Etot = -15514.5844 EKtot = 3590.4531 EPtot = -19105.0376
+ BOND = 28.6450 ANGLE = 23.2143 DIHED = 27.2445
+ 1-4 NB = 17.2283 1-4 EEL = -696.2732 VDWAALS = 2870.5267
+ EELEC = -21375.6232 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.9219
+ Density = 0.9855
+ DV/DL = -67.5116
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 302.60 PRESS = 0.0
+ Etot = -15514.5844 EKtot = 3590.4531 EPtot = -19105.0376
+ BOND = 28.6450 ANGLE = 23.2143 DIHED = 27.2445
+ 1-4 NB = 17.2283 1-4 EEL = -696.2732 VDWAALS = 2870.5267
+ EELEC = -21375.6232 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.9219
+ Density = 0.9855
+ DV/DL = -67.5116
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 297.59 PRESS = 0.0
+ Etot = -15537.1001 EKtot = 3531.0139 EPtot = -19068.1140
+ BOND = 21.3878 ANGLE = 23.5474 DIHED = 22.9877
+ 1-4 NB = 15.5282 1-4 EEL = -691.2078 VDWAALS = 2779.0267
+ EELEC = -21239.3840 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.0158
+ Density = 0.9856
+ DV/DL = -73.4590
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.70 PRESS = 0.0
+ Etot = 70.7302 EKtot = 43.9606 EPtot = 61.5898
+ BOND = 4.0032 ANGLE = 3.9463 DIHED = 4.0768
+ 1-4 NB = 1.4763 1-4 EEL = 4.2792 VDWAALS = 67.9317
+ EELEC = 103.5167 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 370.0278
+ Density = 0.0061
+ DV/DL = 4.6961
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 297.59 PRESS = 0.0
+ Etot = -15537.1001 EKtot = 3531.0139 EPtot = -19068.1140
+ BOND = 21.3878 ANGLE = 23.5474 DIHED = 22.9877
+ 1-4 NB = 15.5282 1-4 EEL = -691.2078 VDWAALS = 2779.0267
+ EELEC = -21239.3840 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60191.0158
+ Density = 0.9856
+ DV/DL = -73.4590
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.70 PRESS = 0.0
+ Etot = 70.7302 EKtot = 43.9606 EPtot = 61.5898
+ BOND = 4.0032 ANGLE = 3.9463 DIHED = 4.0768
+ 1-4 NB = 1.4763 1-4 EEL = 4.2792 VDWAALS = 67.9317
+ EELEC = 103.5167 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 370.0278
+ Density = 0.0061
+ DV/DL = 4.6961
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 300000 TIME(PS) = 620.000 TEMP(K) = 3.70 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -72.7237
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -72.7237
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 291.44 PRESS = 0.0
+ Etot = -15646.3065 EKtot = 3458.0745 EPtot = -19104.3809
+ BOND = 15.1262 ANGLE = 17.2011 DIHED = 23.1460
+ 1-4 NB = 15.7899 1-4 EEL = -690.9979 VDWAALS = 2946.7870
+ EELEC = -21431.4332 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60605.5725
+ Density = 0.9788
+ DV/DL = -77.3976
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 301000 TIME(PS) = 622.000 TEMP(K) = 291.44 PRESS = 0.0
+ Etot = -15646.3065 EKtot = 3458.0745 EPtot = -19104.3809
+ BOND = 15.1262 ANGLE = 17.2011 DIHED = 23.1460
+ 1-4 NB = 15.7899 1-4 EEL = -690.9979 VDWAALS = 2946.7870
+ EELEC = -21431.4332 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60605.5725
+ Density = 0.9788
+ DV/DL = -77.3976
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 302.96 PRESS = 0.0
+ Etot = -15552.9384 EKtot = 3594.7290 EPtot = -19147.6674
+ BOND = 21.8133 ANGLE = 31.0166 DIHED = 14.8101
+ 1-4 NB = 15.2995 1-4 EEL = -685.3296 VDWAALS = 2760.6669
+ EELEC = -21305.9442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60605.5725
+ Density = 0.9788
+ DV/DL = -73.3611
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 302000 TIME(PS) = 624.000 TEMP(K) = 302.96 PRESS = 0.0
+ Etot = -15552.9384 EKtot = 3594.7290 EPtot = -19147.6674
+ BOND = 21.8133 ANGLE = 31.0166 DIHED = 14.8101
+ 1-4 NB = 15.2995 1-4 EEL = -685.3296 VDWAALS = 2760.6669
+ EELEC = -21305.9442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60605.5725
+ Density = 0.9788
+ DV/DL = -73.3611
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 295.31 PRESS = 0.0
+ Etot = -15621.9483 EKtot = 3503.9653 EPtot = -19125.9137
+ BOND = 19.6430 ANGLE = 25.6322 DIHED = 18.4115
+ 1-4 NB = 16.0381 1-4 EEL = -690.5050 VDWAALS = 2887.3108
+ EELEC = -21402.4442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60331.0097
+ Density = 0.9833
+ DV/DL = -76.0602
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 303000 TIME(PS) = 626.000 TEMP(K) = 295.31 PRESS = 0.0
+ Etot = -15621.9483 EKtot = 3503.9653 EPtot = -19125.9137
+ BOND = 19.6430 ANGLE = 25.6322 DIHED = 18.4115
+ 1-4 NB = 16.0381 1-4 EEL = -690.5050 VDWAALS = 2887.3108
+ EELEC = -21402.4442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60331.0097
+ Density = 0.9833
+ DV/DL = -76.0602
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 295.46 PRESS = 0.0
+ Etot = -15580.0941 EKtot = 3505.7720 EPtot = -19085.8660
+ BOND = 17.8248 ANGLE = 21.2461 DIHED = 21.8069
+ 1-4 NB = 16.5218 1-4 EEL = -691.4736 VDWAALS = 2794.6353
+ EELEC = -21266.4272 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60654.9820
+ Density = 0.9780
+ DV/DL = -72.4770
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 304000 TIME(PS) = 628.000 TEMP(K) = 295.46 PRESS = 0.0
+ Etot = -15580.0941 EKtot = 3505.7720 EPtot = -19085.8660
+ BOND = 17.8248 ANGLE = 21.2461 DIHED = 21.8069
+ 1-4 NB = 16.5218 1-4 EEL = -691.4736 VDWAALS = 2794.6353
+ EELEC = -21266.4272 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60654.9820
+ Density = 0.9780
+ DV/DL = -72.4770
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 301.87 PRESS = 0.0
+ Etot = -15643.8565 EKtot = 3581.8801 EPtot = -19225.7366
+ BOND = 19.4196 ANGLE = 27.6374 DIHED = 27.9338
+ 1-4 NB = 16.4853 1-4 EEL = -697.0877 VDWAALS = 2774.3369
+ EELEC = -21394.4619 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.7092
+ Density = 0.9897
+ DV/DL = -67.9845
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 305000 TIME(PS) = 630.000 TEMP(K) = 301.87 PRESS = 0.0
+ Etot = -15643.8565 EKtot = 3581.8801 EPtot = -19225.7366
+ BOND = 19.4196 ANGLE = 27.6374 DIHED = 27.9338
+ 1-4 NB = 16.4853 1-4 EEL = -697.0877 VDWAALS = 2774.3369
+ EELEC = -21394.4619 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59939.7092
+ Density = 0.9897
+ DV/DL = -67.9845
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 298.56 PRESS = 0.0
+ Etot = -15484.7201 EKtot = 3542.5542 EPtot = -19027.2743
+ BOND = 14.4697 ANGLE = 20.9892 DIHED = 27.9736
+ 1-4 NB = 17.9339 1-4 EEL = -693.7527 VDWAALS = 2736.9984
+ EELEC = -21151.8864 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.5637
+ Density = 0.9878
+ DV/DL = -76.4416
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 306000 TIME(PS) = 632.000 TEMP(K) = 298.56 PRESS = 0.0
+ Etot = -15484.7201 EKtot = 3542.5542 EPtot = -19027.2743
+ BOND = 14.4697 ANGLE = 20.9892 DIHED = 27.9736
+ 1-4 NB = 17.9339 1-4 EEL = -693.7527 VDWAALS = 2736.9984
+ EELEC = -21151.8864 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60055.5637
+ Density = 0.9878
+ DV/DL = -76.4416
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 299.34 PRESS = 0.0
+ Etot = -15333.2486 EKtot = 3551.8188 EPtot = -18885.0675
+ BOND = 23.4854 ANGLE = 20.2776 DIHED = 22.6616
+ 1-4 NB = 15.1797 1-4 EEL = -697.7544 VDWAALS = 2657.0914
+ EELEC = -20926.0087 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60466.8391
+ Density = 0.9811
+ DV/DL = -77.0555
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 307000 TIME(PS) = 634.000 TEMP(K) = 299.34 PRESS = 0.0
+ Etot = -15333.2486 EKtot = 3551.8188 EPtot = -18885.0675
+ BOND = 23.4854 ANGLE = 20.2776 DIHED = 22.6616
+ 1-4 NB = 15.1797 1-4 EEL = -697.7544 VDWAALS = 2657.0914
+ EELEC = -20926.0087 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60466.8391
+ Density = 0.9811
+ DV/DL = -77.0555
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 297.37 PRESS = 0.0
+ Etot = -15512.2073 EKtot = 3528.4370 EPtot = -19040.6443
+ BOND = 19.2210 ANGLE = 20.4301 DIHED = 31.5626
+ 1-4 NB = 18.1557 1-4 EEL = -697.1314 VDWAALS = 2705.2977
+ EELEC = -21138.1799 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.8871
+ Density = 0.9878
+ DV/DL = -70.6954
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 308000 TIME(PS) = 636.000 TEMP(K) = 297.37 PRESS = 0.0
+ Etot = -15512.2073 EKtot = 3528.4370 EPtot = -19040.6443
+ BOND = 19.2210 ANGLE = 20.4301 DIHED = 31.5626
+ 1-4 NB = 18.1557 1-4 EEL = -697.1314 VDWAALS = 2705.2977
+ EELEC = -21138.1799 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60053.8871
+ Density = 0.9878
+ DV/DL = -70.6954
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 304.89 PRESS = 0.0
+ Etot = -15427.1387 EKtot = 3617.6313 EPtot = -19044.7701
+ BOND = 16.7417 ANGLE = 25.3112 DIHED = 29.0848
+ 1-4 NB = 15.2897 1-4 EEL = -695.1828 VDWAALS = 2773.4073
+ EELEC = -21209.4220 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.2500
+ Density = 0.9908
+ DV/DL = -70.1387
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 309000 TIME(PS) = 638.000 TEMP(K) = 304.89 PRESS = 0.0
+ Etot = -15427.1387 EKtot = 3617.6313 EPtot = -19044.7701
+ BOND = 16.7417 ANGLE = 25.3112 DIHED = 29.0848
+ 1-4 NB = 15.2897 1-4 EEL = -695.1828 VDWAALS = 2773.4073
+ EELEC = -21209.4220 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59873.2500
+ Density = 0.9908
+ DV/DL = -70.1387
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 300.34 PRESS = 0.0
+ Etot = -15547.7407 EKtot = 3563.6506 EPtot = -19111.3913
+ BOND = 20.1141 ANGLE = 22.9437 DIHED = 26.1196
+ 1-4 NB = 13.7495 1-4 EEL = -687.3486 VDWAALS = 2792.3508
+ EELEC = -21299.3204 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.3069
+ Density = 0.9883
+ DV/DL = -76.3350
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 310000 TIME(PS) = 640.000 TEMP(K) = 300.34 PRESS = 0.0
+ Etot = -15547.7407 EKtot = 3563.6506 EPtot = -19111.3913
+ BOND = 20.1141 ANGLE = 22.9437 DIHED = 26.1196
+ 1-4 NB = 13.7495 1-4 EEL = -687.3486 VDWAALS = 2792.3508
+ EELEC = -21299.3204 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60026.3069
+ Density = 0.9883
+ DV/DL = -76.3350
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 296.10 PRESS = 0.0
+ Etot = -15535.0437 EKtot = 3513.3706 EPtot = -19048.4143
+ BOND = 21.4320 ANGLE = 24.9358 DIHED = 23.5377
+ 1-4 NB = 17.6011 1-4 EEL = -690.0156 VDWAALS = 2748.0605
+ EELEC = -21193.9656 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60428.1734
+ Density = 0.9817
+ DV/DL = -76.8608
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 311000 TIME(PS) = 642.000 TEMP(K) = 296.10 PRESS = 0.0
+ Etot = -15535.0437 EKtot = 3513.3706 EPtot = -19048.4143
+ BOND = 21.4320 ANGLE = 24.9358 DIHED = 23.5377
+ 1-4 NB = 17.6011 1-4 EEL = -690.0156 VDWAALS = 2748.0605
+ EELEC = -21193.9656 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60428.1734
+ Density = 0.9817
+ DV/DL = -76.8608
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 300.49 PRESS = 0.0
+ Etot = -15508.9864 EKtot = 3565.4636 EPtot = -19074.4501
+ BOND = 17.3961 ANGLE = 24.6520 DIHED = 19.5965
+ 1-4 NB = 15.7049 1-4 EEL = -687.4036 VDWAALS = 2789.1393
+ EELEC = -21253.5353 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60544.6077
+ Density = 0.9798
+ DV/DL = -77.8282
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 312000 TIME(PS) = 644.000 TEMP(K) = 300.49 PRESS = 0.0
+ Etot = -15508.9864 EKtot = 3565.4636 EPtot = -19074.4501
+ BOND = 17.3961 ANGLE = 24.6520 DIHED = 19.5965
+ 1-4 NB = 15.7049 1-4 EEL = -687.4036 VDWAALS = 2789.1393
+ EELEC = -21253.5353 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60544.6077
+ Density = 0.9798
+ DV/DL = -77.8282
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 296.71 PRESS = 0.0
+ Etot = -15423.0062 EKtot = 3520.6069 EPtot = -18943.6132
+ BOND = 26.9396 ANGLE = 28.9360 DIHED = 25.9672
+ 1-4 NB = 16.0934 1-4 EEL = -699.3447 VDWAALS = 2794.1323
+ EELEC = -21136.3369 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60385.9023
+ Density = 0.9824
+ DV/DL = -67.8735
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 313000 TIME(PS) = 646.000 TEMP(K) = 296.71 PRESS = 0.0
+ Etot = -15423.0062 EKtot = 3520.6069 EPtot = -18943.6132
+ BOND = 26.9396 ANGLE = 28.9360 DIHED = 25.9672
+ 1-4 NB = 16.0934 1-4 EEL = -699.3447 VDWAALS = 2794.1323
+ EELEC = -21136.3369 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60385.9023
+ Density = 0.9824
+ DV/DL = -67.8735
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 299.11 PRESS = 0.0
+ Etot = -15529.4378 EKtot = 3549.0938 EPtot = -19078.5315
+ BOND = 20.6786 ANGLE = 21.4029 DIHED = 19.2777
+ 1-4 NB = 14.3261 1-4 EEL = -685.9068 VDWAALS = 2830.2843
+ EELEC = -21298.5943 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.4875
+ Density = 0.9851
+ DV/DL = -77.1234
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 314000 TIME(PS) = 648.000 TEMP(K) = 299.11 PRESS = 0.0
+ Etot = -15529.4378 EKtot = 3549.0938 EPtot = -19078.5315
+ BOND = 20.6786 ANGLE = 21.4029 DIHED = 19.2777
+ 1-4 NB = 14.3261 1-4 EEL = -685.9068 VDWAALS = 2830.2843
+ EELEC = -21298.5943 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60221.4875
+ Density = 0.9851
+ DV/DL = -77.1234
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 296.04 PRESS = 0.0
+ Etot = -15649.0902 EKtot = 3512.6389 EPtot = -19161.7291
+ BOND = 15.5164 ANGLE = 19.2552 DIHED = 22.8048
+ 1-4 NB = 15.3132 1-4 EEL = -688.8243 VDWAALS = 2902.7554
+ EELEC = -21448.5498 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59472.9022
+ Density = 0.9975
+ DV/DL = -79.1182
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 315000 TIME(PS) = 650.000 TEMP(K) = 296.04 PRESS = 0.0
+ Etot = -15649.0902 EKtot = 3512.6389 EPtot = -19161.7291
+ BOND = 15.5164 ANGLE = 19.2552 DIHED = 22.8048
+ 1-4 NB = 15.3132 1-4 EEL = -688.8243 VDWAALS = 2902.7554
+ EELEC = -21448.5498 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59472.9022
+ Density = 0.9975
+ DV/DL = -79.1182
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 297.85 PRESS = 0.0
+ Etot = -15539.8696 EKtot = 3534.1836 EPtot = -19074.0532
+ BOND = 22.9522 ANGLE = 27.1752 DIHED = 23.9440
+ 1-4 NB = 16.1791 1-4 EEL = -691.9843 VDWAALS = 2864.2051
+ EELEC = -21336.5246 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59559.9479
+ Density = 0.9960
+ DV/DL = -76.8658
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 316000 TIME(PS) = 652.000 TEMP(K) = 297.85 PRESS = 0.0
+ Etot = -15539.8696 EKtot = 3534.1836 EPtot = -19074.0532
+ BOND = 22.9522 ANGLE = 27.1752 DIHED = 23.9440
+ 1-4 NB = 16.1791 1-4 EEL = -691.9843 VDWAALS = 2864.2051
+ EELEC = -21336.5246 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59559.9479
+ Density = 0.9960
+ DV/DL = -76.8658
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 287.13 PRESS = 0.0
+ Etot = -15619.1768 EKtot = 3406.9392 EPtot = -19026.1160
+ BOND = 23.6117 ANGLE = 21.4868 DIHED = 22.8395
+ 1-4 NB = 16.5060 1-4 EEL = -695.5337 VDWAALS = 2805.5554
+ EELEC = -21220.5816 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59673.0751
+ Density = 0.9941
+ DV/DL = -74.5978
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 317000 TIME(PS) = 654.000 TEMP(K) = 287.13 PRESS = 0.0
+ Etot = -15619.1768 EKtot = 3406.9392 EPtot = -19026.1160
+ BOND = 23.6117 ANGLE = 21.4868 DIHED = 22.8395
+ 1-4 NB = 16.5060 1-4 EEL = -695.5337 VDWAALS = 2805.5554
+ EELEC = -21220.5816 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59673.0751
+ Density = 0.9941
+ DV/DL = -74.5978
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 300.52 PRESS = 0.0
+ Etot = -15490.7255 EKtot = 3565.8091 EPtot = -19056.5346
+ BOND = 16.2637 ANGLE = 27.2665 DIHED = 21.3746
+ 1-4 NB = 18.5686 1-4 EEL = -697.2337 VDWAALS = 2917.4796
+ EELEC = -21360.2539 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59815.7736
+ Density = 0.9918
+ DV/DL = -75.9043
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 318000 TIME(PS) = 656.000 TEMP(K) = 300.52 PRESS = 0.0
+ Etot = -15490.7255 EKtot = 3565.8091 EPtot = -19056.5346
+ BOND = 16.2637 ANGLE = 27.2665 DIHED = 21.3746
+ 1-4 NB = 18.5686 1-4 EEL = -697.2337 VDWAALS = 2917.4796
+ EELEC = -21360.2539 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59815.7736
+ Density = 0.9918
+ DV/DL = -75.9043
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 297.27 PRESS = 0.0
+ Etot = -15453.3496 EKtot = 3527.2969 EPtot = -18980.6465
+ BOND = 28.1540 ANGLE = 21.8668 DIHED = 23.3814
+ 1-4 NB = 13.2279 1-4 EEL = -692.7275 VDWAALS = 2826.9913
+ EELEC = -21201.5405 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59345.0839
+ Density = 0.9996
+ DV/DL = -64.0226
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 319000 TIME(PS) = 658.000 TEMP(K) = 297.27 PRESS = 0.0
+ Etot = -15453.3496 EKtot = 3527.2969 EPtot = -18980.6465
+ BOND = 28.1540 ANGLE = 21.8668 DIHED = 23.3814
+ 1-4 NB = 13.2279 1-4 EEL = -692.7275 VDWAALS = 2826.9913
+ EELEC = -21201.5405 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59345.0839
+ Density = 0.9996
+ DV/DL = -64.0226
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 302.79 PRESS = 0.0
+ Etot = -15430.5164 EKtot = 3592.7954 EPtot = -19023.3118
+ BOND = 14.3465 ANGLE = 20.7674 DIHED = 26.5342
+ 1-4 NB = 17.6414 1-4 EEL = -698.9036 VDWAALS = 2742.2437
+ EELEC = -21145.9414 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.7644
+ Density = 0.9886
+ DV/DL = -70.9811
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 320000 TIME(PS) = 660.000 TEMP(K) = 302.79 PRESS = 0.0
+ Etot = -15430.5164 EKtot = 3592.7954 EPtot = -19023.3118
+ BOND = 14.3465 ANGLE = 20.7674 DIHED = 26.5342
+ 1-4 NB = 17.6414 1-4 EEL = -698.9036 VDWAALS = 2742.2437
+ EELEC = -21145.9414 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.7644
+ Density = 0.9886
+ DV/DL = -70.9811
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 295.83 PRESS = 0.0
+ Etot = -15506.3335 EKtot = 3510.1609 EPtot = -19016.4943
+ BOND = 19.6169 ANGLE = 24.1675 DIHED = 32.0032
+ 1-4 NB = 16.4843 1-4 EEL = -691.6021 VDWAALS = 2691.4796
+ EELEC = -21108.6436 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60566.3655
+ Density = 0.9795
+ DV/DL = -74.1410
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 321000 TIME(PS) = 662.000 TEMP(K) = 295.83 PRESS = 0.0
+ Etot = -15506.3335 EKtot = 3510.1609 EPtot = -19016.4943
+ BOND = 19.6169 ANGLE = 24.1675 DIHED = 32.0032
+ 1-4 NB = 16.4843 1-4 EEL = -691.6021 VDWAALS = 2691.4796
+ EELEC = -21108.6436 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60566.3655
+ Density = 0.9795
+ DV/DL = -74.1410
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 302.23 PRESS = 0.0
+ Etot = -15472.8567 EKtot = 3586.0615 EPtot = -19058.9182
+ BOND = 20.8757 ANGLE = 29.0827 DIHED = 26.1508
+ 1-4 NB = 15.8999 1-4 EEL = -696.2553 VDWAALS = 2847.5408
+ EELEC = -21302.2128 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60545.1607
+ Density = 0.9798
+ DV/DL = -70.3606
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 322000 TIME(PS) = 664.000 TEMP(K) = 302.23 PRESS = 0.0
+ Etot = -15472.8567 EKtot = 3586.0615 EPtot = -19058.9182
+ BOND = 20.8757 ANGLE = 29.0827 DIHED = 26.1508
+ 1-4 NB = 15.8999 1-4 EEL = -696.2553 VDWAALS = 2847.5408
+ EELEC = -21302.2128 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60545.1607
+ Density = 0.9798
+ DV/DL = -70.3606
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 301.53 PRESS = 0.0
+ Etot = -15520.2191 EKtot = 3577.7715 EPtot = -19097.9906
+ BOND = 17.4599 ANGLE = 19.9472 DIHED = 25.3918
+ 1-4 NB = 15.5623 1-4 EEL = -688.9648 VDWAALS = 2805.8606
+ EELEC = -21293.2475 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59548.7853
+ Density = 0.9962
+ DV/DL = -77.6151
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 323000 TIME(PS) = 666.000 TEMP(K) = 301.53 PRESS = 0.0
+ Etot = -15520.2191 EKtot = 3577.7715 EPtot = -19097.9906
+ BOND = 17.4599 ANGLE = 19.9472 DIHED = 25.3918
+ 1-4 NB = 15.5623 1-4 EEL = -688.9648 VDWAALS = 2805.8606
+ EELEC = -21293.2475 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59548.7853
+ Density = 0.9962
+ DV/DL = -77.6151
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 296.53 PRESS = 0.0
+ Etot = -15561.8403 EKtot = 3518.4976 EPtot = -19080.3379
+ BOND = 21.3034 ANGLE = 25.5627 DIHED = 20.2327
+ 1-4 NB = 15.4951 1-4 EEL = -692.7387 VDWAALS = 2701.2982
+ EELEC = -21171.4914 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59706.9848
+ Density = 0.9936
+ DV/DL = -76.7297
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 324000 TIME(PS) = 668.000 TEMP(K) = 296.53 PRESS = 0.0
+ Etot = -15561.8403 EKtot = 3518.4976 EPtot = -19080.3379
+ BOND = 21.3034 ANGLE = 25.5627 DIHED = 20.2327
+ 1-4 NB = 15.4951 1-4 EEL = -692.7387 VDWAALS = 2701.2982
+ EELEC = -21171.4914 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59706.9848
+ Density = 0.9936
+ DV/DL = -76.7297
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 297.66 PRESS = 0.0
+ Etot = -15556.6133 EKtot = 3531.8557 EPtot = -19088.4690
+ BOND = 16.9835 ANGLE = 24.9345 DIHED = 22.1450
+ 1-4 NB = 15.9606 1-4 EEL = -691.9381 VDWAALS = 2594.4670
+ EELEC = -21071.0215 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.5619
+ Density = 0.9920
+ DV/DL = -81.0085
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 325000 TIME(PS) = 670.000 TEMP(K) = 297.66 PRESS = 0.0
+ Etot = -15556.6133 EKtot = 3531.8557 EPtot = -19088.4690
+ BOND = 16.9835 ANGLE = 24.9345 DIHED = 22.1450
+ 1-4 NB = 15.9606 1-4 EEL = -691.9381 VDWAALS = 2594.4670
+ EELEC = -21071.0215 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59803.5619
+ Density = 0.9920
+ DV/DL = -81.0085
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 296.45 PRESS = 0.0
+ Etot = -15614.1741 EKtot = 3517.5918 EPtot = -19131.7659
+ BOND = 20.6443 ANGLE = 23.0327 DIHED = 22.3673
+ 1-4 NB = 16.0139 1-4 EEL = -691.8039 VDWAALS = 2858.3021
+ EELEC = -21380.3222 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59403.9914
+ Density = 0.9986
+ DV/DL = -83.0372
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 326000 TIME(PS) = 672.000 TEMP(K) = 296.45 PRESS = 0.0
+ Etot = -15614.1741 EKtot = 3517.5918 EPtot = -19131.7659
+ BOND = 20.6443 ANGLE = 23.0327 DIHED = 22.3673
+ 1-4 NB = 16.0139 1-4 EEL = -691.8039 VDWAALS = 2858.3021
+ EELEC = -21380.3222 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59403.9914
+ Density = 0.9986
+ DV/DL = -83.0372
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 303.38 PRESS = 0.0
+ Etot = -15527.9751 EKtot = 3599.7410 EPtot = -19127.7161
+ BOND = 20.1376 ANGLE = 26.8918 DIHED = 19.7645
+ 1-4 NB = 12.6430 1-4 EEL = -690.0492 VDWAALS = 2762.0210
+ EELEC = -21279.1248 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60207.3339
+ Density = 0.9853
+ DV/DL = -73.3169
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 327000 TIME(PS) = 674.000 TEMP(K) = 303.38 PRESS = 0.0
+ Etot = -15527.9751 EKtot = 3599.7410 EPtot = -19127.7161
+ BOND = 20.1376 ANGLE = 26.8918 DIHED = 19.7645
+ 1-4 NB = 12.6430 1-4 EEL = -690.0492 VDWAALS = 2762.0210
+ EELEC = -21279.1248 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60207.3339
+ Density = 0.9853
+ DV/DL = -73.3169
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 291.63 PRESS = 0.0
+ Etot = -15600.7225 EKtot = 3460.3247 EPtot = -19061.0472
+ BOND = 26.7952 ANGLE = 28.0248 DIHED = 13.1455
+ 1-4 NB = 16.0095 1-4 EEL = -701.5237 VDWAALS = 2803.9052
+ EELEC = -21247.4037 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.3676
+ Density = 0.9896
+ DV/DL = -70.1050
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 328000 TIME(PS) = 676.000 TEMP(K) = 291.63 PRESS = 0.0
+ Etot = -15600.7225 EKtot = 3460.3247 EPtot = -19061.0472
+ BOND = 26.7952 ANGLE = 28.0248 DIHED = 13.1455
+ 1-4 NB = 16.0095 1-4 EEL = -701.5237 VDWAALS = 2803.9052
+ EELEC = -21247.4037 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59946.3676
+ Density = 0.9896
+ DV/DL = -70.1050
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 294.53 PRESS = 0.0
+ Etot = -15419.6352 EKtot = 3494.7380 EPtot = -18914.3732
+ BOND = 20.1010 ANGLE = 29.8060 DIHED = 24.7312
+ 1-4 NB = 14.7991 1-4 EEL = -690.9069 VDWAALS = 2630.3765
+ EELEC = -20943.2801 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.2333
+ Density = 0.9941
+ DV/DL = -72.6669
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 329000 TIME(PS) = 678.000 TEMP(K) = 294.53 PRESS = 0.0
+ Etot = -15419.6352 EKtot = 3494.7380 EPtot = -18914.3732
+ BOND = 20.1010 ANGLE = 29.8060 DIHED = 24.7312
+ 1-4 NB = 14.7991 1-4 EEL = -690.9069 VDWAALS = 2630.3765
+ EELEC = -20943.2801 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59674.2333
+ Density = 0.9941
+ DV/DL = -72.6669
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 299.10 PRESS = 0.0
+ Etot = -15454.8056 EKtot = 3548.9619 EPtot = -19003.7675
+ BOND = 30.0103 ANGLE = 36.1567 DIHED = 18.1697
+ 1-4 NB = 13.9976 1-4 EEL = -695.6224 VDWAALS = 2703.4286
+ EELEC = -21109.9080 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59720.5385
+ Density = 0.9934
+ DV/DL = -79.1798
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 330000 TIME(PS) = 680.000 TEMP(K) = 299.10 PRESS = 0.0
+ Etot = -15454.8056 EKtot = 3548.9619 EPtot = -19003.7675
+ BOND = 30.0103 ANGLE = 36.1567 DIHED = 18.1697
+ 1-4 NB = 13.9976 1-4 EEL = -695.6224 VDWAALS = 2703.4286
+ EELEC = -21109.9080 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59720.5385
+ Density = 0.9934
+ DV/DL = -79.1798
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 297.61 PRESS = 0.0
+ Etot = -15565.8756 EKtot = 3531.2791 EPtot = -19097.1547
+ BOND = 19.2998 ANGLE = 22.0978 DIHED = 19.4655
+ 1-4 NB = 13.6322 1-4 EEL = -684.2121 VDWAALS = 2763.7615
+ EELEC = -21251.1995 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59775.2898
+ Density = 0.9924
+ DV/DL = -74.1021
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 331000 TIME(PS) = 682.000 TEMP(K) = 297.61 PRESS = 0.0
+ Etot = -15565.8756 EKtot = 3531.2791 EPtot = -19097.1547
+ BOND = 19.2998 ANGLE = 22.0978 DIHED = 19.4655
+ 1-4 NB = 13.6322 1-4 EEL = -684.2121 VDWAALS = 2763.7615
+ EELEC = -21251.1995 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59775.2898
+ Density = 0.9924
+ DV/DL = -74.1021
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 296.81 PRESS = 0.0
+ Etot = -15526.5464 EKtot = 3521.8237 EPtot = -19048.3701
+ BOND = 23.6214 ANGLE = 26.6025 DIHED = 17.8136
+ 1-4 NB = 15.0870 1-4 EEL = -698.1148 VDWAALS = 2890.5948
+ EELEC = -21323.9747 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.8041
+ Density = 0.9897
+ DV/DL = -75.4424
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 332000 TIME(PS) = 684.000 TEMP(K) = 296.81 PRESS = 0.0
+ Etot = -15526.5464 EKtot = 3521.8237 EPtot = -19048.3701
+ BOND = 23.6214 ANGLE = 26.6025 DIHED = 17.8136
+ 1-4 NB = 15.0870 1-4 EEL = -698.1148 VDWAALS = 2890.5948
+ EELEC = -21323.9747 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59937.8041
+ Density = 0.9897
+ DV/DL = -75.4424
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 298.88 PRESS = 0.0
+ Etot = -15416.3836 EKtot = 3546.3701 EPtot = -18962.7538
+ BOND = 20.6475 ANGLE = 26.0516 DIHED = 19.3355
+ 1-4 NB = 14.0058 1-4 EEL = -682.8358 VDWAALS = 2798.8167
+ EELEC = -21158.7751 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60324.4547
+ Density = 0.9834
+ DV/DL = -64.0963
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 333000 TIME(PS) = 686.000 TEMP(K) = 298.88 PRESS = 0.0
+ Etot = -15416.3836 EKtot = 3546.3701 EPtot = -18962.7538
+ BOND = 20.6475 ANGLE = 26.0516 DIHED = 19.3355
+ 1-4 NB = 14.0058 1-4 EEL = -682.8358 VDWAALS = 2798.8167
+ EELEC = -21158.7751 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60324.4547
+ Density = 0.9834
+ DV/DL = -64.0963
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 298.36 PRESS = 0.0
+ Etot = -15472.9658 EKtot = 3540.2107 EPtot = -19013.1765
+ BOND = 20.0926 ANGLE = 21.1533 DIHED = 27.7342
+ 1-4 NB = 15.1130 1-4 EEL = -692.1038 VDWAALS = 2840.6748
+ EELEC = -21245.8406 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60732.0533
+ Density = 0.9768
+ DV/DL = -81.3385
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 334000 TIME(PS) = 688.000 TEMP(K) = 298.36 PRESS = 0.0
+ Etot = -15472.9658 EKtot = 3540.2107 EPtot = -19013.1765
+ BOND = 20.0926 ANGLE = 21.1533 DIHED = 27.7342
+ 1-4 NB = 15.1130 1-4 EEL = -692.1038 VDWAALS = 2840.6748
+ EELEC = -21245.8406 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60732.0533
+ Density = 0.9768
+ DV/DL = -81.3385
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 305.68 PRESS = 0.0
+ Etot = -15430.5728 EKtot = 3627.0913 EPtot = -19057.6641
+ BOND = 15.3529 ANGLE = 20.6907 DIHED = 25.6154
+ 1-4 NB = 16.6620 1-4 EEL = -692.7175 VDWAALS = 2762.7136
+ EELEC = -21205.9812 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60785.3397
+ Density = 0.9759
+ DV/DL = -67.3437
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 335000 TIME(PS) = 690.000 TEMP(K) = 305.68 PRESS = 0.0
+ Etot = -15430.5728 EKtot = 3627.0913 EPtot = -19057.6641
+ BOND = 15.3529 ANGLE = 20.6907 DIHED = 25.6154
+ 1-4 NB = 16.6620 1-4 EEL = -692.7175 VDWAALS = 2762.7136
+ EELEC = -21205.9812 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60785.3397
+ Density = 0.9759
+ DV/DL = -67.3437
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 300.30 PRESS = 0.0
+ Etot = -15464.0556 EKtot = 3563.1768 EPtot = -19027.2323
+ BOND = 27.6369 ANGLE = 19.4702 DIHED = 32.3845
+ 1-4 NB = 14.9478 1-4 EEL = -697.6252 VDWAALS = 2888.7728
+ EELEC = -21312.8193 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59710.7777
+ Density = 0.9935
+ DV/DL = -79.0405
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 336000 TIME(PS) = 692.000 TEMP(K) = 300.30 PRESS = 0.0
+ Etot = -15464.0556 EKtot = 3563.1768 EPtot = -19027.2323
+ BOND = 27.6369 ANGLE = 19.4702 DIHED = 32.3845
+ 1-4 NB = 14.9478 1-4 EEL = -697.6252 VDWAALS = 2888.7728
+ EELEC = -21312.8193 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59710.7777
+ Density = 0.9935
+ DV/DL = -79.0405
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 299.01 PRESS = 0.0
+ Etot = -15617.0920 EKtot = 3547.8635 EPtot = -19164.9555
+ BOND = 22.4794 ANGLE = 28.6442 DIHED = 31.6531
+ 1-4 NB = 14.2382 1-4 EEL = -692.0229 VDWAALS = 2811.8245
+ EELEC = -21381.7721 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59525.9000
+ Density = 0.9966
+ DV/DL = -73.5130
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 337000 TIME(PS) = 694.000 TEMP(K) = 299.01 PRESS = 0.0
+ Etot = -15617.0920 EKtot = 3547.8635 EPtot = -19164.9555
+ BOND = 22.4794 ANGLE = 28.6442 DIHED = 31.6531
+ 1-4 NB = 14.2382 1-4 EEL = -692.0229 VDWAALS = 2811.8245
+ EELEC = -21381.7721 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59525.9000
+ Density = 0.9966
+ DV/DL = -73.5130
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 296.49 PRESS = 0.0
+ Etot = -15484.7213 EKtot = 3517.9519 EPtot = -19002.6732
+ BOND = 26.8484 ANGLE = 18.3120 DIHED = 26.2929
+ 1-4 NB = 15.9181 1-4 EEL = -693.1357 VDWAALS = 2728.0648
+ EELEC = -21124.9737 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.5374
+ Density = 0.9878
+ DV/DL = -68.2944
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 338000 TIME(PS) = 696.000 TEMP(K) = 296.49 PRESS = 0.0
+ Etot = -15484.7213 EKtot = 3517.9519 EPtot = -19002.6732
+ BOND = 26.8484 ANGLE = 18.3120 DIHED = 26.2929
+ 1-4 NB = 15.9181 1-4 EEL = -693.1357 VDWAALS = 2728.0648
+ EELEC = -21124.9737 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.5374
+ Density = 0.9878
+ DV/DL = -68.2944
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 299.04 PRESS = 0.0
+ Etot = -15578.6467 EKtot = 3548.2852 EPtot = -19126.9319
+ BOND = 16.2260 ANGLE = 19.2824 DIHED = 23.5792
+ 1-4 NB = 14.0866 1-4 EEL = -692.5923 VDWAALS = 2746.5335
+ EELEC = -21254.0473 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60343.1359
+ Density = 0.9831
+ DV/DL = -73.7697
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 339000 TIME(PS) = 698.000 TEMP(K) = 299.04 PRESS = 0.0
+ Etot = -15578.6467 EKtot = 3548.2852 EPtot = -19126.9319
+ BOND = 16.2260 ANGLE = 19.2824 DIHED = 23.5792
+ 1-4 NB = 14.0866 1-4 EEL = -692.5923 VDWAALS = 2746.5335
+ EELEC = -21254.0473 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60343.1359
+ Density = 0.9831
+ DV/DL = -73.7697
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 300.08 PRESS = 0.0
+ Etot = -15540.1218 EKtot = 3560.6494 EPtot = -19100.7712
+ BOND = 16.7606 ANGLE = 27.6679 DIHED = 31.0729
+ 1-4 NB = 16.3541 1-4 EEL = -697.0249 VDWAALS = 2716.3988
+ EELEC = -21212.0006 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59543.1407
+ Density = 0.9963
+ DV/DL = -82.7695
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 340000 TIME(PS) = 700.000 TEMP(K) = 300.08 PRESS = 0.0
+ Etot = -15540.1218 EKtot = 3560.6494 EPtot = -19100.7712
+ BOND = 16.7606 ANGLE = 27.6679 DIHED = 31.0729
+ 1-4 NB = 16.3541 1-4 EEL = -697.0249 VDWAALS = 2716.3988
+ EELEC = -21212.0006 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59543.1407
+ Density = 0.9963
+ DV/DL = -82.7695
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 300.66 PRESS = 0.0
+ Etot = -15619.3341 EKtot = 3567.4419 EPtot = -19186.7760
+ BOND = 32.2878 ANGLE = 31.5643 DIHED = 22.8339
+ 1-4 NB = 15.2490 1-4 EEL = -699.0897 VDWAALS = 2895.3066
+ EELEC = -21484.9279 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59658.6427
+ Density = 0.9944
+ DV/DL = -68.9663
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 341000 TIME(PS) = 702.000 TEMP(K) = 300.66 PRESS = 0.0
+ Etot = -15619.3341 EKtot = 3567.4419 EPtot = -19186.7760
+ BOND = 32.2878 ANGLE = 31.5643 DIHED = 22.8339
+ 1-4 NB = 15.2490 1-4 EEL = -699.0897 VDWAALS = 2895.3066
+ EELEC = -21484.9279 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59658.6427
+ Density = 0.9944
+ DV/DL = -68.9663
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 294.83 PRESS = 0.0
+ Etot = -15560.6248 EKtot = 3498.2927 EPtot = -19058.9175
+ BOND = 24.2118 ANGLE = 17.9766 DIHED = 26.6437
+ 1-4 NB = 16.6723 1-4 EEL = -695.5356 VDWAALS = 2672.2175
+ EELEC = -21121.1038 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59545.8183
+ Density = 0.9963
+ DV/DL = -79.7895
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 342000 TIME(PS) = 704.000 TEMP(K) = 294.83 PRESS = 0.0
+ Etot = -15560.6248 EKtot = 3498.2927 EPtot = -19058.9175
+ BOND = 24.2118 ANGLE = 17.9766 DIHED = 26.6437
+ 1-4 NB = 16.6723 1-4 EEL = -695.5356 VDWAALS = 2672.2175
+ EELEC = -21121.1038 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59545.8183
+ Density = 0.9963
+ DV/DL = -79.7895
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 305.84 PRESS = 0.0
+ Etot = -15465.6378 EKtot = 3628.9280 EPtot = -19094.5658
+ BOND = 14.2243 ANGLE = 18.2803 DIHED = 27.0043
+ 1-4 NB = 16.4543 1-4 EEL = -695.5154 VDWAALS = 2792.7685
+ EELEC = -21267.7822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.7420
+ Density = 0.9886
+ DV/DL = -75.3135
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 343000 TIME(PS) = 706.000 TEMP(K) = 305.84 PRESS = 0.0
+ Etot = -15465.6378 EKtot = 3628.9280 EPtot = -19094.5658
+ BOND = 14.2243 ANGLE = 18.2803 DIHED = 27.0043
+ 1-4 NB = 16.4543 1-4 EEL = -695.5154 VDWAALS = 2792.7685
+ EELEC = -21267.7822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60009.7420
+ Density = 0.9886
+ DV/DL = -75.3135
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 305.14 PRESS = 0.0
+ Etot = -15388.1672 EKtot = 3620.6895 EPtot = -19008.8567
+ BOND = 23.5010 ANGLE = 15.1145 DIHED = 20.6127
+ 1-4 NB = 16.3348 1-4 EEL = -693.4183 VDWAALS = 2823.9647
+ EELEC = -21214.9659 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.1882
+ Density = 0.9859
+ DV/DL = -74.3892
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 344000 TIME(PS) = 708.000 TEMP(K) = 305.14 PRESS = 0.0
+ Etot = -15388.1672 EKtot = 3620.6895 EPtot = -19008.8567
+ BOND = 23.5010 ANGLE = 15.1145 DIHED = 20.6127
+ 1-4 NB = 16.3348 1-4 EEL = -693.4183 VDWAALS = 2823.9647
+ EELEC = -21214.9659 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60170.1882
+ Density = 0.9859
+ DV/DL = -74.3892
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 294.23 PRESS = 0.0
+ Etot = -15612.7430 EKtot = 3491.1873 EPtot = -19103.9302
+ BOND = 20.4028 ANGLE = 23.1243 DIHED = 26.1930
+ 1-4 NB = 18.5831 1-4 EEL = -701.3588 VDWAALS = 2664.6201
+ EELEC = -21155.4947 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.6272
+ Density = 0.9916
+ DV/DL = -74.2583
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 345000 TIME(PS) = 710.000 TEMP(K) = 294.23 PRESS = 0.0
+ Etot = -15612.7430 EKtot = 3491.1873 EPtot = -19103.9302
+ BOND = 20.4028 ANGLE = 23.1243 DIHED = 26.1930
+ 1-4 NB = 18.5831 1-4 EEL = -701.3588 VDWAALS = 2664.6201
+ EELEC = -21155.4947 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.6272
+ Density = 0.9916
+ DV/DL = -74.2583
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 288.37 PRESS = 0.0
+ Etot = -15631.5689 EKtot = 3421.6677 EPtot = -19053.2366
+ BOND = 14.3978 ANGLE = 24.9516 DIHED = 21.6842
+ 1-4 NB = 14.2536 1-4 EEL = -684.5429 VDWAALS = 2718.1245
+ EELEC = -21162.1055 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.3544
+ Density = 0.9875
+ DV/DL = -77.1900
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 346000 TIME(PS) = 712.000 TEMP(K) = 288.37 PRESS = 0.0
+ Etot = -15631.5689 EKtot = 3421.6677 EPtot = -19053.2366
+ BOND = 14.3978 ANGLE = 24.9516 DIHED = 21.6842
+ 1-4 NB = 14.2536 1-4 EEL = -684.5429 VDWAALS = 2718.1245
+ EELEC = -21162.1055 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.3544
+ Density = 0.9875
+ DV/DL = -77.1900
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 294.53 PRESS = 0.0
+ Etot = -15543.5453 EKtot = 3494.7749 EPtot = -19038.3202
+ BOND = 27.8526 ANGLE = 22.1331 DIHED = 20.0993
+ 1-4 NB = 18.6505 1-4 EEL = -699.9448 VDWAALS = 2871.6801
+ EELEC = -21298.7911 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.7807
+ Density = 0.9873
+ DV/DL = -71.6979
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 347000 TIME(PS) = 714.000 TEMP(K) = 294.53 PRESS = 0.0
+ Etot = -15543.5456 EKtot = 3494.7747 EPtot = -19038.3202
+ BOND = 27.8526 ANGLE = 22.1331 DIHED = 20.0993
+ 1-4 NB = 18.6505 1-4 EEL = -699.9448 VDWAALS = 2871.6801
+ EELEC = -21298.7911 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60083.7807
+ Density = 0.9873
+ DV/DL = -71.6979
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 289.92 PRESS = 0.0
+ Etot = -15528.7914 EKtot = 3440.0024 EPtot = -18968.7938
+ BOND = 23.2765 ANGLE = 23.7104 DIHED = 23.7385
+ 1-4 NB = 14.3207 1-4 EEL = -693.2002 VDWAALS = 2764.5651
+ EELEC = -21125.2048 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60576.8719
+ Density = 0.9793
+ DV/DL = -71.4362
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 348000 TIME(PS) = 716.000 TEMP(K) = 289.92 PRESS = 0.0
+ Etot = -15528.7914 EKtot = 3440.0024 EPtot = -18968.7938
+ BOND = 23.2765 ANGLE = 23.7104 DIHED = 23.7385
+ 1-4 NB = 14.3207 1-4 EEL = -693.2002 VDWAALS = 2764.5651
+ EELEC = -21125.2048 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60576.8719
+ Density = 0.9793
+ DV/DL = -71.4362
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 300.37 PRESS = 0.0
+ Etot = -15355.3691 EKtot = 3564.0146 EPtot = -18919.3838
+ BOND = 18.8541 ANGLE = 21.0604 DIHED = 21.5019
+ 1-4 NB = 16.6909 1-4 EEL = -695.1993 VDWAALS = 2708.7508
+ EELEC = -21011.0424 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.3857
+ Density = 0.9813
+ DV/DL = -63.5431
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 349000 TIME(PS) = 718.000 TEMP(K) = 300.37 PRESS = 0.0
+ Etot = -15355.3691 EKtot = 3564.0146 EPtot = -18919.3838
+ BOND = 18.8541 ANGLE = 21.0604 DIHED = 21.5019
+ 1-4 NB = 16.6909 1-4 EEL = -695.1993 VDWAALS = 2708.7508
+ EELEC = -21011.0424 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60452.3857
+ Density = 0.9813
+ DV/DL = -63.5431
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 293.02 PRESS = 0.0
+ Etot = -15616.0958 EKtot = 3476.7822 EPtot = -19092.8780
+ BOND = 23.2577 ANGLE = 29.8474 DIHED = 26.5413
+ 1-4 NB = 17.0926 1-4 EEL = -701.6300 VDWAALS = 3015.1390
+ EELEC = -21503.1260 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.1195
+ Density = 0.9881
+ DV/DL = -67.8467
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 293.02 PRESS = 0.0
+ Etot = -15616.0958 EKtot = 3476.7822 EPtot = -19092.8780
+ BOND = 23.2577 ANGLE = 29.8474 DIHED = 26.5413
+ 1-4 NB = 17.0926 1-4 EEL = -701.6300 VDWAALS = 3015.1390
+ EELEC = -21503.1260 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60036.1195
+ Density = 0.9881
+ DV/DL = -67.8467
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.95 PRESS = 0.0
+ Etot = -15532.5550 EKtot = 3535.3263 EPtot = -19067.8813
+ BOND = 21.4651 ANGLE = 23.7295 DIHED = 24.2262
+ 1-4 NB = 15.6353 1-4 EEL = -691.8741 VDWAALS = 2780.2252
+ EELEC = -21241.2884 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.1717
+ Density = 0.9881
+ DV/DL = -74.4991
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.82 PRESS = 0.0
+ Etot = 81.3038 EKtot = 45.3258 EPtot = 66.8094
+ BOND = 4.1766 ANGLE = 3.8397 DIHED = 4.0764
+ 1-4 NB = 1.4625 1-4 EEL = 4.5883 VDWAALS = 69.7365
+ EELEC = 109.8659 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 383.5509
+ Density = 0.0063
+ DV/DL = 4.4731
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 297.95 PRESS = 0.0
+ Etot = -15532.5550 EKtot = 3535.3263 EPtot = -19067.8813
+ BOND = 21.4651 ANGLE = 23.7295 DIHED = 24.2262
+ 1-4 NB = 15.6353 1-4 EEL = -691.8741 VDWAALS = 2780.2252
+ EELEC = -21241.2884 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60041.1717
+ Density = 0.9881
+ DV/DL = -74.4991
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.82 PRESS = 0.0
+ Etot = 81.3038 EKtot = 45.3258 EPtot = 66.8094
+ BOND = 4.1766 ANGLE = 3.8397 DIHED = 4.0764
+ 1-4 NB = 1.4625 1-4 EEL = 4.5883 VDWAALS = 69.7365
+ EELEC = 109.8659 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 383.5509
+ Density = 0.0063
+ DV/DL = 4.4731
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 350000 TIME(PS) = 720.000 TEMP(K) = 3.82 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -73.7557
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -73.7557
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 296.43 PRESS = 0.0
+ Etot = -15618.6824 EKtot = 3517.2798 EPtot = -19135.9622
+ BOND = 26.6373 ANGLE = 22.6025 DIHED = 20.7453
+ 1-4 NB = 16.3057 1-4 EEL = -682.1682 VDWAALS = 2839.6752
+ EELEC = -21379.7599 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.3150
+ Density = 0.9916
+ DV/DL = -65.5629
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 351000 TIME(PS) = 722.000 TEMP(K) = 296.43 PRESS = 0.0
+ Etot = -15618.6824 EKtot = 3517.2798 EPtot = -19135.9622
+ BOND = 26.6373 ANGLE = 22.6025 DIHED = 20.7453
+ 1-4 NB = 16.3057 1-4 EEL = -682.1682 VDWAALS = 2839.6752
+ EELEC = -21379.7599 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59827.3150
+ Density = 0.9916
+ DV/DL = -65.5629
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 291.08 PRESS = 0.0
+ Etot = -15622.0046 EKtot = 3453.7617 EPtot = -19075.7663
+ BOND = 19.2853 ANGLE = 23.2899 DIHED = 23.9282
+ 1-4 NB = 15.6494 1-4 EEL = -690.9832 VDWAALS = 2653.0894
+ EELEC = -21120.0254 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59676.9792
+ Density = 0.9941
+ DV/DL = -66.3346
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 352000 TIME(PS) = 724.000 TEMP(K) = 291.08 PRESS = 0.0
+ Etot = -15622.0046 EKtot = 3453.7617 EPtot = -19075.7663
+ BOND = 19.2853 ANGLE = 23.2899 DIHED = 23.9282
+ 1-4 NB = 15.6494 1-4 EEL = -690.9832 VDWAALS = 2653.0894
+ EELEC = -21120.0254 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59676.9792
+ Density = 0.9941
+ DV/DL = -66.3346
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 296.91 PRESS = 0.0
+ Etot = -15508.1447 EKtot = 3522.9707 EPtot = -19031.1154
+ BOND = 16.8165 ANGLE = 19.8942 DIHED = 23.9692
+ 1-4 NB = 14.6020 1-4 EEL = -678.9874 VDWAALS = 2746.8708
+ EELEC = -21174.2807 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60333.3261
+ Density = 0.9833
+ DV/DL = -75.3333
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 353000 TIME(PS) = 726.000 TEMP(K) = 296.91 PRESS = 0.0
+ Etot = -15508.1447 EKtot = 3522.9707 EPtot = -19031.1154
+ BOND = 16.8165 ANGLE = 19.8942 DIHED = 23.9692
+ 1-4 NB = 14.6020 1-4 EEL = -678.9874 VDWAALS = 2746.8708
+ EELEC = -21174.2807 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60333.3261
+ Density = 0.9833
+ DV/DL = -75.3333
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 300.53 PRESS = 0.0
+ Etot = -15463.8535 EKtot = 3565.8918 EPtot = -19029.7454
+ BOND = 25.5522 ANGLE = 33.0559 DIHED = 23.0664
+ 1-4 NB = 13.2364 1-4 EEL = -682.3299 VDWAALS = 2877.8251
+ EELEC = -21320.1515 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.5500
+ Density = 0.9911
+ DV/DL = -70.9151
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 354000 TIME(PS) = 728.000 TEMP(K) = 300.53 PRESS = 0.0
+ Etot = -15463.8535 EKtot = 3565.8918 EPtot = -19029.7454
+ BOND = 25.5522 ANGLE = 33.0559 DIHED = 23.0664
+ 1-4 NB = 13.2364 1-4 EEL = -682.3299 VDWAALS = 2877.8251
+ EELEC = -21320.1515 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.5500
+ Density = 0.9911
+ DV/DL = -70.9151
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 299.24 PRESS = 0.0
+ Etot = -15532.0259 EKtot = 3550.6719 EPtot = -19082.6978
+ BOND = 23.8030 ANGLE = 29.7331 DIHED = 19.7586
+ 1-4 NB = 15.9393 1-4 EEL = -691.0484 VDWAALS = 2672.8964
+ EELEC = -21153.7797 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.3027
+ Density = 0.9921
+ DV/DL = -74.0281
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 355000 TIME(PS) = 730.000 TEMP(K) = 299.24 PRESS = 0.0
+ Etot = -15532.0259 EKtot = 3550.6719 EPtot = -19082.6978
+ BOND = 23.8030 ANGLE = 29.7331 DIHED = 19.7586
+ 1-4 NB = 15.9393 1-4 EEL = -691.0484 VDWAALS = 2672.8964
+ EELEC = -21153.7797 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59794.3027
+ Density = 0.9921
+ DV/DL = -74.0281
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 304.41 PRESS = 0.0
+ Etot = -15435.6965 EKtot = 3612.0164 EPtot = -19047.7128
+ BOND = 17.4424 ANGLE = 20.6030 DIHED = 20.5076
+ 1-4 NB = 14.7406 1-4 EEL = -683.4806 VDWAALS = 2835.7216
+ EELEC = -21273.2474 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.0344
+ Density = 0.9853
+ DV/DL = -66.8596
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 356000 TIME(PS) = 732.000 TEMP(K) = 304.41 PRESS = 0.0
+ Etot = -15435.6965 EKtot = 3612.0164 EPtot = -19047.7128
+ BOND = 17.4424 ANGLE = 20.6030 DIHED = 20.5076
+ 1-4 NB = 14.7406 1-4 EEL = -683.4806 VDWAALS = 2835.7216
+ EELEC = -21273.2474 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60206.0344
+ Density = 0.9853
+ DV/DL = -66.8596
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 297.16 PRESS = 0.0
+ Etot = -15644.5845 EKtot = 3526.0083 EPtot = -19170.5928
+ BOND = 17.6502 ANGLE = 22.8799 DIHED = 18.7470
+ 1-4 NB = 15.2589 1-4 EEL = -690.8302 VDWAALS = 2873.8921
+ EELEC = -21428.1907 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59847.5979
+ Density = 0.9912
+ DV/DL = -73.6865
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 357000 TIME(PS) = 734.000 TEMP(K) = 297.16 PRESS = 0.0
+ Etot = -15644.5845 EKtot = 3526.0083 EPtot = -19170.5928
+ BOND = 17.6502 ANGLE = 22.8799 DIHED = 18.7470
+ 1-4 NB = 15.2589 1-4 EEL = -690.8302 VDWAALS = 2873.8921
+ EELEC = -21428.1907 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59847.5979
+ Density = 0.9912
+ DV/DL = -73.6865
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 297.73 PRESS = 0.0
+ Etot = -15636.3434 EKtot = 3532.7517 EPtot = -19169.0951
+ BOND = 27.2342 ANGLE = 17.9075 DIHED = 20.5161
+ 1-4 NB = 13.6114 1-4 EEL = -689.4918 VDWAALS = 2947.8716
+ EELEC = -21506.7442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.9306
+ Density = 0.9888
+ DV/DL = -73.4919
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 358000 TIME(PS) = 736.000 TEMP(K) = 297.73 PRESS = 0.0
+ Etot = -15636.3434 EKtot = 3532.7517 EPtot = -19169.0951
+ BOND = 27.2342 ANGLE = 17.9075 DIHED = 20.5161
+ 1-4 NB = 13.6114 1-4 EEL = -689.4918 VDWAALS = 2947.8716
+ EELEC = -21506.7442 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59996.9306
+ Density = 0.9888
+ DV/DL = -73.4919
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 299.59 PRESS = 0.0
+ Etot = -15511.7556 EKtot = 3554.7778 EPtot = -19066.5334
+ BOND = 26.3544 ANGLE = 22.3862 DIHED = 17.5478
+ 1-4 NB = 17.3589 1-4 EEL = -685.1976 VDWAALS = 2899.5498
+ EELEC = -21364.5328 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.1650
+ Density = 0.9913
+ DV/DL = -70.9412
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 359000 TIME(PS) = 738.000 TEMP(K) = 299.59 PRESS = 0.0
+ Etot = -15511.7556 EKtot = 3554.7778 EPtot = -19066.5334
+ BOND = 26.3544 ANGLE = 22.3862 DIHED = 17.5478
+ 1-4 NB = 17.3589 1-4 EEL = -685.1976 VDWAALS = 2899.5498
+ EELEC = -21364.5328 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59846.1650
+ Density = 0.9913
+ DV/DL = -70.9412
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 287.83 PRESS = 0.0
+ Etot = -15665.5351 EKtot = 3415.2393 EPtot = -19080.7743
+ BOND = 24.0757 ANGLE = 31.3144 DIHED = 22.0409
+ 1-4 NB = 10.9281 1-4 EEL = -676.8264 VDWAALS = 2876.3334
+ EELEC = -21368.6405 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59763.5187
+ Density = 0.9926
+ DV/DL = -80.9233
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 360000 TIME(PS) = 740.000 TEMP(K) = 287.83 PRESS = 0.0
+ Etot = -15665.5351 EKtot = 3415.2393 EPtot = -19080.7743
+ BOND = 24.0757 ANGLE = 31.3144 DIHED = 22.0409
+ 1-4 NB = 10.9281 1-4 EEL = -676.8264 VDWAALS = 2876.3334
+ EELEC = -21368.6405 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59763.5187
+ Density = 0.9926
+ DV/DL = -80.9233
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 298.66 PRESS = 0.0
+ Etot = -15496.9394 EKtot = 3543.7720 EPtot = -19040.7114
+ BOND = 19.5502 ANGLE = 27.1370 DIHED = 26.2487
+ 1-4 NB = 14.3360 1-4 EEL = -688.2297 VDWAALS = 2724.9720
+ EELEC = -21164.7256 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.8805
+ Density = 0.9865
+ DV/DL = -74.4312
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 361000 TIME(PS) = 742.000 TEMP(K) = 298.66 PRESS = 0.0
+ Etot = -15496.9394 EKtot = 3543.7720 EPtot = -19040.7114
+ BOND = 19.5502 ANGLE = 27.1370 DIHED = 26.2487
+ 1-4 NB = 14.3360 1-4 EEL = -688.2297 VDWAALS = 2724.9720
+ EELEC = -21164.7256 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60134.8805
+ Density = 0.9865
+ DV/DL = -74.4312
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 298.89 PRESS = 0.0
+ Etot = -15603.8653 EKtot = 3546.4285 EPtot = -19150.2937
+ BOND = 27.0487 ANGLE = 22.7764 DIHED = 23.8785
+ 1-4 NB = 17.5814 1-4 EEL = -689.3518 VDWAALS = 2789.1780
+ EELEC = -21341.4049 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60129.8960
+ Density = 0.9866
+ DV/DL = -70.3235
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 362000 TIME(PS) = 744.000 TEMP(K) = 298.89 PRESS = 0.0
+ Etot = -15603.8653 EKtot = 3546.4285 EPtot = -19150.2937
+ BOND = 27.0487 ANGLE = 22.7764 DIHED = 23.8785
+ 1-4 NB = 17.5814 1-4 EEL = -689.3518 VDWAALS = 2789.1780
+ EELEC = -21341.4049 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60129.8960
+ Density = 0.9866
+ DV/DL = -70.3235
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 298.18 PRESS = 0.0
+ Etot = -15650.9561 EKtot = 3538.1113 EPtot = -19189.0674
+ BOND = 20.4941 ANGLE = 21.6487 DIHED = 29.0668
+ 1-4 NB = 16.0485 1-4 EEL = -697.2931 VDWAALS = 2724.9538
+ EELEC = -21303.9860 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60226.2225
+ Density = 0.9850
+ DV/DL = -76.2678
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 363000 TIME(PS) = 746.000 TEMP(K) = 298.18 PRESS = 0.0
+ Etot = -15650.9561 EKtot = 3538.1113 EPtot = -19189.0674
+ BOND = 20.4941 ANGLE = 21.6487 DIHED = 29.0668
+ 1-4 NB = 16.0485 1-4 EEL = -697.2931 VDWAALS = 2724.9538
+ EELEC = -21303.9860 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60226.2225
+ Density = 0.9850
+ DV/DL = -76.2678
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 300.66 PRESS = 0.0
+ Etot = -15496.0603 EKtot = 3567.5300 EPtot = -19063.5904
+ BOND = 23.8683 ANGLE = 27.2029 DIHED = 17.3698
+ 1-4 NB = 13.8484 1-4 EEL = -686.2505 VDWAALS = 2823.5303
+ EELEC = -21283.1595 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60425.5321
+ Density = 0.9818
+ DV/DL = -72.7823
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 364000 TIME(PS) = 748.000 TEMP(K) = 300.66 PRESS = 0.0
+ Etot = -15496.0603 EKtot = 3567.5300 EPtot = -19063.5904
+ BOND = 23.8683 ANGLE = 27.2029 DIHED = 17.3698
+ 1-4 NB = 13.8484 1-4 EEL = -686.2505 VDWAALS = 2823.5303
+ EELEC = -21283.1595 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60425.5321
+ Density = 0.9818
+ DV/DL = -72.7823
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 291.75 PRESS = 0.0
+ Etot = -15591.6421 EKtot = 3461.7727 EPtot = -19053.4148
+ BOND = 16.6891 ANGLE = 18.1068 DIHED = 20.5496
+ 1-4 NB = 14.6235 1-4 EEL = -690.2714 VDWAALS = 2867.4800
+ EELEC = -21300.5924 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.9358
+ Density = 0.9837
+ DV/DL = -79.1754
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 365000 TIME(PS) = 750.000 TEMP(K) = 291.75 PRESS = 0.0
+ Etot = -15591.6421 EKtot = 3461.7727 EPtot = -19053.4148
+ BOND = 16.6891 ANGLE = 18.1068 DIHED = 20.5496
+ 1-4 NB = 14.6235 1-4 EEL = -690.2714 VDWAALS = 2867.4800
+ EELEC = -21300.5924 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60304.9358
+ Density = 0.9837
+ DV/DL = -79.1754
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 300.34 PRESS = 0.0
+ Etot = -15492.9391 EKtot = 3563.6633 EPtot = -19056.6024
+ BOND = 25.3261 ANGLE = 21.9625 DIHED = 26.8656
+ 1-4 NB = 14.0864 1-4 EEL = -691.8799 VDWAALS = 2694.9981
+ EELEC = -21147.9612 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.6397
+ Density = 0.9878
+ DV/DL = -75.5900
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 366000 TIME(PS) = 752.000 TEMP(K) = 300.34 PRESS = 0.0
+ Etot = -15492.9391 EKtot = 3563.6633 EPtot = -19056.6024
+ BOND = 25.3261 ANGLE = 21.9625 DIHED = 26.8656
+ 1-4 NB = 14.0864 1-4 EEL = -691.8799 VDWAALS = 2694.9981
+ EELEC = -21147.9612 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.6397
+ Density = 0.9878
+ DV/DL = -75.5900
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 297.99 PRESS = 0.0
+ Etot = -15461.2973 EKtot = 3535.8052 EPtot = -18997.1025
+ BOND = 18.0127 ANGLE = 20.8386 DIHED = 25.0946
+ 1-4 NB = 14.7241 1-4 EEL = -688.9147 VDWAALS = 2726.7725
+ EELEC = -21113.6303 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.0852
+ Density = 0.9878
+ DV/DL = -73.9003
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 367000 TIME(PS) = 754.000 TEMP(K) = 297.99 PRESS = 0.0
+ Etot = -15461.2973 EKtot = 3535.8052 EPtot = -18997.1025
+ BOND = 18.0127 ANGLE = 20.8386 DIHED = 25.0946
+ 1-4 NB = 14.7241 1-4 EEL = -688.9147 VDWAALS = 2726.7725
+ EELEC = -21113.6303 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60054.0852
+ Density = 0.9878
+ DV/DL = -73.9003
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 291.50 PRESS = 0.0
+ Etot = -15566.8329 EKtot = 3458.8040 EPtot = -19025.6369
+ BOND = 20.7834 ANGLE = 27.3132 DIHED = 24.0490
+ 1-4 NB = 16.1980 1-4 EEL = -685.0634 VDWAALS = 2834.5212
+ EELEC = -21263.4384 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.7191
+ Density = 0.9887
+ DV/DL = -69.6148
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 368000 TIME(PS) = 756.000 TEMP(K) = 291.50 PRESS = 0.0
+ Etot = -15566.8329 EKtot = 3458.8040 EPtot = -19025.6369
+ BOND = 20.7834 ANGLE = 27.3132 DIHED = 24.0490
+ 1-4 NB = 16.1980 1-4 EEL = -685.0634 VDWAALS = 2834.5212
+ EELEC = -21263.4384 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59998.7191
+ Density = 0.9887
+ DV/DL = -69.6148
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 296.15 PRESS = 0.0
+ Etot = -15602.4007 EKtot = 3513.9858 EPtot = -19116.3866
+ BOND = 17.7849 ANGLE = 19.6035 DIHED = 20.3718
+ 1-4 NB = 15.3012 1-4 EEL = -688.3354 VDWAALS = 2775.0618
+ EELEC = -21276.1744 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60271.8784
+ Density = 0.9843
+ DV/DL = -75.0360
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 369000 TIME(PS) = 758.000 TEMP(K) = 296.15 PRESS = 0.0
+ Etot = -15602.4007 EKtot = 3513.9858 EPtot = -19116.3866
+ BOND = 17.7849 ANGLE = 19.6035 DIHED = 20.3718
+ 1-4 NB = 15.3012 1-4 EEL = -688.3354 VDWAALS = 2775.0618
+ EELEC = -21276.1744 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60271.8784
+ Density = 0.9843
+ DV/DL = -75.0360
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 296.29 PRESS = 0.0
+ Etot = -15520.1158 EKtot = 3515.6082 EPtot = -19035.7239
+ BOND = 27.6399 ANGLE = 30.0851 DIHED = 20.5162
+ 1-4 NB = 16.9911 1-4 EEL = -691.4466 VDWAALS = 2857.7525
+ EELEC = -21297.2622 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59586.5774
+ Density = 0.9956
+ DV/DL = -76.6948
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 370000 TIME(PS) = 760.000 TEMP(K) = 296.29 PRESS = 0.0
+ Etot = -15520.1158 EKtot = 3515.6082 EPtot = -19035.7239
+ BOND = 27.6399 ANGLE = 30.0851 DIHED = 20.5162
+ 1-4 NB = 16.9911 1-4 EEL = -691.4466 VDWAALS = 2857.7525
+ EELEC = -21297.2622 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59586.5774
+ Density = 0.9956
+ DV/DL = -76.6948
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 297.80 PRESS = 0.0
+ Etot = -15446.5369 EKtot = 3533.5522 EPtot = -18980.0892
+ BOND = 22.4364 ANGLE = 28.4227 DIHED = 15.9625
+ 1-4 NB = 16.2375 1-4 EEL = -694.2330 VDWAALS = 2720.9940
+ EELEC = -21089.9094 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60139.6865
+ Density = 0.9864
+ DV/DL = -67.9308
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 371000 TIME(PS) = 762.000 TEMP(K) = 297.80 PRESS = 0.0
+ Etot = -15446.5369 EKtot = 3533.5522 EPtot = -18980.0892
+ BOND = 22.4364 ANGLE = 28.4227 DIHED = 15.9625
+ 1-4 NB = 16.2375 1-4 EEL = -694.2330 VDWAALS = 2720.9940
+ EELEC = -21089.9094 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60139.6865
+ Density = 0.9864
+ DV/DL = -67.9308
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 291.55 PRESS = 0.0
+ Etot = -15681.5751 EKtot = 3459.4001 EPtot = -19140.9752
+ BOND = 19.7293 ANGLE = 20.5329 DIHED = 21.3791
+ 1-4 NB = 14.6054 1-4 EEL = -688.1230 VDWAALS = 2855.2706
+ EELEC = -21384.3695 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59849.5301
+ Density = 0.9912
+ DV/DL = -75.0468
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 372000 TIME(PS) = 764.000 TEMP(K) = 291.55 PRESS = 0.0
+ Etot = -15681.5751 EKtot = 3459.4001 EPtot = -19140.9752
+ BOND = 19.7293 ANGLE = 20.5329 DIHED = 21.3791
+ 1-4 NB = 14.6054 1-4 EEL = -688.1230 VDWAALS = 2855.2706
+ EELEC = -21384.3695 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59849.5301
+ Density = 0.9912
+ DV/DL = -75.0468
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 293.39 PRESS = 0.0
+ Etot = -15534.2285 EKtot = 3481.2588 EPtot = -19015.4873
+ BOND = 22.6449 ANGLE = 32.3950 DIHED = 27.7378
+ 1-4 NB = 13.8176 1-4 EEL = -682.9216 VDWAALS = 2734.2914
+ EELEC = -21163.4525 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.4750
+ Density = 0.9874
+ DV/DL = -80.0413
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 373000 TIME(PS) = 766.000 TEMP(K) = 293.39 PRESS = 0.0
+ Etot = -15534.2285 EKtot = 3481.2588 EPtot = -19015.4873
+ BOND = 22.6449 ANGLE = 32.3950 DIHED = 27.7378
+ 1-4 NB = 13.8176 1-4 EEL = -682.9216 VDWAALS = 2734.2914
+ EELEC = -21163.4525 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.4750
+ Density = 0.9874
+ DV/DL = -80.0413
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 303.17 PRESS = 0.0
+ Etot = -15455.8546 EKtot = 3597.3054 EPtot = -19053.1600
+ BOND = 22.8398 ANGLE = 27.6195 DIHED = 24.7679
+ 1-4 NB = 16.7320 1-4 EEL = -693.4819 VDWAALS = 2846.7763
+ EELEC = -21298.4136 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59980.2607
+ Density = 0.9890
+ DV/DL = -80.1312
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 374000 TIME(PS) = 768.000 TEMP(K) = 303.17 PRESS = 0.0
+ Etot = -15455.8546 EKtot = 3597.3054 EPtot = -19053.1600
+ BOND = 22.8398 ANGLE = 27.6195 DIHED = 24.7679
+ 1-4 NB = 16.7320 1-4 EEL = -693.4819 VDWAALS = 2846.7763
+ EELEC = -21298.4136 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59980.2607
+ Density = 0.9890
+ DV/DL = -80.1312
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 299.17 PRESS = 0.0
+ Etot = -15493.2465 EKtot = 3549.7883 EPtot = -19043.0348
+ BOND = 21.6195 ANGLE = 23.9766 DIHED = 28.1873
+ 1-4 NB = 13.1259 1-4 EEL = -684.1883 VDWAALS = 2684.0401
+ EELEC = -21129.7959 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.8481
+ Density = 0.9905
+ DV/DL = -63.1877
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 375000 TIME(PS) = 770.000 TEMP(K) = 299.17 PRESS = 0.0
+ Etot = -15493.2465 EKtot = 3549.7883 EPtot = -19043.0348
+ BOND = 21.6195 ANGLE = 23.9766 DIHED = 28.1873
+ 1-4 NB = 13.1259 1-4 EEL = -684.1883 VDWAALS = 2684.0401
+ EELEC = -21129.7959 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59893.8481
+ Density = 0.9905
+ DV/DL = -63.1877
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 301.71 PRESS = 0.0
+ Etot = -15525.9544 EKtot = 3579.9995 EPtot = -19105.9539
+ BOND = 24.5484 ANGLE = 20.0858 DIHED = 28.5606
+ 1-4 NB = 17.6872 1-4 EEL = -700.5323 VDWAALS = 2801.7879
+ EELEC = -21298.0916 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.0516
+ Density = 0.9855
+ DV/DL = -68.9708
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 376000 TIME(PS) = 772.000 TEMP(K) = 301.71 PRESS = 0.0
+ Etot = -15525.9544 EKtot = 3579.9995 EPtot = -19105.9539
+ BOND = 24.5484 ANGLE = 20.0858 DIHED = 28.5606
+ 1-4 NB = 17.6872 1-4 EEL = -700.5323 VDWAALS = 2801.7879
+ EELEC = -21298.0916 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60196.0516
+ Density = 0.9855
+ DV/DL = -68.9708
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 299.82 PRESS = 0.0
+ Etot = -15461.3441 EKtot = 3557.5400 EPtot = -19018.8841
+ BOND = 24.3731 ANGLE = 19.8694 DIHED = 24.8704
+ 1-4 NB = 18.1813 1-4 EEL = -700.7021 VDWAALS = 2758.6418
+ EELEC = -21164.1180 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.3792
+ Density = 0.9841
+ DV/DL = -77.2650
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 377000 TIME(PS) = 774.000 TEMP(K) = 299.82 PRESS = 0.0
+ Etot = -15461.3441 EKtot = 3557.5400 EPtot = -19018.8841
+ BOND = 24.3731 ANGLE = 19.8694 DIHED = 24.8704
+ 1-4 NB = 18.1813 1-4 EEL = -700.7021 VDWAALS = 2758.6418
+ EELEC = -21164.1180 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.3792
+ Density = 0.9841
+ DV/DL = -77.2650
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 288.31 PRESS = 0.0
+ Etot = -15624.7147 EKtot = 3421.0066 EPtot = -19045.7213
+ BOND = 23.6721 ANGLE = 21.8388 DIHED = 27.6959
+ 1-4 NB = 17.6664 1-4 EEL = -688.9334 VDWAALS = 2707.1102
+ EELEC = -21154.7712 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59772.6192
+ Density = 0.9925
+ DV/DL = -69.3588
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 378000 TIME(PS) = 776.000 TEMP(K) = 288.31 PRESS = 0.0
+ Etot = -15624.7147 EKtot = 3421.0066 EPtot = -19045.7213
+ BOND = 23.6721 ANGLE = 21.8388 DIHED = 27.6959
+ 1-4 NB = 17.6664 1-4 EEL = -688.9334 VDWAALS = 2707.1102
+ EELEC = -21154.7712 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59772.6192
+ Density = 0.9925
+ DV/DL = -69.3588
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 295.71 PRESS = 0.0
+ Etot = -15592.1456 EKtot = 3508.7056 EPtot = -19100.8512
+ BOND = 16.2164 ANGLE = 22.2930 DIHED = 22.1044
+ 1-4 NB = 15.5781 1-4 EEL = -689.2778 VDWAALS = 2806.7948
+ EELEC = -21294.5600 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.0762
+ Density = 0.9904
+ DV/DL = -74.8906
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 379000 TIME(PS) = 778.000 TEMP(K) = 295.71 PRESS = 0.0
+ Etot = -15592.1456 EKtot = 3508.7056 EPtot = -19100.8512
+ BOND = 16.2164 ANGLE = 22.2930 DIHED = 22.1044
+ 1-4 NB = 15.5781 1-4 EEL = -689.2778 VDWAALS = 2806.7948
+ EELEC = -21294.5600 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.0762
+ Density = 0.9904
+ DV/DL = -74.8906
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 303.45 PRESS = 0.0
+ Etot = -15477.0571 EKtot = 3600.6152 EPtot = -19077.6723
+ BOND = 16.9392 ANGLE = 29.5003 DIHED = 17.3097
+ 1-4 NB = 16.9388 1-4 EEL = -690.3282 VDWAALS = 2743.3821
+ EELEC = -21211.4142 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.0689
+ Density = 0.9892
+ DV/DL = -74.4681
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 380000 TIME(PS) = 780.000 TEMP(K) = 303.45 PRESS = 0.0
+ Etot = -15477.0571 EKtot = 3600.6152 EPtot = -19077.6723
+ BOND = 16.9392 ANGLE = 29.5003 DIHED = 17.3097
+ 1-4 NB = 16.9388 1-4 EEL = -690.3282 VDWAALS = 2743.3821
+ EELEC = -21211.4142 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59970.0689
+ Density = 0.9892
+ DV/DL = -74.4681
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 302.52 PRESS = 0.0
+ Etot = -15401.6607 EKtot = 3589.5596 EPtot = -18991.2203
+ BOND = 22.3732 ANGLE = 23.0422 DIHED = 23.6321
+ 1-4 NB = 13.9315 1-4 EEL = -685.7574 VDWAALS = 2781.2258
+ EELEC = -21169.6677 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.9804
+ Density = 0.9870
+ DV/DL = -70.1417
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 381000 TIME(PS) = 782.000 TEMP(K) = 302.52 PRESS = 0.0
+ Etot = -15401.6607 EKtot = 3589.5596 EPtot = -18991.2203
+ BOND = 22.3732 ANGLE = 23.0422 DIHED = 23.6321
+ 1-4 NB = 13.9315 1-4 EEL = -685.7574 VDWAALS = 2781.2258
+ EELEC = -21169.6677 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60103.9804
+ Density = 0.9870
+ DV/DL = -70.1417
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 299.08 PRESS = 0.0
+ Etot = -15406.6421 EKtot = 3548.7769 EPtot = -18955.4189
+ BOND = 17.5490 ANGLE = 26.6043 DIHED = 28.5235
+ 1-4 NB = 15.0520 1-4 EEL = -698.5139 VDWAALS = 2697.0038
+ EELEC = -21041.6376 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60135.1662
+ Density = 0.9865
+ DV/DL = -77.7322
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 382000 TIME(PS) = 784.000 TEMP(K) = 299.08 PRESS = 0.0
+ Etot = -15406.6421 EKtot = 3548.7769 EPtot = -18955.4189
+ BOND = 17.5490 ANGLE = 26.6043 DIHED = 28.5235
+ 1-4 NB = 15.0520 1-4 EEL = -698.5139 VDWAALS = 2697.0038
+ EELEC = -21041.6376 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60135.1662
+ Density = 0.9865
+ DV/DL = -77.7322
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 293.86 PRESS = 0.0
+ Etot = -15569.6735 EKtot = 3486.7715 EPtot = -19056.4450
+ BOND = 24.5852 ANGLE = 21.0569 DIHED = 27.9517
+ 1-4 NB = 14.5866 1-4 EEL = -691.7152 VDWAALS = 2782.6163
+ EELEC = -21235.5265 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.6692
+ Density = 0.9885
+ DV/DL = -78.6054
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 383000 TIME(PS) = 786.000 TEMP(K) = 293.86 PRESS = 0.0
+ Etot = -15569.6735 EKtot = 3486.7715 EPtot = -19056.4450
+ BOND = 24.5852 ANGLE = 21.0569 DIHED = 27.9517
+ 1-4 NB = 14.5866 1-4 EEL = -691.7152 VDWAALS = 2782.6163
+ EELEC = -21235.5265 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60012.6692
+ Density = 0.9885
+ DV/DL = -78.6054
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 297.72 PRESS = 0.0
+ Etot = -15542.2722 EKtot = 3532.6572 EPtot = -19074.9294
+ BOND = 19.5633 ANGLE = 23.8731 DIHED = 32.5358
+ 1-4 NB = 17.7042 1-4 EEL = -696.9955 VDWAALS = 2820.1835
+ EELEC = -21291.7938 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59867.9383
+ Density = 0.9909
+ DV/DL = -71.0489
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 384000 TIME(PS) = 788.000 TEMP(K) = 297.72 PRESS = 0.0
+ Etot = -15542.2722 EKtot = 3532.6572 EPtot = -19074.9294
+ BOND = 19.5633 ANGLE = 23.8731 DIHED = 32.5358
+ 1-4 NB = 17.7042 1-4 EEL = -696.9955 VDWAALS = 2820.1835
+ EELEC = -21291.7938 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59867.9383
+ Density = 0.9909
+ DV/DL = -71.0489
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 301.80 PRESS = 0.0
+ Etot = -15499.2305 EKtot = 3581.0205 EPtot = -19080.2510
+ BOND = 14.8925 ANGLE = 20.8775 DIHED = 18.1454
+ 1-4 NB = 16.9298 1-4 EEL = -697.0795 VDWAALS = 2762.0583
+ EELEC = -21216.0752 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59833.3696
+ Density = 0.9915
+ DV/DL = -81.7033
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 385000 TIME(PS) = 790.000 TEMP(K) = 301.80 PRESS = 0.0
+ Etot = -15499.2305 EKtot = 3581.0205 EPtot = -19080.2510
+ BOND = 14.8925 ANGLE = 20.8775 DIHED = 18.1454
+ 1-4 NB = 16.9298 1-4 EEL = -697.0795 VDWAALS = 2762.0583
+ EELEC = -21216.0752 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59833.3696
+ Density = 0.9915
+ DV/DL = -81.7033
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 294.29 PRESS = 0.0
+ Etot = -15563.0836 EKtot = 3491.8716 EPtot = -19054.9552
+ BOND = 19.4789 ANGLE = 21.5369 DIHED = 22.2369
+ 1-4 NB = 16.3381 1-4 EEL = -685.2390 VDWAALS = 2709.0803
+ EELEC = -21158.3873 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.3107
+ Density = 0.9875
+ DV/DL = -76.0457
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 386000 TIME(PS) = 792.000 TEMP(K) = 294.29 PRESS = 0.0
+ Etot = -15563.0836 EKtot = 3491.8716 EPtot = -19054.9552
+ BOND = 19.4789 ANGLE = 21.5369 DIHED = 22.2369
+ 1-4 NB = 16.3381 1-4 EEL = -685.2390 VDWAALS = 2709.0803
+ EELEC = -21158.3873 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60076.3107
+ Density = 0.9875
+ DV/DL = -76.0457
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 297.80 PRESS = 0.0
+ Etot = -15579.9178 EKtot = 3533.5793 EPtot = -19113.4971
+ BOND = 27.1952 ANGLE = 18.9618 DIHED = 26.7819
+ 1-4 NB = 18.7109 1-4 EEL = -695.2473 VDWAALS = 2878.7212
+ EELEC = -21388.6207 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.1852
+ Density = 0.9878
+ DV/DL = -75.7399
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 387000 TIME(PS) = 794.000 TEMP(K) = 297.80 PRESS = 0.0
+ Etot = -15579.9178 EKtot = 3533.5793 EPtot = -19113.4971
+ BOND = 27.1952 ANGLE = 18.9618 DIHED = 26.7819
+ 1-4 NB = 18.7109 1-4 EEL = -695.2473 VDWAALS = 2878.7212
+ EELEC = -21388.6207 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60057.1852
+ Density = 0.9878
+ DV/DL = -75.7399
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 294.12 PRESS = 0.0
+ Etot = -15589.2291 EKtot = 3489.8311 EPtot = -19079.0601
+ BOND = 21.7771 ANGLE = 29.9104 DIHED = 24.5464
+ 1-4 NB = 14.3254 1-4 EEL = -693.5221 VDWAALS = 2792.0153
+ EELEC = -21268.1127 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.2187
+ Density = 0.9874
+ DV/DL = -71.0027
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 388000 TIME(PS) = 796.000 TEMP(K) = 294.12 PRESS = 0.0
+ Etot = -15589.2291 EKtot = 3489.8311 EPtot = -19079.0601
+ BOND = 21.7771 ANGLE = 29.9104 DIHED = 24.5464
+ 1-4 NB = 14.3254 1-4 EEL = -693.5221 VDWAALS = 2792.0153
+ EELEC = -21268.1127 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60080.2187
+ Density = 0.9874
+ DV/DL = -71.0027
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 299.66 PRESS = 0.0
+ Etot = -15475.7061 EKtot = 3555.5732 EPtot = -19031.2793
+ BOND = 23.2880 ANGLE = 27.8766 DIHED = 25.1159
+ 1-4 NB = 15.4848 1-4 EEL = -697.6038 VDWAALS = 2856.3993
+ EELEC = -21281.8402 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.1937
+ Density = 0.9899
+ DV/DL = -74.8423
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 389000 TIME(PS) = 798.000 TEMP(K) = 299.66 PRESS = 0.0
+ Etot = -15475.7061 EKtot = 3555.5732 EPtot = -19031.2793
+ BOND = 23.2880 ANGLE = 27.8766 DIHED = 25.1159
+ 1-4 NB = 15.4848 1-4 EEL = -697.6038 VDWAALS = 2856.3993
+ EELEC = -21281.8402 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59929.1937
+ Density = 0.9899
+ DV/DL = -74.8423
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 291.12 PRESS = 0.0
+ Etot = -15644.6428 EKtot = 3454.2727 EPtot = -19098.9155
+ BOND = 20.5075 ANGLE = 25.7802 DIHED = 27.7053
+ 1-4 NB = 16.7062 1-4 EEL = -693.6517 VDWAALS = 2806.8771
+ EELEC = -21302.8401 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.1257
+ Density = 0.9901
+ DV/DL = -72.3155
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 390000 TIME(PS) = 800.000 TEMP(K) = 291.12 PRESS = 0.0
+ Etot = -15644.6428 EKtot = 3454.2727 EPtot = -19098.9155
+ BOND = 20.5075 ANGLE = 25.7802 DIHED = 27.7053
+ 1-4 NB = 16.7062 1-4 EEL = -693.6517 VDWAALS = 2806.8771
+ EELEC = -21302.8401 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59918.1257
+ Density = 0.9901
+ DV/DL = -72.3155
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 297.82 PRESS = 0.0
+ Etot = -15658.0567 EKtot = 3533.7859 EPtot = -19191.8426
+ BOND = 21.6658 ANGLE = 19.6023 DIHED = 26.0668
+ 1-4 NB = 16.3521 1-4 EEL = -685.2939 VDWAALS = 2827.5949
+ EELEC = -21417.8306 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59832.2629
+ Density = 0.9915
+ DV/DL = -74.0144
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 391000 TIME(PS) = 802.000 TEMP(K) = 297.82 PRESS = 0.0
+ Etot = -15658.0567 EKtot = 3533.7859 EPtot = -19191.8426
+ BOND = 21.6658 ANGLE = 19.6023 DIHED = 26.0668
+ 1-4 NB = 16.3521 1-4 EEL = -685.2939 VDWAALS = 2827.5949
+ EELEC = -21417.8306 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59832.2629
+ Density = 0.9915
+ DV/DL = -74.0144
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 297.56 PRESS = 0.0
+ Etot = -15579.0292 EKtot = 3530.6489 EPtot = -19109.6782
+ BOND = 22.6954 ANGLE = 23.9548 DIHED = 24.9154
+ 1-4 NB = 14.6951 1-4 EEL = -689.1852 VDWAALS = 2752.5405
+ EELEC = -21259.2942 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.5768
+ Density = 0.9869
+ DV/DL = -82.9170
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 392000 TIME(PS) = 804.000 TEMP(K) = 297.56 PRESS = 0.0
+ Etot = -15579.0292 EKtot = 3530.6489 EPtot = -19109.6782
+ BOND = 22.6954 ANGLE = 23.9548 DIHED = 24.9154
+ 1-4 NB = 14.6951 1-4 EEL = -689.1852 VDWAALS = 2752.5405
+ EELEC = -21259.2942 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60109.5768
+ Density = 0.9869
+ DV/DL = -82.9170
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 295.66 PRESS = 0.0
+ Etot = -15545.8780 EKtot = 3508.2070 EPtot = -19054.0850
+ BOND = 17.1952 ANGLE = 27.6498 DIHED = 25.1231
+ 1-4 NB = 14.6131 1-4 EEL = -692.2511 VDWAALS = 2749.9667
+ EELEC = -21196.3819 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.4390
+ Density = 0.9891
+ DV/DL = -69.8032
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 393000 TIME(PS) = 806.000 TEMP(K) = 295.66 PRESS = 0.0
+ Etot = -15545.8780 EKtot = 3508.2070 EPtot = -19054.0850
+ BOND = 17.1952 ANGLE = 27.6498 DIHED = 25.1231
+ 1-4 NB = 14.6131 1-4 EEL = -692.2511 VDWAALS = 2749.9667
+ EELEC = -21196.3819 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59976.4390
+ Density = 0.9891
+ DV/DL = -69.8032
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 292.39 PRESS = 0.0
+ Etot = -15733.0712 EKtot = 3469.3857 EPtot = -19202.4569
+ BOND = 21.4063 ANGLE = 34.8884 DIHED = 27.2215
+ 1-4 NB = 10.6886 1-4 EEL = -687.0314 VDWAALS = 2899.4984
+ EELEC = -21509.1288 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59469.0675
+ Density = 0.9976
+ DV/DL = -70.6062
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 394000 TIME(PS) = 808.000 TEMP(K) = 292.39 PRESS = 0.0
+ Etot = -15733.0712 EKtot = 3469.3857 EPtot = -19202.4569
+ BOND = 21.4063 ANGLE = 34.8884 DIHED = 27.2215
+ 1-4 NB = 10.6886 1-4 EEL = -687.0314 VDWAALS = 2899.4984
+ EELEC = -21509.1288 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59469.0675
+ Density = 0.9976
+ DV/DL = -70.6062
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 290.21 PRESS = 0.0
+ Etot = -15773.9914 EKtot = 3443.4595 EPtot = -19217.4509
+ BOND = 20.2028 ANGLE = 20.0531 DIHED = 28.2817
+ 1-4 NB = 12.6537 1-4 EEL = -681.0435 VDWAALS = 2709.0558
+ EELEC = -21326.6545 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.3760
+ Density = 0.9910
+ DV/DL = -80.5838
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 395000 TIME(PS) = 810.000 TEMP(K) = 290.21 PRESS = 0.0
+ Etot = -15773.9914 EKtot = 3443.4595 EPtot = -19217.4509
+ BOND = 20.2028 ANGLE = 20.0531 DIHED = 28.2817
+ 1-4 NB = 12.6537 1-4 EEL = -681.0435 VDWAALS = 2709.0558
+ EELEC = -21326.6545 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.3760
+ Density = 0.9910
+ DV/DL = -80.5838
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 301.92 PRESS = 0.0
+ Etot = -15611.3123 EKtot = 3582.4976 EPtot = -19193.8099
+ BOND = 24.1260 ANGLE = 23.9872 DIHED = 25.8956
+ 1-4 NB = 17.3362 1-4 EEL = -697.7502 VDWAALS = 2834.1145
+ EELEC = -21421.5192 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59830.2961
+ Density = 0.9915
+ DV/DL = -69.2266
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 396000 TIME(PS) = 812.000 TEMP(K) = 301.92 PRESS = 0.0
+ Etot = -15611.3123 EKtot = 3582.4976 EPtot = -19193.8099
+ BOND = 24.1260 ANGLE = 23.9872 DIHED = 25.8956
+ 1-4 NB = 17.3362 1-4 EEL = -697.7502 VDWAALS = 2834.1145
+ EELEC = -21421.5192 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59830.2961
+ Density = 0.9915
+ DV/DL = -69.2266
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 298.87 PRESS = 0.0
+ Etot = -15580.9005 EKtot = 3546.2109 EPtot = -19127.1115
+ BOND = 16.0529 ANGLE = 24.3249 DIHED = 28.0114
+ 1-4 NB = 16.2814 1-4 EEL = -689.3371 VDWAALS = 2820.7239
+ EELEC = -21343.1689 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59830.7572
+ Density = 0.9915
+ DV/DL = -75.2779
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 397000 TIME(PS) = 814.000 TEMP(K) = 298.87 PRESS = 0.0
+ Etot = -15580.9005 EKtot = 3546.2109 EPtot = -19127.1115
+ BOND = 16.0529 ANGLE = 24.3249 DIHED = 28.0114
+ 1-4 NB = 16.2814 1-4 EEL = -689.3371 VDWAALS = 2820.7239
+ EELEC = -21343.1689 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59830.7572
+ Density = 0.9915
+ DV/DL = -75.2779
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 293.02 PRESS = 0.0
+ Etot = -15592.3337 EKtot = 3476.7891 EPtot = -19069.1228
+ BOND = 24.6414 ANGLE = 26.8260 DIHED = 23.0478
+ 1-4 NB = 16.6307 1-4 EEL = -691.2019 VDWAALS = 2843.3997
+ EELEC = -21312.4665 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.4259
+ Density = 0.9876
+ DV/DL = -77.4242
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 398000 TIME(PS) = 816.000 TEMP(K) = 293.02 PRESS = 0.0
+ Etot = -15592.3337 EKtot = 3476.7891 EPtot = -19069.1228
+ BOND = 24.6414 ANGLE = 26.8260 DIHED = 23.0478
+ 1-4 NB = 16.6307 1-4 EEL = -691.2019 VDWAALS = 2843.3997
+ EELEC = -21312.4665 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60068.4259
+ Density = 0.9876
+ DV/DL = -77.4242
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 295.33 PRESS = 0.0
+ Etot = -15570.5294 EKtot = 3504.2678 EPtot = -19074.7972
+ BOND = 21.4591 ANGLE = 25.8644 DIHED = 21.2631
+ 1-4 NB = 17.8938 1-4 EEL = -694.7700 VDWAALS = 2675.6694
+ EELEC = -21142.1771 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60571.0628
+ Density = 0.9794
+ DV/DL = -73.7256
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 399000 TIME(PS) = 818.000 TEMP(K) = 295.33 PRESS = 0.0
+ Etot = -15570.5294 EKtot = 3504.2678 EPtot = -19074.7972
+ BOND = 21.4591 ANGLE = 25.8644 DIHED = 21.2631
+ 1-4 NB = 17.8938 1-4 EEL = -694.7700 VDWAALS = 2675.6694
+ EELEC = -21142.1771 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60571.0628
+ Density = 0.9794
+ DV/DL = -73.7256
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.51 PRESS = 0.0
+ Etot = -15426.2039 EKtot = 3541.9597 EPtot = -18968.1637
+ BOND = 23.6779 ANGLE = 25.0032 DIHED = 28.5315
+ 1-4 NB = 15.6663 1-4 EEL = -704.6010 VDWAALS = 2652.8763
+ EELEC = -21009.3178 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.3190
+ Density = 0.9913
+ DV/DL = -72.7483
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 298.51 PRESS = 0.0
+ Etot = -15426.2039 EKtot = 3541.9597 EPtot = -18968.1637
+ BOND = 23.6779 ANGLE = 25.0032 DIHED = 28.5315
+ 1-4 NB = 15.6663 1-4 EEL = -704.6010 VDWAALS = 2652.8763
+ EELEC = -21009.3178 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59845.3190
+ Density = 0.9913
+ DV/DL = -72.7483
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.13 PRESS = 0.0
+ Etot = -15557.2308 EKtot = 3525.6261 EPtot = -19082.8569
+ BOND = 21.1629 ANGLE = 24.0110 DIHED = 23.6612
+ 1-4 NB = 15.6668 1-4 EEL = -691.2597 VDWAALS = 2783.1583
+ EELEC = -21259.2573 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.4755
+ Density = 0.9887
+ DV/DL = -73.9566
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.97 PRESS = 0.0
+ Etot = 82.2291 EKtot = 47.0685 EPtot = 67.4258
+ BOND = 3.8948 ANGLE = 3.9456 DIHED = 3.8393
+ 1-4 NB = 1.5028 1-4 EEL = 4.4495 VDWAALS = 68.2844
+ EELEC = 109.0937 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 239.5999
+ Density = 0.0040
+ DV/DL = 4.3299
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 297.13 PRESS = 0.0
+ Etot = -15557.2308 EKtot = 3525.6261 EPtot = -19082.8569
+ BOND = 21.1629 ANGLE = 24.0110 DIHED = 23.6612
+ 1-4 NB = 15.6668 1-4 EEL = -691.2597 VDWAALS = 2783.1583
+ EELEC = -21259.2573 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60003.4755
+ Density = 0.9887
+ DV/DL = -73.9566
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.97 PRESS = 0.0
+ Etot = 82.2291 EKtot = 47.0685 EPtot = 67.4258
+ BOND = 3.8948 ANGLE = 3.9456 DIHED = 3.8393
+ 1-4 NB = 1.5028 1-4 EEL = 4.4495 VDWAALS = 68.2844
+ EELEC = 109.0937 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 239.5999
+ Density = 0.0040
+ DV/DL = 4.3299
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 400000 TIME(PS) = 820.000 TEMP(K) = 3.97 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -73.2168
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -73.2168
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 298.78 PRESS = 0.0
+ Etot = -15433.8209 EKtot = 3545.1970 EPtot = -18979.0179
+ BOND = 21.4344 ANGLE = 19.0375 DIHED = 31.2701
+ 1-4 NB = 21.2332 1-4 EEL = -695.4881 VDWAALS = 2861.6569
+ EELEC = -21238.1619 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.5797
+ Density = 0.9831
+ DV/DL = -83.5374
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 401000 TIME(PS) = 822.000 TEMP(K) = 298.78 PRESS = 0.0
+ Etot = -15433.8209 EKtot = 3545.1970 EPtot = -18979.0179
+ BOND = 21.4344 ANGLE = 19.0375 DIHED = 31.2701
+ 1-4 NB = 21.2332 1-4 EEL = -695.4881 VDWAALS = 2861.6569
+ EELEC = -21238.1619 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60340.5797
+ Density = 0.9831
+ DV/DL = -83.5374
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 294.94 PRESS = 0.0
+ Etot = -15581.7117 EKtot = 3499.6274 EPtot = -19081.3391
+ BOND = 23.1369 ANGLE = 32.8968 DIHED = 28.1704
+ 1-4 NB = 15.2160 1-4 EEL = -694.6769 VDWAALS = 2896.0847
+ EELEC = -21382.1670 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.9709
+ Density = 0.9918
+ DV/DL = -76.6230
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 402000 TIME(PS) = 824.000 TEMP(K) = 294.94 PRESS = 0.0
+ Etot = -15581.7117 EKtot = 3499.6274 EPtot = -19081.3391
+ BOND = 23.1369 ANGLE = 32.8968 DIHED = 28.1704
+ 1-4 NB = 15.2160 1-4 EEL = -694.6769 VDWAALS = 2896.0847
+ EELEC = -21382.1670 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59814.9709
+ Density = 0.9918
+ DV/DL = -76.6230
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 296.38 PRESS = 0.0
+ Etot = -15546.9027 EKtot = 3516.6870 EPtot = -19063.5897
+ BOND = 15.4978 ANGLE = 29.4507 DIHED = 32.1106
+ 1-4 NB = 15.2340 1-4 EEL = -687.7385 VDWAALS = 2757.5081
+ EELEC = -21225.6523 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60531.9190
+ Density = 0.9800
+ DV/DL = -77.9285
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 403000 TIME(PS) = 826.000 TEMP(K) = 296.38 PRESS = 0.0
+ Etot = -15546.9027 EKtot = 3516.6870 EPtot = -19063.5897
+ BOND = 15.4978 ANGLE = 29.4507 DIHED = 32.1106
+ 1-4 NB = 15.2340 1-4 EEL = -687.7385 VDWAALS = 2757.5081
+ EELEC = -21225.6523 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60531.9190
+ Density = 0.9800
+ DV/DL = -77.9285
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 295.45 PRESS = 0.0
+ Etot = -15546.7208 EKtot = 3505.6450 EPtot = -19052.3658
+ BOND = 31.9959 ANGLE = 14.9959 DIHED = 24.8263
+ 1-4 NB = 17.4277 1-4 EEL = -694.0577 VDWAALS = 2844.5390
+ EELEC = -21292.0929 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.5491
+ Density = 0.9854
+ DV/DL = -81.4630
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 404000 TIME(PS) = 828.000 TEMP(K) = 295.45 PRESS = 0.0
+ Etot = -15546.7208 EKtot = 3505.6450 EPtot = -19052.3658
+ BOND = 31.9959 ANGLE = 14.9959 DIHED = 24.8263
+ 1-4 NB = 17.4277 1-4 EEL = -694.0577 VDWAALS = 2844.5390
+ EELEC = -21292.0929 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60202.5491
+ Density = 0.9854
+ DV/DL = -81.4630
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 294.22 PRESS = 0.0
+ Etot = -15562.7230 EKtot = 3491.1248 EPtot = -19053.8478
+ BOND = 18.9686 ANGLE = 21.9220 DIHED = 21.2407
+ 1-4 NB = 16.6501 1-4 EEL = -690.6697 VDWAALS = 2789.7589
+ EELEC = -21231.7183 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.3274
+ Density = 0.9906
+ DV/DL = -78.6904
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 405000 TIME(PS) = 830.000 TEMP(K) = 294.22 PRESS = 0.0
+ Etot = -15562.7230 EKtot = 3491.1248 EPtot = -19053.8478
+ BOND = 18.9686 ANGLE = 21.9220 DIHED = 21.2407
+ 1-4 NB = 16.6501 1-4 EEL = -690.6697 VDWAALS = 2789.7589
+ EELEC = -21231.7183 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59888.3274
+ Density = 0.9906
+ DV/DL = -78.6904
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 297.84 PRESS = 0.0
+ Etot = -15594.9482 EKtot = 3533.9971 EPtot = -19128.9453
+ BOND = 14.5937 ANGLE = 23.7237 DIHED = 22.2719
+ 1-4 NB = 13.3808 1-4 EEL = -686.6475 VDWAALS = 2889.6157
+ EELEC = -21405.8835 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.8537
+ Density = 0.9904
+ DV/DL = -78.6193
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 406000 TIME(PS) = 832.000 TEMP(K) = 297.84 PRESS = 0.0
+ Etot = -15594.9482 EKtot = 3533.9971 EPtot = -19128.9453
+ BOND = 14.5937 ANGLE = 23.7237 DIHED = 22.2719
+ 1-4 NB = 13.3808 1-4 EEL = -686.6475 VDWAALS = 2889.6157
+ EELEC = -21405.8835 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59900.8537
+ Density = 0.9904
+ DV/DL = -78.6193
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 301.46 PRESS = 0.0
+ Etot = -15420.5290 EKtot = 3577.0107 EPtot = -18997.5398
+ BOND = 19.7217 ANGLE = 22.5959 DIHED = 28.7104
+ 1-4 NB = 15.9502 1-4 EEL = -696.1326 VDWAALS = 2790.9786
+ EELEC = -21179.3641 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.9247
+ Density = 0.9838
+ DV/DL = -68.9039
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 407000 TIME(PS) = 834.000 TEMP(K) = 301.46 PRESS = 0.0
+ Etot = -15420.5290 EKtot = 3577.0107 EPtot = -18997.5398
+ BOND = 19.7217 ANGLE = 22.5959 DIHED = 28.7104
+ 1-4 NB = 15.9502 1-4 EEL = -696.1326 VDWAALS = 2790.9786
+ EELEC = -21179.3641 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60300.9247
+ Density = 0.9838
+ DV/DL = -68.9039
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 286.21 PRESS = 0.0
+ Etot = -15748.4770 EKtot = 3396.0134 EPtot = -19144.4905
+ BOND = 22.2210 ANGLE = 34.4229 DIHED = 23.6589
+ 1-4 NB = 16.8367 1-4 EEL = -695.0474 VDWAALS = 2772.2705
+ EELEC = -21318.8531 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60241.2378
+ Density = 0.9848
+ DV/DL = -71.4235
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 408000 TIME(PS) = 836.000 TEMP(K) = 286.21 PRESS = 0.0
+ Etot = -15748.4770 EKtot = 3396.0134 EPtot = -19144.4905
+ BOND = 22.2210 ANGLE = 34.4229 DIHED = 23.6589
+ 1-4 NB = 16.8367 1-4 EEL = -695.0474 VDWAALS = 2772.2705
+ EELEC = -21318.8531 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60241.2378
+ Density = 0.9848
+ DV/DL = -71.4235
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 303.04 PRESS = 0.0
+ Etot = -15581.8225 EKtot = 3595.7844 EPtot = -19177.6069
+ BOND = 22.2036 ANGLE = 19.2616 DIHED = 25.4598
+ 1-4 NB = 15.1214 1-4 EEL = -695.3346 VDWAALS = 2804.9225
+ EELEC = -21369.2413 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60018.7701
+ Density = 0.9884
+ DV/DL = -77.7868
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 409000 TIME(PS) = 838.000 TEMP(K) = 303.04 PRESS = 0.0
+ Etot = -15581.8225 EKtot = 3595.7844 EPtot = -19177.6069
+ BOND = 22.2036 ANGLE = 19.2616 DIHED = 25.4598
+ 1-4 NB = 15.1214 1-4 EEL = -695.3346 VDWAALS = 2804.9225
+ EELEC = -21369.2413 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60018.7701
+ Density = 0.9884
+ DV/DL = -77.7868
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 301.90 PRESS = 0.0
+ Etot = -15588.3320 EKtot = 3582.2585 EPtot = -19170.5905
+ BOND = 16.7587 ANGLE = 19.0437 DIHED = 23.9765
+ 1-4 NB = 16.4415 1-4 EEL = -685.5388 VDWAALS = 2805.9916
+ EELEC = -21367.2638 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59746.1739
+ Density = 0.9929
+ DV/DL = -67.9487
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 410000 TIME(PS) = 840.000 TEMP(K) = 301.90 PRESS = 0.0
+ Etot = -15588.3320 EKtot = 3582.2585 EPtot = -19170.5905
+ BOND = 16.7587 ANGLE = 19.0437 DIHED = 23.9765
+ 1-4 NB = 16.4415 1-4 EEL = -685.5388 VDWAALS = 2805.9916
+ EELEC = -21367.2638 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59746.1739
+ Density = 0.9929
+ DV/DL = -67.9487
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 300.89 PRESS = 0.0
+ Etot = -15515.9761 EKtot = 3570.2058 EPtot = -19086.1819
+ BOND = 18.9530 ANGLE = 16.7396 DIHED = 20.7726
+ 1-4 NB = 16.0281 1-4 EEL = -690.9142 VDWAALS = 2797.1717
+ EELEC = -21264.9327 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59618.2439
+ Density = 0.9951
+ DV/DL = -78.9048
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 411000 TIME(PS) = 842.000 TEMP(K) = 300.89 PRESS = 0.0
+ Etot = -15515.9761 EKtot = 3570.2058 EPtot = -19086.1819
+ BOND = 18.9530 ANGLE = 16.7396 DIHED = 20.7726
+ 1-4 NB = 16.0281 1-4 EEL = -690.9142 VDWAALS = 2797.1717
+ EELEC = -21264.9327 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59618.2439
+ Density = 0.9951
+ DV/DL = -78.9048
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 301.74 PRESS = 0.0
+ Etot = -15488.1161 EKtot = 3580.2671 EPtot = -19068.3832
+ BOND = 16.2141 ANGLE = 28.3519 DIHED = 16.9418
+ 1-4 NB = 15.4572 1-4 EEL = -687.3635 VDWAALS = 2838.9849
+ EELEC = -21296.9696 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59400.5936
+ Density = 0.9987
+ DV/DL = -72.6889
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 412000 TIME(PS) = 844.000 TEMP(K) = 301.74 PRESS = 0.0
+ Etot = -15488.1161 EKtot = 3580.2671 EPtot = -19068.3832
+ BOND = 16.2141 ANGLE = 28.3519 DIHED = 16.9418
+ 1-4 NB = 15.4572 1-4 EEL = -687.3635 VDWAALS = 2838.9849
+ EELEC = -21296.9696 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59400.5936
+ Density = 0.9987
+ DV/DL = -72.6889
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 310.24 PRESS = 0.0
+ Etot = -15335.1806 EKtot = 3681.1626 EPtot = -19016.3432
+ BOND = 17.3007 ANGLE = 29.0082 DIHED = 20.9510
+ 1-4 NB = 15.1453 1-4 EEL = -685.3144 VDWAALS = 2694.1068
+ EELEC = -21107.5407 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59982.5351
+ Density = 0.9890
+ DV/DL = -75.6840
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 413000 TIME(PS) = 846.000 TEMP(K) = 310.24 PRESS = 0.0
+ Etot = -15335.1806 EKtot = 3681.1626 EPtot = -19016.3432
+ BOND = 17.3007 ANGLE = 29.0082 DIHED = 20.9510
+ 1-4 NB = 15.1453 1-4 EEL = -685.3144 VDWAALS = 2694.1068
+ EELEC = -21107.5407 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59982.5351
+ Density = 0.9890
+ DV/DL = -75.6840
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 305.58 PRESS = 0.0
+ Etot = -15480.6833 EKtot = 3625.8257 EPtot = -19106.5089
+ BOND = 19.6519 ANGLE = 25.4160 DIHED = 21.4078
+ 1-4 NB = 14.9343 1-4 EEL = -685.2679 VDWAALS = 2652.1467
+ EELEC = -21154.7977 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60423.1501
+ Density = 0.9818
+ DV/DL = -73.7211
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 414000 TIME(PS) = 848.000 TEMP(K) = 305.58 PRESS = 0.0
+ Etot = -15480.6833 EKtot = 3625.8257 EPtot = -19106.5089
+ BOND = 19.6519 ANGLE = 25.4160 DIHED = 21.4078
+ 1-4 NB = 14.9343 1-4 EEL = -685.2679 VDWAALS = 2652.1467
+ EELEC = -21154.7977 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60423.1501
+ Density = 0.9818
+ DV/DL = -73.7211
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 292.99 PRESS = 0.0
+ Etot = -15545.1320 EKtot = 3476.5227 EPtot = -19021.6548
+ BOND = 21.0578 ANGLE = 26.8450 DIHED = 20.7423
+ 1-4 NB = 15.3098 1-4 EEL = -688.4167 VDWAALS = 2665.2326
+ EELEC = -21082.4255 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60936.3450
+ Density = 0.9735
+ DV/DL = -74.3463
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 415000 TIME(PS) = 850.000 TEMP(K) = 292.99 PRESS = 0.0
+ Etot = -15545.1320 EKtot = 3476.5227 EPtot = -19021.6548
+ BOND = 21.0578 ANGLE = 26.8450 DIHED = 20.7423
+ 1-4 NB = 15.3098 1-4 EEL = -688.4167 VDWAALS = 2665.2326
+ EELEC = -21082.4255 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60936.3450
+ Density = 0.9735
+ DV/DL = -74.3463
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 301.17 PRESS = 0.0
+ Etot = -15451.4623 EKtot = 3573.5669 EPtot = -19025.0292
+ BOND = 19.5251 ANGLE = 24.9459 DIHED = 21.1946
+ 1-4 NB = 16.8258 1-4 EEL = -687.2252 VDWAALS = 2817.7186
+ EELEC = -21238.0139 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60138.6170
+ Density = 0.9864
+ DV/DL = -77.6617
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 416000 TIME(PS) = 852.000 TEMP(K) = 301.17 PRESS = 0.0
+ Etot = -15451.4623 EKtot = 3573.5669 EPtot = -19025.0292
+ BOND = 19.5251 ANGLE = 24.9459 DIHED = 21.1946
+ 1-4 NB = 16.8258 1-4 EEL = -687.2252 VDWAALS = 2817.7186
+ EELEC = -21238.0139 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60138.6170
+ Density = 0.9864
+ DV/DL = -77.6617
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 297.36 PRESS = 0.0
+ Etot = -15512.0848 EKtot = 3528.3179 EPtot = -19040.4027
+ BOND = 17.8102 ANGLE = 22.1386 DIHED = 20.0822
+ 1-4 NB = 19.5484 1-4 EEL = -696.7374 VDWAALS = 2904.2772
+ EELEC = -21327.5220 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.4139
+ Density = 0.9881
+ DV/DL = -72.0604
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 417000 TIME(PS) = 854.000 TEMP(K) = 297.36 PRESS = 0.0
+ Etot = -15512.0848 EKtot = 3528.3179 EPtot = -19040.4027
+ BOND = 17.8102 ANGLE = 22.1386 DIHED = 20.0822
+ 1-4 NB = 19.5484 1-4 EEL = -696.7374 VDWAALS = 2904.2772
+ EELEC = -21327.5220 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60040.4139
+ Density = 0.9881
+ DV/DL = -72.0604
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 289.53 PRESS = 0.0
+ Etot = -15698.2043 EKtot = 3435.3948 EPtot = -19133.5991
+ BOND = 23.2233 ANGLE = 29.0703 DIHED = 21.3629
+ 1-4 NB = 17.0341 1-4 EEL = -694.7584 VDWAALS = 2743.4419
+ EELEC = -21272.9733 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.8298
+ Density = 0.9931
+ DV/DL = -77.8585
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 418000 TIME(PS) = 856.000 TEMP(K) = 289.53 PRESS = 0.0
+ Etot = -15698.2043 EKtot = 3435.3948 EPtot = -19133.5991
+ BOND = 23.2233 ANGLE = 29.0703 DIHED = 21.3629
+ 1-4 NB = 17.0341 1-4 EEL = -694.7584 VDWAALS = 2743.4419
+ EELEC = -21272.9733 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59734.8298
+ Density = 0.9931
+ DV/DL = -77.8585
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 295.21 PRESS = 0.0
+ Etot = -15598.9095 EKtot = 3502.7905 EPtot = -19101.7000
+ BOND = 19.1628 ANGLE = 17.3665 DIHED = 24.2837
+ 1-4 NB = 16.3918 1-4 EEL = -687.3509 VDWAALS = 2757.0238
+ EELEC = -21248.5778 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.9631
+ Density = 0.9885
+ DV/DL = -69.4264
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 419000 TIME(PS) = 858.000 TEMP(K) = 295.21 PRESS = 0.0
+ Etot = -15598.9095 EKtot = 3502.7905 EPtot = -19101.7000
+ BOND = 19.1628 ANGLE = 17.3665 DIHED = 24.2837
+ 1-4 NB = 16.3918 1-4 EEL = -687.3509 VDWAALS = 2757.0238
+ EELEC = -21248.5778 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60013.9631
+ Density = 0.9885
+ DV/DL = -69.4264
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 302.66 PRESS = 0.0
+ Etot = -15513.8176 EKtot = 3591.1736 EPtot = -19104.9911
+ BOND = 16.2248 ANGLE = 32.1525 DIHED = 17.6818
+ 1-4 NB = 13.9023 1-4 EEL = -686.4503 VDWAALS = 2620.1064
+ EELEC = -21118.6086 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60014.7129
+ Density = 0.9885
+ DV/DL = -70.9065
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 420000 TIME(PS) = 860.000 TEMP(K) = 302.66 PRESS = 0.0
+ Etot = -15513.8176 EKtot = 3591.1736 EPtot = -19104.9911
+ BOND = 16.2248 ANGLE = 32.1525 DIHED = 17.6818
+ 1-4 NB = 13.9023 1-4 EEL = -686.4503 VDWAALS = 2620.1064
+ EELEC = -21118.6086 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60014.7129
+ Density = 0.9885
+ DV/DL = -70.9065
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 297.79 PRESS = 0.0
+ Etot = -15603.4968 EKtot = 3533.4885 EPtot = -19136.9854
+ BOND = 24.5910 ANGLE = 16.7723 DIHED = 19.5379
+ 1-4 NB = 16.4158 1-4 EEL = -695.3045 VDWAALS = 2833.4583
+ EELEC = -21352.4562 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.1220
+ Density = 0.9885
+ DV/DL = -73.4163
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 421000 TIME(PS) = 862.000 TEMP(K) = 297.79 PRESS = 0.0
+ Etot = -15603.4968 EKtot = 3533.4885 EPtot = -19136.9854
+ BOND = 24.5910 ANGLE = 16.7723 DIHED = 19.5379
+ 1-4 NB = 16.4158 1-4 EEL = -695.3045 VDWAALS = 2833.4583
+ EELEC = -21352.4562 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60011.1220
+ Density = 0.9885
+ DV/DL = -73.4163
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15455.2144 EKtot = 3531.7683 EPtot = -18986.9827
+ BOND = 25.6084 ANGLE = 22.6659 DIHED = 21.5941
+ 1-4 NB = 16.5061 1-4 EEL = -696.5105 VDWAALS = 2806.2307
+ EELEC = -21183.0774 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59666.5062
+ Density = 0.9942
+ DV/DL = -81.4443
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 422000 TIME(PS) = 864.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15455.2144 EKtot = 3531.7683 EPtot = -18986.9827
+ BOND = 25.6084 ANGLE = 22.6659 DIHED = 21.5941
+ 1-4 NB = 16.5061 1-4 EEL = -696.5105 VDWAALS = 2806.2307
+ EELEC = -21183.0774 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59666.5062
+ Density = 0.9942
+ DV/DL = -81.4443
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 299.96 PRESS = 0.0
+ Etot = -15546.5478 EKtot = 3559.1858 EPtot = -19105.7336
+ BOND = 24.0396 ANGLE = 28.1712 DIHED = 22.3339
+ 1-4 NB = 13.9075 1-4 EEL = -690.6330 VDWAALS = 2776.8329
+ EELEC = -21280.3857 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60168.9526
+ Density = 0.9859
+ DV/DL = -74.9246
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 423000 TIME(PS) = 866.000 TEMP(K) = 299.96 PRESS = 0.0
+ Etot = -15546.5478 EKtot = 3559.1858 EPtot = -19105.7336
+ BOND = 24.0396 ANGLE = 28.1712 DIHED = 22.3339
+ 1-4 NB = 13.9075 1-4 EEL = -690.6330 VDWAALS = 2776.8329
+ EELEC = -21280.3857 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60168.9526
+ Density = 0.9859
+ DV/DL = -74.9246
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 297.36 PRESS = 0.0
+ Etot = -15505.2657 EKtot = 3528.3647 EPtot = -19033.6305
+ BOND = 14.6001 ANGLE = 28.9870 DIHED = 16.1837
+ 1-4 NB = 16.0809 1-4 EEL = -694.2890 VDWAALS = 2832.3216
+ EELEC = -21247.5147 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60469.1026
+ Density = 0.9811
+ DV/DL = -78.3390
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 424000 TIME(PS) = 868.000 TEMP(K) = 297.36 PRESS = 0.0
+ Etot = -15505.2657 EKtot = 3528.3647 EPtot = -19033.6305
+ BOND = 14.6001 ANGLE = 28.9870 DIHED = 16.1837
+ 1-4 NB = 16.0809 1-4 EEL = -694.2890 VDWAALS = 2832.3216
+ EELEC = -21247.5147 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60469.1026
+ Density = 0.9811
+ DV/DL = -78.3390
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 299.51 PRESS = 0.0
+ Etot = -15503.6055 EKtot = 3553.8625 EPtot = -19057.4681
+ BOND = 16.2736 ANGLE = 20.9061 DIHED = 30.7713
+ 1-4 NB = 15.2546 1-4 EEL = -686.9380 VDWAALS = 2845.4482
+ EELEC = -21299.1840 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.2635
+ Density = 0.9881
+ DV/DL = -78.9246
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 425000 TIME(PS) = 870.000 TEMP(K) = 299.51 PRESS = 0.0
+ Etot = -15503.6055 EKtot = 3553.8625 EPtot = -19057.4681
+ BOND = 16.2736 ANGLE = 20.9061 DIHED = 30.7713
+ 1-4 NB = 15.2546 1-4 EEL = -686.9380 VDWAALS = 2845.4482
+ EELEC = -21299.1840 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.2635
+ Density = 0.9881
+ DV/DL = -78.9246
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15555.1792 EKtot = 3531.7334 EPtot = -19086.9126
+ BOND = 19.1770 ANGLE = 18.5098 DIHED = 19.5569
+ 1-4 NB = 15.6121 1-4 EEL = -687.8765 VDWAALS = 2729.8742
+ EELEC = -21201.7663 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60316.2752
+ Density = 0.9835
+ DV/DL = -74.1509
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 426000 TIME(PS) = 872.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15555.1792 EKtot = 3531.7334 EPtot = -19086.9126
+ BOND = 19.1770 ANGLE = 18.5098 DIHED = 19.5569
+ 1-4 NB = 15.6121 1-4 EEL = -687.8765 VDWAALS = 2729.8742
+ EELEC = -21201.7663 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60316.2752
+ Density = 0.9835
+ DV/DL = -74.1509
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 297.56 PRESS = 0.0
+ Etot = -15499.9576 EKtot = 3530.6731 EPtot = -19030.6307
+ BOND = 19.8536 ANGLE = 22.1886 DIHED = 25.1678
+ 1-4 NB = 15.8209 1-4 EEL = -690.4064 VDWAALS = 2732.0767
+ EELEC = -21155.3318 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60528.1735
+ Density = 0.9801
+ DV/DL = -74.8611
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 427000 TIME(PS) = 874.000 TEMP(K) = 297.56 PRESS = 0.0
+ Etot = -15499.9576 EKtot = 3530.6731 EPtot = -19030.6307
+ BOND = 19.8536 ANGLE = 22.1886 DIHED = 25.1678
+ 1-4 NB = 15.8209 1-4 EEL = -690.4064 VDWAALS = 2732.0767
+ EELEC = -21155.3318 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60528.1735
+ Density = 0.9801
+ DV/DL = -74.8611
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 299.32 PRESS = 0.0
+ Etot = -15600.5205 EKtot = 3551.6350 EPtot = -19152.1555
+ BOND = 18.5362 ANGLE = 22.8662 DIHED = 21.1411
+ 1-4 NB = 14.0667 1-4 EEL = -689.6169 VDWAALS = 2753.1409
+ EELEC = -21292.2897 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60576.7299
+ Density = 0.9793
+ DV/DL = -66.8382
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 428000 TIME(PS) = 876.000 TEMP(K) = 299.32 PRESS = 0.0
+ Etot = -15600.5205 EKtot = 3551.6350 EPtot = -19152.1555
+ BOND = 18.5362 ANGLE = 22.8662 DIHED = 21.1411
+ 1-4 NB = 14.0667 1-4 EEL = -689.6169 VDWAALS = 2753.1409
+ EELEC = -21292.2897 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60576.7299
+ Density = 0.9793
+ DV/DL = -66.8382
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 295.34 PRESS = 0.0
+ Etot = -15640.0523 EKtot = 3504.4050 EPtot = -19144.4573
+ BOND = 20.7480 ANGLE = 23.7160 DIHED = 17.1573
+ 1-4 NB = 14.8064 1-4 EEL = -690.7047 VDWAALS = 2831.0844
+ EELEC = -21361.2647 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60507.2917
+ Density = 0.9804
+ DV/DL = -76.8694
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 429000 TIME(PS) = 878.000 TEMP(K) = 295.34 PRESS = 0.0
+ Etot = -15640.0523 EKtot = 3504.4050 EPtot = -19144.4573
+ BOND = 20.7480 ANGLE = 23.7160 DIHED = 17.1573
+ 1-4 NB = 14.8064 1-4 EEL = -690.7047 VDWAALS = 2831.0844
+ EELEC = -21361.2647 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60507.2917
+ Density = 0.9804
+ DV/DL = -76.8694
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 294.06 PRESS = 0.0
+ Etot = -15535.9960 EKtot = 3489.2332 EPtot = -19025.2291
+ BOND = 24.2899 ANGLE = 20.3179 DIHED = 23.3209
+ 1-4 NB = 17.1976 1-4 EEL = -697.2370 VDWAALS = 2778.6031
+ EELEC = -21191.7215 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.2467
+ Density = 0.9870
+ DV/DL = -72.6807
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 430000 TIME(PS) = 880.000 TEMP(K) = 294.06 PRESS = 0.0
+ Etot = -15535.9960 EKtot = 3489.2332 EPtot = -19025.2291
+ BOND = 24.2899 ANGLE = 20.3179 DIHED = 23.3209
+ 1-4 NB = 17.1976 1-4 EEL = -697.2370 VDWAALS = 2778.6031
+ EELEC = -21191.7215 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60102.2467
+ Density = 0.9870
+ DV/DL = -72.6807
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 292.94 PRESS = 0.0
+ Etot = -15622.0886 EKtot = 3475.9106 EPtot = -19097.9993
+ BOND = 21.5887 ANGLE = 24.2491 DIHED = 23.3903
+ 1-4 NB = 16.2003 1-4 EEL = -694.1554 VDWAALS = 2798.5310
+ EELEC = -21287.8034 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.3082
+ Density = 0.9846
+ DV/DL = -77.0968
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 431000 TIME(PS) = 882.000 TEMP(K) = 292.94 PRESS = 0.0
+ Etot = -15622.0886 EKtot = 3475.9106 EPtot = -19097.9993
+ BOND = 21.5887 ANGLE = 24.2491 DIHED = 23.3903
+ 1-4 NB = 16.2003 1-4 EEL = -694.1554 VDWAALS = 2798.5310
+ EELEC = -21287.8034 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60253.3082
+ Density = 0.9846
+ DV/DL = -77.0968
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 297.90 PRESS = 0.0
+ Etot = -15429.1619 EKtot = 3534.7283 EPtot = -18963.8902
+ BOND = 23.5802 ANGLE = 21.1610 DIHED = 23.5239
+ 1-4 NB = 15.8504 1-4 EEL = -691.2515 VDWAALS = 2762.3856
+ EELEC = -21119.1398 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60608.0228
+ Density = 0.9788
+ DV/DL = -68.3027
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 432000 TIME(PS) = 884.000 TEMP(K) = 297.90 PRESS = 0.0
+ Etot = -15429.1619 EKtot = 3534.7283 EPtot = -18963.8902
+ BOND = 23.5802 ANGLE = 21.1610 DIHED = 23.5239
+ 1-4 NB = 15.8504 1-4 EEL = -691.2515 VDWAALS = 2762.3856
+ EELEC = -21119.1398 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60608.0228
+ Density = 0.9788
+ DV/DL = -68.3027
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 301.22 PRESS = 0.0
+ Etot = -15495.7813 EKtot = 3574.1165 EPtot = -19069.8977
+ BOND = 23.1579 ANGLE = 25.5167 DIHED = 16.2110
+ 1-4 NB = 16.5547 1-4 EEL = -683.0067 VDWAALS = 2884.0913
+ EELEC = -21352.4226 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.7541
+ Density = 0.9874
+ DV/DL = -77.4990
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 433000 TIME(PS) = 886.000 TEMP(K) = 301.22 PRESS = 0.0
+ Etot = -15495.7813 EKtot = 3574.1165 EPtot = -19069.8977
+ BOND = 23.1579 ANGLE = 25.5167 DIHED = 16.2110
+ 1-4 NB = 16.5547 1-4 EEL = -683.0067 VDWAALS = 2884.0913
+ EELEC = -21352.4226 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60077.7541
+ Density = 0.9874
+ DV/DL = -77.4990
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 298.15 PRESS = 0.0
+ Etot = -15477.8321 EKtot = 3537.6965 EPtot = -19015.5286
+ BOND = 21.3719 ANGLE = 26.8538 DIHED = 29.5770
+ 1-4 NB = 11.8919 1-4 EEL = -687.4555 VDWAALS = 2809.6049
+ EELEC = -21227.3726 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60525.7921
+ Density = 0.9801
+ DV/DL = -73.8929
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 434000 TIME(PS) = 888.000 TEMP(K) = 298.15 PRESS = 0.0
+ Etot = -15477.8321 EKtot = 3537.6965 EPtot = -19015.5286
+ BOND = 21.3719 ANGLE = 26.8538 DIHED = 29.5770
+ 1-4 NB = 11.8919 1-4 EEL = -687.4555 VDWAALS = 2809.6049
+ EELEC = -21227.3726 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60525.7921
+ Density = 0.9801
+ DV/DL = -73.8929
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 293.97 PRESS = 0.0
+ Etot = -15556.1893 EKtot = 3488.1313 EPtot = -19044.3206
+ BOND = 16.1869 ANGLE = 22.4003 DIHED = 26.2997
+ 1-4 NB = 14.9670 1-4 EEL = -690.6014 VDWAALS = 2633.5931
+ EELEC = -21067.1661 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60418.7549
+ Density = 0.9819
+ DV/DL = -80.6488
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 435000 TIME(PS) = 890.000 TEMP(K) = 293.97 PRESS = 0.0
+ Etot = -15556.1893 EKtot = 3488.1313 EPtot = -19044.3206
+ BOND = 16.1869 ANGLE = 22.4003 DIHED = 26.2997
+ 1-4 NB = 14.9670 1-4 EEL = -690.6014 VDWAALS = 2633.5931
+ EELEC = -21067.1661 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60418.7549
+ Density = 0.9819
+ DV/DL = -80.6488
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 299.06 PRESS = 0.0
+ Etot = -15512.3956 EKtot = 3548.4570 EPtot = -19060.8526
+ BOND = 17.3502 ANGLE = 26.5156 DIHED = 17.4022
+ 1-4 NB = 15.2437 1-4 EEL = -689.4891 VDWAALS = 2846.5354
+ EELEC = -21294.4107 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60682.5857
+ Density = 0.9776
+ DV/DL = -71.5078
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 436000 TIME(PS) = 892.000 TEMP(K) = 299.06 PRESS = 0.0
+ Etot = -15512.3956 EKtot = 3548.4570 EPtot = -19060.8526
+ BOND = 17.3502 ANGLE = 26.5156 DIHED = 17.4022
+ 1-4 NB = 15.2437 1-4 EEL = -689.4891 VDWAALS = 2846.5354
+ EELEC = -21294.4107 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60682.5857
+ Density = 0.9776
+ DV/DL = -71.5078
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 296.36 PRESS = 0.0
+ Etot = -15592.0894 EKtot = 3516.5220 EPtot = -19108.6114
+ BOND = 23.9155 ANGLE = 21.6721 DIHED = 23.4125
+ 1-4 NB = 17.8040 1-4 EEL = -698.7668 VDWAALS = 2806.2243
+ EELEC = -21302.8730 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.6089
+ Density = 0.9876
+ DV/DL = -74.8714
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 437000 TIME(PS) = 894.000 TEMP(K) = 296.36 PRESS = 0.0
+ Etot = -15592.0894 EKtot = 3516.5220 EPtot = -19108.6114
+ BOND = 23.9155 ANGLE = 21.6721 DIHED = 23.4125
+ 1-4 NB = 17.8040 1-4 EEL = -698.7668 VDWAALS = 2806.2243
+ EELEC = -21302.8730 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60069.6089
+ Density = 0.9876
+ DV/DL = -74.8714
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 296.62 PRESS = 0.0
+ Etot = -15611.9767 EKtot = 3519.5361 EPtot = -19131.5128
+ BOND = 20.3908 ANGLE = 29.3737 DIHED = 15.6660
+ 1-4 NB = 16.9566 1-4 EEL = -697.0283 VDWAALS = 2764.2713
+ EELEC = -21281.1429 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60254.7816
+ Density = 0.9845
+ DV/DL = -80.0494
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 438000 TIME(PS) = 896.000 TEMP(K) = 296.62 PRESS = 0.0
+ Etot = -15611.9767 EKtot = 3519.5361 EPtot = -19131.5128
+ BOND = 20.3908 ANGLE = 29.3737 DIHED = 15.6660
+ 1-4 NB = 16.9566 1-4 EEL = -697.0283 VDWAALS = 2764.2713
+ EELEC = -21281.1429 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60254.7816
+ Density = 0.9845
+ DV/DL = -80.0494
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 295.40 PRESS = 0.0
+ Etot = -15754.7541 EKtot = 3505.1138 EPtot = -19259.8678
+ BOND = 20.7348 ANGLE = 27.7656 DIHED = 17.8837
+ 1-4 NB = 13.9835 1-4 EEL = -687.4993 VDWAALS = 2815.7361
+ EELEC = -21468.4723 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.8971
+ Density = 0.9909
+ DV/DL = -75.9659
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 439000 TIME(PS) = 898.000 TEMP(K) = 295.40 PRESS = 0.0
+ Etot = -15754.7541 EKtot = 3505.1138 EPtot = -19259.8678
+ BOND = 20.7348 ANGLE = 27.7656 DIHED = 17.8837
+ 1-4 NB = 13.9835 1-4 EEL = -687.4993 VDWAALS = 2815.7361
+ EELEC = -21468.4723 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59868.8971
+ Density = 0.9909
+ DV/DL = -75.9659
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 292.99 PRESS = 0.0
+ Etot = -15639.6269 EKtot = 3476.5356 EPtot = -19116.1625
+ BOND = 17.5611 ANGLE = 24.7502 DIHED = 19.4857
+ 1-4 NB = 13.7236 1-4 EEL = -688.9568 VDWAALS = 2694.1330
+ EELEC = -21196.8593 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59439.1102
+ Density = 0.9981
+ DV/DL = -70.0865
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 440000 TIME(PS) = 900.000 TEMP(K) = 292.99 PRESS = 0.0
+ Etot = -15639.6269 EKtot = 3476.5356 EPtot = -19116.1625
+ BOND = 17.5611 ANGLE = 24.7502 DIHED = 19.4857
+ 1-4 NB = 13.7236 1-4 EEL = -688.9568 VDWAALS = 2694.1330
+ EELEC = -21196.8593 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59439.1102
+ Density = 0.9981
+ DV/DL = -70.0865
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 295.58 PRESS = 0.0
+ Etot = -15620.4519 EKtot = 3507.2322 EPtot = -19127.6841
+ BOND = 28.4517 ANGLE = 24.2584 DIHED = 33.1598
+ 1-4 NB = 14.9651 1-4 EEL = -685.7580 VDWAALS = 2848.8910
+ EELEC = -21391.6522 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59382.7262
+ Density = 0.9990
+ DV/DL = -72.4632
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 441000 TIME(PS) = 902.000 TEMP(K) = 295.58 PRESS = 0.0
+ Etot = -15620.4519 EKtot = 3507.2322 EPtot = -19127.6841
+ BOND = 28.4517 ANGLE = 24.2584 DIHED = 33.1598
+ 1-4 NB = 14.9651 1-4 EEL = -685.7580 VDWAALS = 2848.8910
+ EELEC = -21391.6522 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59382.7262
+ Density = 0.9990
+ DV/DL = -72.4632
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 302.83 PRESS = 0.0
+ Etot = -15536.3612 EKtot = 3593.2212 EPtot = -19129.5824
+ BOND = 16.9715 ANGLE = 30.2523 DIHED = 28.6473
+ 1-4 NB = 14.0825 1-4 EEL = -687.7085 VDWAALS = 2833.5933
+ EELEC = -21365.4209 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59740.3868
+ Density = 0.9930
+ DV/DL = -73.5188
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 442000 TIME(PS) = 904.000 TEMP(K) = 302.83 PRESS = 0.0
+ Etot = -15536.3612 EKtot = 3593.2212 EPtot = -19129.5824
+ BOND = 16.9715 ANGLE = 30.2523 DIHED = 28.6473
+ 1-4 NB = 14.0825 1-4 EEL = -687.7085 VDWAALS = 2833.5933
+ EELEC = -21365.4209 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59740.3868
+ Density = 0.9930
+ DV/DL = -73.5188
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 294.09 PRESS = 0.0
+ Etot = -15684.5418 EKtot = 3489.5144 EPtot = -19174.0562
+ BOND = 20.2155 ANGLE = 24.6111 DIHED = 28.0460
+ 1-4 NB = 15.5449 1-4 EEL = -692.1218 VDWAALS = 2844.1520
+ EELEC = -21414.5038 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59766.5479
+ Density = 0.9926
+ DV/DL = -64.7027
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 443000 TIME(PS) = 906.000 TEMP(K) = 294.09 PRESS = 0.0
+ Etot = -15684.5418 EKtot = 3489.5144 EPtot = -19174.0562
+ BOND = 20.2155 ANGLE = 24.6111 DIHED = 28.0460
+ 1-4 NB = 15.5449 1-4 EEL = -692.1218 VDWAALS = 2844.1520
+ EELEC = -21414.5038 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59766.5479
+ Density = 0.9926
+ DV/DL = -64.7027
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 299.12 PRESS = 0.0
+ Etot = -15659.2836 EKtot = 3549.2454 EPtot = -19208.5289
+ BOND = 12.8693 ANGLE = 24.0391 DIHED = 26.2428
+ 1-4 NB = 15.2004 1-4 EEL = -685.3708 VDWAALS = 2873.4209
+ EELEC = -21474.9305 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59638.3344
+ Density = 0.9947
+ DV/DL = -65.7308
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 444000 TIME(PS) = 908.000 TEMP(K) = 299.12 PRESS = 0.0
+ Etot = -15659.2836 EKtot = 3549.2454 EPtot = -19208.5289
+ BOND = 12.8693 ANGLE = 24.0391 DIHED = 26.2428
+ 1-4 NB = 15.2004 1-4 EEL = -685.3708 VDWAALS = 2873.4209
+ EELEC = -21474.9305 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59638.3344
+ Density = 0.9947
+ DV/DL = -65.7308
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 296.42 PRESS = 0.0
+ Etot = -15562.6367 EKtot = 3517.1621 EPtot = -19079.7988
+ BOND = 28.0885 ANGLE = 27.2350 DIHED = 21.8522
+ 1-4 NB = 15.6832 1-4 EEL = -690.9850 VDWAALS = 2852.1268
+ EELEC = -21333.7997 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59639.6862
+ Density = 0.9947
+ DV/DL = -68.1252
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 445000 TIME(PS) = 910.000 TEMP(K) = 296.42 PRESS = 0.0
+ Etot = -15562.6367 EKtot = 3517.1621 EPtot = -19079.7988
+ BOND = 28.0885 ANGLE = 27.2350 DIHED = 21.8522
+ 1-4 NB = 15.6832 1-4 EEL = -690.9850 VDWAALS = 2852.1268
+ EELEC = -21333.7997 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59639.6862
+ Density = 0.9947
+ DV/DL = -68.1252
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 304.05 PRESS = 0.0
+ Etot = -15557.1177 EKtot = 3607.6980 EPtot = -19164.8157
+ BOND = 17.6162 ANGLE = 23.4134 DIHED = 21.6448
+ 1-4 NB = 14.8091 1-4 EEL = -688.4791 VDWAALS = 2670.0594
+ EELEC = -21223.8796 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59719.5296
+ Density = 0.9934
+ DV/DL = -70.4185
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 446000 TIME(PS) = 912.000 TEMP(K) = 304.05 PRESS = 0.0
+ Etot = -15557.1177 EKtot = 3607.6980 EPtot = -19164.8157
+ BOND = 17.6162 ANGLE = 23.4134 DIHED = 21.6448
+ 1-4 NB = 14.8091 1-4 EEL = -688.4791 VDWAALS = 2670.0594
+ EELEC = -21223.8796 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59719.5296
+ Density = 0.9934
+ DV/DL = -70.4185
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 292.18 PRESS = 0.0
+ Etot = -15620.2811 EKtot = 3466.8887 EPtot = -19087.1698
+ BOND = 23.6774 ANGLE = 22.9009 DIHED = 25.7701
+ 1-4 NB = 14.5488 1-4 EEL = -687.7784 VDWAALS = 2708.3033
+ EELEC = -21194.5919 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.7501
+ Density = 0.9910
+ DV/DL = -77.4487
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 447000 TIME(PS) = 914.000 TEMP(K) = 292.18 PRESS = 0.0
+ Etot = -15620.2811 EKtot = 3466.8887 EPtot = -19087.1698
+ BOND = 23.6774 ANGLE = 22.9009 DIHED = 25.7701
+ 1-4 NB = 14.5488 1-4 EEL = -687.7784 VDWAALS = 2708.3033
+ EELEC = -21194.5919 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59863.7501
+ Density = 0.9910
+ DV/DL = -77.4487
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 301.25 PRESS = 0.0
+ Etot = -15460.8619 EKtot = 3574.4775 EPtot = -19035.3394
+ BOND = 20.8112 ANGLE = 18.4555 DIHED = 24.1686
+ 1-4 NB = 15.0360 1-4 EEL = -688.1897 VDWAALS = 2769.3365
+ EELEC = -21194.9575 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.6199
+ Density = 0.9903
+ DV/DL = -68.5919
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 448000 TIME(PS) = 916.000 TEMP(K) = 301.25 PRESS = 0.0
+ Etot = -15460.8619 EKtot = 3574.4775 EPtot = -19035.3394
+ BOND = 20.8112 ANGLE = 18.4555 DIHED = 24.1686
+ 1-4 NB = 15.0360 1-4 EEL = -688.1897 VDWAALS = 2769.3365
+ EELEC = -21194.9575 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59903.6199
+ Density = 0.9903
+ DV/DL = -68.5919
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 292.62 PRESS = 0.0
+ Etot = -15669.4042 EKtot = 3472.0793 EPtot = -19141.4835
+ BOND = 18.3206 ANGLE = 29.1824 DIHED = 26.9709
+ 1-4 NB = 16.0288 1-4 EEL = -691.0023 VDWAALS = 2763.1565
+ EELEC = -21304.1405 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59152.1800
+ Density = 1.0029
+ DV/DL = -76.5060
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 449000 TIME(PS) = 918.000 TEMP(K) = 292.62 PRESS = 0.0
+ Etot = -15669.4042 EKtot = 3472.0793 EPtot = -19141.4835
+ BOND = 18.3206 ANGLE = 29.1824 DIHED = 26.9709
+ 1-4 NB = 16.0288 1-4 EEL = -691.0023 VDWAALS = 2763.1565
+ EELEC = -21304.1405 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59152.1800
+ Density = 1.0029
+ DV/DL = -76.5060
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 291.90 PRESS = 0.0
+ Etot = -15712.0994 EKtot = 3463.5613 EPtot = -19175.6607
+ BOND = 20.0064 ANGLE = 21.1598 DIHED = 22.6208
+ 1-4 NB = 16.9271 1-4 EEL = -695.3023 VDWAALS = 2970.5261
+ EELEC = -21531.5985 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59093.9558
+ Density = 1.0039
+ DV/DL = -73.8925
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 291.90 PRESS = 0.0
+ Etot = -15712.0994 EKtot = 3463.5613 EPtot = -19175.6607
+ BOND = 20.0064 ANGLE = 21.1598 DIHED = 22.6208
+ 1-4 NB = 16.9271 1-4 EEL = -695.3023 VDWAALS = 2970.5261
+ EELEC = -21531.5985 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59093.9558
+ Density = 1.0039
+ DV/DL = -73.8925
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.30 PRESS = 0.0
+ Etot = -15555.7082 EKtot = 3527.6730 EPtot = -19083.3812
+ BOND = 21.6462 ANGLE = 23.9367 DIHED = 23.2725
+ 1-4 NB = 15.7932 1-4 EEL = -691.1209 VDWAALS = 2784.8531
+ EELEC = -21261.7621 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.1965
+ Density = 0.9884
+ DV/DL = -74.5321
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.79 PRESS = 0.0
+ Etot = 84.4274 EKtot = 44.9721 EPtot = 69.8912
+ BOND = 4.0536 ANGLE = 3.8996 DIHED = 3.7751
+ 1-4 NB = 1.5038 1-4 EEL = 4.2656 VDWAALS = 71.6500
+ EELEC = 115.5689 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 398.2934
+ Density = 0.0066
+ DV/DL = 4.3965
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 297.30 PRESS = 0.0
+ Etot = -15555.7082 EKtot = 3527.6730 EPtot = -19083.3812
+ BOND = 21.6462 ANGLE = 23.9367 DIHED = 23.2725
+ 1-4 NB = 15.7932 1-4 EEL = -691.1209 VDWAALS = 2784.8531
+ EELEC = -21261.7621 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60025.1965
+ Density = 0.9884
+ DV/DL = -74.5321
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.79 PRESS = 0.0
+ Etot = 84.4274 EKtot = 44.9721 EPtot = 69.8912
+ BOND = 4.0536 ANGLE = 3.8996 DIHED = 3.7751
+ 1-4 NB = 1.5038 1-4 EEL = 4.2656 VDWAALS = 71.6500
+ EELEC = 115.5689 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 398.2934
+ Density = 0.0066
+ DV/DL = 4.3965
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 450000 TIME(PS) = 920.000 TEMP(K) = 3.79 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -73.7876
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -73.7876
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 301.16 PRESS = 0.0
+ Etot = -15522.5447 EKtot = 3573.4067 EPtot = -19095.9515
+ BOND = 26.6436 ANGLE = 25.8146 DIHED = 22.4328
+ 1-4 NB = 17.7420 1-4 EEL = -695.4285 VDWAALS = 2792.2447
+ EELEC = -21285.4006 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59309.7179
+ Density = 1.0002
+ DV/DL = -74.2542
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 451000 TIME(PS) = 922.000 TEMP(K) = 301.16 PRESS = 0.0
+ Etot = -15522.5447 EKtot = 3573.4067 EPtot = -19095.9515
+ BOND = 26.6436 ANGLE = 25.8146 DIHED = 22.4328
+ 1-4 NB = 17.7420 1-4 EEL = -695.4285 VDWAALS = 2792.2447
+ EELEC = -21285.4006 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59309.7179
+ Density = 1.0002
+ DV/DL = -74.2542
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 295.44 PRESS = 0.0
+ Etot = -15479.8795 EKtot = 3505.5696 EPtot = -18985.4491
+ BOND = 20.4041 ANGLE = 26.6357 DIHED = 22.5904
+ 1-4 NB = 15.3834 1-4 EEL = -693.2370 VDWAALS = 2641.6802
+ EELEC = -21018.9059 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59551.8205
+ Density = 0.9962
+ DV/DL = -76.4106
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 452000 TIME(PS) = 924.000 TEMP(K) = 295.44 PRESS = 0.0
+ Etot = -15479.8795 EKtot = 3505.5696 EPtot = -18985.4491
+ BOND = 20.4041 ANGLE = 26.6357 DIHED = 22.5904
+ 1-4 NB = 15.3834 1-4 EEL = -693.2370 VDWAALS = 2641.6802
+ EELEC = -21018.9059 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59551.8205
+ Density = 0.9962
+ DV/DL = -76.4106
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 297.52 PRESS = 0.0
+ Etot = -15434.6689 EKtot = 3530.2212 EPtot = -18964.8901
+ BOND = 19.5682 ANGLE = 22.2111 DIHED = 22.3081
+ 1-4 NB = 15.4500 1-4 EEL = -693.9677 VDWAALS = 2696.0170
+ EELEC = -21046.4768 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.0988
+ Density = 0.9841
+ DV/DL = -76.3767
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 453000 TIME(PS) = 926.000 TEMP(K) = 297.52 PRESS = 0.0
+ Etot = -15434.6689 EKtot = 3530.2212 EPtot = -18964.8901
+ BOND = 19.5682 ANGLE = 22.2111 DIHED = 22.3081
+ 1-4 NB = 15.4500 1-4 EEL = -693.9677 VDWAALS = 2696.0170
+ EELEC = -21046.4768 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60284.0988
+ Density = 0.9841
+ DV/DL = -76.3767
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 302.34 PRESS = 0.0
+ Etot = -15468.6845 EKtot = 3587.4248 EPtot = -19056.1093
+ BOND = 21.8785 ANGLE = 21.7237 DIHED = 19.1940
+ 1-4 NB = 18.4978 1-4 EEL = -694.0579 VDWAALS = 2760.3967
+ EELEC = -21203.7422 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60483.5971
+ Density = 0.9808
+ DV/DL = -72.5375
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 454000 TIME(PS) = 928.000 TEMP(K) = 302.34 PRESS = 0.0
+ Etot = -15468.6845 EKtot = 3587.4248 EPtot = -19056.1093
+ BOND = 21.8785 ANGLE = 21.7237 DIHED = 19.1940
+ 1-4 NB = 18.4978 1-4 EEL = -694.0579 VDWAALS = 2760.3967
+ EELEC = -21203.7422 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60483.5971
+ Density = 0.9808
+ DV/DL = -72.5375
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 291.85 PRESS = 0.0
+ Etot = -15659.4620 EKtot = 3462.9131 EPtot = -19122.3751
+ BOND = 20.8006 ANGLE = 25.3703 DIHED = 21.7610
+ 1-4 NB = 18.4581 1-4 EEL = -690.8094 VDWAALS = 2852.6812
+ EELEC = -21370.6369 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60459.6989
+ Density = 0.9812
+ DV/DL = -76.6182
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 455000 TIME(PS) = 930.000 TEMP(K) = 291.85 PRESS = 0.0
+ Etot = -15659.4620 EKtot = 3462.9131 EPtot = -19122.3751
+ BOND = 20.8006 ANGLE = 25.3703 DIHED = 21.7610
+ 1-4 NB = 18.4581 1-4 EEL = -690.8094 VDWAALS = 2852.6812
+ EELEC = -21370.6369 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60459.6989
+ Density = 0.9812
+ DV/DL = -76.6182
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 287.72 PRESS = 0.0
+ Etot = -15603.1612 EKtot = 3413.9607 EPtot = -19017.1219
+ BOND = 17.5006 ANGLE = 27.3497 DIHED = 24.0762
+ 1-4 NB = 15.1931 1-4 EEL = -691.9264 VDWAALS = 2746.8594
+ EELEC = -21156.1745 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60459.6989
+ Density = 0.9812
+ DV/DL = -71.9746
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 456000 TIME(PS) = 932.000 TEMP(K) = 287.72 PRESS = 0.0
+ Etot = -15603.1612 EKtot = 3413.9607 EPtot = -19017.1219
+ BOND = 17.5006 ANGLE = 27.3497 DIHED = 24.0762
+ 1-4 NB = 15.1931 1-4 EEL = -691.9264 VDWAALS = 2746.8594
+ EELEC = -21156.1745 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60459.6989
+ Density = 0.9812
+ DV/DL = -71.9746
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 294.06 PRESS = 0.0
+ Etot = -15556.1278 EKtot = 3489.2209 EPtot = -19045.3488
+ BOND = 19.4620 ANGLE = 22.4944 DIHED = 26.9140
+ 1-4 NB = 15.1300 1-4 EEL = -691.8742 VDWAALS = 2743.6707
+ EELEC = -21181.1457 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59809.1592
+ Density = 0.9919
+ DV/DL = -84.2622
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 457000 TIME(PS) = 934.000 TEMP(K) = 294.06 PRESS = 0.0
+ Etot = -15556.1278 EKtot = 3489.2209 EPtot = -19045.3488
+ BOND = 19.4620 ANGLE = 22.4944 DIHED = 26.9140
+ 1-4 NB = 15.1300 1-4 EEL = -691.8742 VDWAALS = 2743.6707
+ EELEC = -21181.1457 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59809.1592
+ Density = 0.9919
+ DV/DL = -84.2622
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15652.2157 EKtot = 3531.7905 EPtot = -19184.0063
+ BOND = 23.4939 ANGLE = 26.7270 DIHED = 18.1042
+ 1-4 NB = 14.9032 1-4 EEL = -692.7391 VDWAALS = 2812.0485
+ EELEC = -21386.5440 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59637.9586
+ Density = 0.9947
+ DV/DL = -78.6372
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 458000 TIME(PS) = 936.000 TEMP(K) = 297.65 PRESS = 0.0
+ Etot = -15652.2157 EKtot = 3531.7905 EPtot = -19184.0063
+ BOND = 23.4939 ANGLE = 26.7270 DIHED = 18.1042
+ 1-4 NB = 14.9032 1-4 EEL = -692.7391 VDWAALS = 2812.0485
+ EELEC = -21386.5440 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59637.9586
+ Density = 0.9947
+ DV/DL = -78.6372
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 298.22 PRESS = 0.0
+ Etot = -15502.4754 EKtot = 3538.5195 EPtot = -19040.9950
+ BOND = 23.6577 ANGLE = 20.4497 DIHED = 16.7607
+ 1-4 NB = 13.3963 1-4 EEL = -689.5366 VDWAALS = 2711.5685
+ EELEC = -21137.2911 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59911.5968
+ Density = 0.9902
+ DV/DL = -65.7870
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 459000 TIME(PS) = 938.000 TEMP(K) = 298.22 PRESS = 0.0
+ Etot = -15502.4754 EKtot = 3538.5195 EPtot = -19040.9950
+ BOND = 23.6577 ANGLE = 20.4497 DIHED = 16.7607
+ 1-4 NB = 13.3963 1-4 EEL = -689.5366 VDWAALS = 2711.5685
+ EELEC = -21137.2911 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59911.5968
+ Density = 0.9902
+ DV/DL = -65.7870
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 293.62 PRESS = 0.0
+ Etot = -15517.8654 EKtot = 3484.0066 EPtot = -19001.8720
+ BOND = 20.4773 ANGLE = 29.0293 DIHED = 24.2319
+ 1-4 NB = 17.8025 1-4 EEL = -690.9206 VDWAALS = 2792.6733
+ EELEC = -21195.1656 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.9227
+ Density = 0.9881
+ DV/DL = -65.8613
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 460000 TIME(PS) = 940.000 TEMP(K) = 293.62 PRESS = 0.0
+ Etot = -15517.8654 EKtot = 3484.0066 EPtot = -19001.8720
+ BOND = 20.4773 ANGLE = 29.0293 DIHED = 24.2319
+ 1-4 NB = 17.8025 1-4 EEL = -690.9206 VDWAALS = 2792.6733
+ EELEC = -21195.1656 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.9227
+ Density = 0.9881
+ DV/DL = -65.8613
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 299.99 PRESS = 0.0
+ Etot = -15589.0531 EKtot = 3559.5664 EPtot = -19148.6195
+ BOND = 18.8189 ANGLE = 29.0936 DIHED = 18.9059
+ 1-4 NB = 15.0721 1-4 EEL = -694.6242 VDWAALS = 2695.4706
+ EELEC = -21231.3563 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59641.2782
+ Density = 0.9947
+ DV/DL = -78.5545
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 461000 TIME(PS) = 942.000 TEMP(K) = 299.99 PRESS = 0.0
+ Etot = -15589.0531 EKtot = 3559.5664 EPtot = -19148.6195
+ BOND = 18.8189 ANGLE = 29.0936 DIHED = 18.9059
+ 1-4 NB = 15.0721 1-4 EEL = -694.6242 VDWAALS = 2695.4706
+ EELEC = -21231.3563 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59641.2782
+ Density = 0.9947
+ DV/DL = -78.5545
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 294.34 PRESS = 0.0
+ Etot = -15604.6715 EKtot = 3492.5566 EPtot = -19097.2281
+ BOND = 19.3723 ANGLE = 22.6587 DIHED = 17.2571
+ 1-4 NB = 16.0360 1-4 EEL = -694.0256 VDWAALS = 2810.3400
+ EELEC = -21288.8665 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58901.4689
+ Density = 1.0072
+ DV/DL = -84.1529
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 462000 TIME(PS) = 944.000 TEMP(K) = 294.34 PRESS = 0.0
+ Etot = -15604.6715 EKtot = 3492.5566 EPtot = -19097.2281
+ BOND = 19.3723 ANGLE = 22.6587 DIHED = 17.2571
+ 1-4 NB = 16.0360 1-4 EEL = -694.0256 VDWAALS = 2810.3400
+ EELEC = -21288.8665 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 58901.4689
+ Density = 1.0072
+ DV/DL = -84.1529
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 302.19 PRESS = 0.0
+ Etot = -15559.8115 EKtot = 3585.6731 EPtot = -19145.4846
+ BOND = 24.6863 ANGLE = 16.0918 DIHED = 20.7095
+ 1-4 NB = 15.9186 1-4 EEL = -693.4088 VDWAALS = 2894.9573
+ EELEC = -21424.4393 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59838.8778
+ Density = 0.9914
+ DV/DL = -72.8544
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 463000 TIME(PS) = 946.000 TEMP(K) = 302.19 PRESS = 0.0
+ Etot = -15559.8115 EKtot = 3585.6731 EPtot = -19145.4846
+ BOND = 24.6863 ANGLE = 16.0918 DIHED = 20.7095
+ 1-4 NB = 15.9186 1-4 EEL = -693.4088 VDWAALS = 2894.9573
+ EELEC = -21424.4393 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59838.8778
+ Density = 0.9914
+ DV/DL = -72.8544
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 305.07 PRESS = 0.0
+ Etot = -15417.0166 EKtot = 3619.8447 EPtot = -19036.8613
+ BOND = 17.0834 ANGLE = 24.7677 DIHED = 25.2282
+ 1-4 NB = 16.1108 1-4 EEL = -690.4518 VDWAALS = 2852.2450
+ EELEC = -21281.8447 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.0900
+ Density = 0.9911
+ DV/DL = -81.3919
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 464000 TIME(PS) = 948.000 TEMP(K) = 305.07 PRESS = 0.0
+ Etot = -15417.0166 EKtot = 3619.8447 EPtot = -19036.8613
+ BOND = 17.0834 ANGLE = 24.7677 DIHED = 25.2282
+ 1-4 NB = 16.1108 1-4 EEL = -690.4518 VDWAALS = 2852.2450
+ EELEC = -21281.8447 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59858.0900
+ Density = 0.9911
+ DV/DL = -81.3919
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 297.07 PRESS = 0.0
+ Etot = -15526.9906 EKtot = 3524.8770 EPtot = -19051.8676
+ BOND = 18.4294 ANGLE = 23.8650 DIHED = 18.3671
+ 1-4 NB = 14.8972 1-4 EEL = -690.6166 VDWAALS = 2767.0211
+ EELEC = -21203.8309 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.0876
+ Density = 0.9892
+ DV/DL = -67.3076
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 465000 TIME(PS) = 950.000 TEMP(K) = 297.07 PRESS = 0.0
+ Etot = -15526.9906 EKtot = 3524.8770 EPtot = -19051.8676
+ BOND = 18.4294 ANGLE = 23.8650 DIHED = 18.3671
+ 1-4 NB = 14.8972 1-4 EEL = -690.6166 VDWAALS = 2767.0211
+ EELEC = -21203.8309 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.0876
+ Density = 0.9892
+ DV/DL = -67.3076
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 296.23 PRESS = 0.0
+ Etot = -15568.3836 EKtot = 3514.9756 EPtot = -19083.3591
+ BOND = 27.1097 ANGLE = 31.4446 DIHED = 24.7458
+ 1-4 NB = 14.8827 1-4 EEL = -685.3095 VDWAALS = 2742.4624
+ EELEC = -21238.6949 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.0263
+ Density = 0.9902
+ DV/DL = -73.4729
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 466000 TIME(PS) = 952.000 TEMP(K) = 296.23 PRESS = 0.0
+ Etot = -15568.3836 EKtot = 3514.9756 EPtot = -19083.3591
+ BOND = 27.1097 ANGLE = 31.4446 DIHED = 24.7458
+ 1-4 NB = 14.8827 1-4 EEL = -685.3095 VDWAALS = 2742.4624
+ EELEC = -21238.6949 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59909.0263
+ Density = 0.9902
+ DV/DL = -73.4729
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 295.36 PRESS = 0.0
+ Etot = -15580.5241 EKtot = 3504.6519 EPtot = -19085.1759
+ BOND = 17.9256 ANGLE = 27.4156 DIHED = 18.3138
+ 1-4 NB = 15.3300 1-4 EEL = -690.0333 VDWAALS = 2718.7470
+ EELEC = -21192.8745 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.3837
+ Density = 0.9847
+ DV/DL = -71.2784
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 467000 TIME(PS) = 954.000 TEMP(K) = 295.36 PRESS = 0.0
+ Etot = -15580.5241 EKtot = 3504.6519 EPtot = -19085.1759
+ BOND = 17.9256 ANGLE = 27.4156 DIHED = 18.3138
+ 1-4 NB = 15.3300 1-4 EEL = -690.0333 VDWAALS = 2718.7470
+ EELEC = -21192.8745 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60242.3837
+ Density = 0.9847
+ DV/DL = -71.2784
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 296.93 PRESS = 0.0
+ Etot = -15598.5997 EKtot = 3523.2261 EPtot = -19121.8258
+ BOND = 21.5924 ANGLE = 29.4817 DIHED = 23.8864
+ 1-4 NB = 16.2753 1-4 EEL = -693.0000 VDWAALS = 2797.6786
+ EELEC = -21317.7401 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60144.0574
+ Density = 0.9864
+ DV/DL = -75.5117
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 468000 TIME(PS) = 956.000 TEMP(K) = 296.93 PRESS = 0.0
+ Etot = -15598.5997 EKtot = 3523.2261 EPtot = -19121.8258
+ BOND = 21.5924 ANGLE = 29.4817 DIHED = 23.8864
+ 1-4 NB = 16.2753 1-4 EEL = -693.0000 VDWAALS = 2797.6786
+ EELEC = -21317.7401 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60144.0574
+ Density = 0.9864
+ DV/DL = -75.5117
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 296.58 PRESS = 0.0
+ Etot = -15540.3189 EKtot = 3519.0330 EPtot = -19059.3518
+ BOND = 20.4930 ANGLE = 21.9465 DIHED = 21.9373
+ 1-4 NB = 14.4739 1-4 EEL = -697.2065 VDWAALS = 2741.6852
+ EELEC = -21182.6812 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.7377
+ Density = 0.9864
+ DV/DL = -75.6734
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 469000 TIME(PS) = 958.000 TEMP(K) = 296.58 PRESS = 0.0
+ Etot = -15540.3189 EKtot = 3519.0330 EPtot = -19059.3518
+ BOND = 20.4930 ANGLE = 21.9465 DIHED = 21.9373
+ 1-4 NB = 14.4739 1-4 EEL = -697.2065 VDWAALS = 2741.6852
+ EELEC = -21182.6812 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60141.7377
+ Density = 0.9864
+ DV/DL = -75.6734
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 302.04 PRESS = 0.0
+ Etot = -15328.6207 EKtot = 3583.8984 EPtot = -18912.5191
+ BOND = 23.3149 ANGLE = 24.8173 DIHED = 19.9966
+ 1-4 NB = 13.6464 1-4 EEL = -682.3577 VDWAALS = 2768.4924
+ EELEC = -21080.4289 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60354.2741
+ Density = 0.9829
+ DV/DL = -70.6522
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 470000 TIME(PS) = 960.000 TEMP(K) = 302.04 PRESS = 0.0
+ Etot = -15328.6207 EKtot = 3583.8984 EPtot = -18912.5191
+ BOND = 23.3149 ANGLE = 24.8173 DIHED = 19.9966
+ 1-4 NB = 13.6464 1-4 EEL = -682.3577 VDWAALS = 2768.4924
+ EELEC = -21080.4289 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60354.2741
+ Density = 0.9829
+ DV/DL = -70.6522
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 295.94 PRESS = 0.0
+ Etot = -15520.6243 EKtot = 3511.4863 EPtot = -19032.1106
+ BOND = 17.5193 ANGLE = 24.0515 DIHED = 27.2530
+ 1-4 NB = 16.1286 1-4 EEL = -698.6404 VDWAALS = 2744.7155
+ EELEC = -21163.1380 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.2282
+ Density = 0.9820
+ DV/DL = -72.1711
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 471000 TIME(PS) = 962.000 TEMP(K) = 295.94 PRESS = 0.0
+ Etot = -15520.6243 EKtot = 3511.4863 EPtot = -19032.1106
+ BOND = 17.5193 ANGLE = 24.0515 DIHED = 27.2530
+ 1-4 NB = 16.1286 1-4 EEL = -698.6404 VDWAALS = 2744.7155
+ EELEC = -21163.1380 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60410.2282
+ Density = 0.9820
+ DV/DL = -72.1711
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 299.21 PRESS = 0.0
+ Etot = -15535.5784 EKtot = 3550.2344 EPtot = -19085.8127
+ BOND = 17.3811 ANGLE = 23.9209 DIHED = 20.0324
+ 1-4 NB = 15.1855 1-4 EEL = -691.2991 VDWAALS = 2846.0183
+ EELEC = -21317.0518 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60472.9958
+ Density = 0.9810
+ DV/DL = -68.8801
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 472000 TIME(PS) = 964.000 TEMP(K) = 299.21 PRESS = 0.0
+ Etot = -15535.5784 EKtot = 3550.2344 EPtot = -19085.8127
+ BOND = 17.3811 ANGLE = 23.9209 DIHED = 20.0324
+ 1-4 NB = 15.1855 1-4 EEL = -691.2991 VDWAALS = 2846.0183
+ EELEC = -21317.0518 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60472.9958
+ Density = 0.9810
+ DV/DL = -68.8801
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 298.12 PRESS = 0.0
+ Etot = -15382.8048 EKtot = 3537.3687 EPtot = -18920.1734
+ BOND = 22.3790 ANGLE = 20.6528 DIHED = 30.5849
+ 1-4 NB = 13.6092 1-4 EEL = -685.4566 VDWAALS = 2832.7562
+ EELEC = -21154.6990 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.2187
+ Density = 0.9825
+ DV/DL = -84.6464
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 473000 TIME(PS) = 966.000 TEMP(K) = 298.12 PRESS = 0.0
+ Etot = -15382.8048 EKtot = 3537.3687 EPtot = -18920.1734
+ BOND = 22.3790 ANGLE = 20.6528 DIHED = 30.5849
+ 1-4 NB = 13.6092 1-4 EEL = -685.4566 VDWAALS = 2832.7562
+ EELEC = -21154.6990 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60378.2187
+ Density = 0.9825
+ DV/DL = -84.6464
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 293.32 PRESS = 0.0
+ Etot = -15536.7262 EKtot = 3480.4375 EPtot = -19017.1637
+ BOND = 16.9447 ANGLE = 23.2711 DIHED = 20.2057
+ 1-4 NB = 16.0697 1-4 EEL = -688.8773 VDWAALS = 2822.8433
+ EELEC = -21227.6208 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.6111
+ Density = 0.9835
+ DV/DL = -69.1694
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 474000 TIME(PS) = 968.000 TEMP(K) = 293.32 PRESS = 0.0
+ Etot = -15536.7262 EKtot = 3480.4375 EPtot = -19017.1637
+ BOND = 16.9447 ANGLE = 23.2711 DIHED = 20.2057
+ 1-4 NB = 16.0697 1-4 EEL = -688.8773 VDWAALS = 2822.8433
+ EELEC = -21227.6208 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60317.6111
+ Density = 0.9835
+ DV/DL = -69.1694
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 299.96 PRESS = 0.0
+ Etot = -15508.9981 EKtot = 3559.1824 EPtot = -19068.1805
+ BOND = 19.9983 ANGLE = 19.6048 DIHED = 19.7108
+ 1-4 NB = 16.3511 1-4 EEL = -689.5970 VDWAALS = 2804.7679
+ EELEC = -21259.0163 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.8833
+ Density = 0.9888
+ DV/DL = -69.5176
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 475000 TIME(PS) = 970.000 TEMP(K) = 299.96 PRESS = 0.0
+ Etot = -15508.9981 EKtot = 3559.1824 EPtot = -19068.1805
+ BOND = 19.9983 ANGLE = 19.6048 DIHED = 19.7108
+ 1-4 NB = 16.3511 1-4 EEL = -689.5970 VDWAALS = 2804.7679
+ EELEC = -21259.0163 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59997.8833
+ Density = 0.9888
+ DV/DL = -69.5176
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 299.64 PRESS = 0.0
+ Etot = -15516.3056 EKtot = 3555.4175 EPtot = -19071.7231
+ BOND = 20.2075 ANGLE = 22.3440 DIHED = 25.3454
+ 1-4 NB = 14.2413 1-4 EEL = -687.4468 VDWAALS = 2727.6404
+ EELEC = -21194.0549 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.2721
+ Density = 0.9855
+ DV/DL = -67.9618
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 476000 TIME(PS) = 972.000 TEMP(K) = 299.64 PRESS = 0.0
+ Etot = -15516.3056 EKtot = 3555.4175 EPtot = -19071.7231
+ BOND = 20.2075 ANGLE = 22.3440 DIHED = 25.3454
+ 1-4 NB = 14.2413 1-4 EEL = -687.4468 VDWAALS = 2727.6404
+ EELEC = -21194.0549 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60198.2721
+ Density = 0.9855
+ DV/DL = -67.9618
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 295.85 PRESS = 0.0
+ Etot = -15622.0001 EKtot = 3510.4380 EPtot = -19132.4380
+ BOND = 16.1936 ANGLE = 25.8991 DIHED = 22.2955
+ 1-4 NB = 12.9955 1-4 EEL = -684.9474 VDWAALS = 2874.9761
+ EELEC = -21399.8505 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59875.0896
+ Density = 0.9908
+ DV/DL = -79.7362
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 477000 TIME(PS) = 974.000 TEMP(K) = 295.85 PRESS = 0.0
+ Etot = -15622.0001 EKtot = 3510.4380 EPtot = -19132.4380
+ BOND = 16.1936 ANGLE = 25.8991 DIHED = 22.2955
+ 1-4 NB = 12.9955 1-4 EEL = -684.9474 VDWAALS = 2874.9761
+ EELEC = -21399.8505 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59875.0896
+ Density = 0.9908
+ DV/DL = -79.7362
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 290.42 PRESS = 0.0
+ Etot = -15806.3157 EKtot = 3445.9795 EPtot = -19252.2952
+ BOND = 36.4567 ANGLE = 28.1579 DIHED = 18.8078
+ 1-4 NB = 15.6915 1-4 EEL = -694.2312 VDWAALS = 2779.8916
+ EELEC = -21437.0695 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.5432
+ Density = 0.9838
+ DV/DL = -81.7694
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 478000 TIME(PS) = 976.000 TEMP(K) = 290.42 PRESS = 0.0
+ Etot = -15806.3157 EKtot = 3445.9795 EPtot = -19252.2952
+ BOND = 36.4567 ANGLE = 28.1579 DIHED = 18.8078
+ 1-4 NB = 15.6915 1-4 EEL = -694.2312 VDWAALS = 2779.8916
+ EELEC = -21437.0695 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60297.5432
+ Density = 0.9838
+ DV/DL = -81.7694
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 297.18 PRESS = 0.0
+ Etot = -15598.2708 EKtot = 3526.2058 EPtot = -19124.4766
+ BOND = 15.8844 ANGLE = 28.7523 DIHED = 23.8591
+ 1-4 NB = 17.2735 1-4 EEL = -692.6580 VDWAALS = 2828.5796
+ EELEC = -21346.1676 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.4276
+ Density = 0.9805
+ DV/DL = -76.5071
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 479000 TIME(PS) = 978.000 TEMP(K) = 297.18 PRESS = 0.0
+ Etot = -15598.2708 EKtot = 3526.2058 EPtot = -19124.4766
+ BOND = 15.8844 ANGLE = 28.7523 DIHED = 23.8591
+ 1-4 NB = 17.2735 1-4 EEL = -692.6580 VDWAALS = 2828.5796
+ EELEC = -21346.1676 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60504.4276
+ Density = 0.9805
+ DV/DL = -76.5071
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 298.87 PRESS = 0.0
+ Etot = -15576.4566 EKtot = 3546.3040 EPtot = -19122.7605
+ BOND = 25.2686 ANGLE = 27.3726 DIHED = 17.0184
+ 1-4 NB = 14.5252 1-4 EEL = -684.5404 VDWAALS = 2848.5857
+ EELEC = -21370.9907 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60129.5974
+ Density = 0.9866
+ DV/DL = -70.9647
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 480000 TIME(PS) = 980.000 TEMP(K) = 298.87 PRESS = 0.0
+ Etot = -15576.4566 EKtot = 3546.3040 EPtot = -19122.7605
+ BOND = 25.2686 ANGLE = 27.3726 DIHED = 17.0184
+ 1-4 NB = 14.5252 1-4 EEL = -684.5404 VDWAALS = 2848.5857
+ EELEC = -21370.9907 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60129.5974
+ Density = 0.9866
+ DV/DL = -70.9647
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 302.37 PRESS = 0.0
+ Etot = -15489.0910 EKtot = 3587.7622 EPtot = -19076.8532
+ BOND = 17.9351 ANGLE = 27.0571 DIHED = 22.3874
+ 1-4 NB = 16.6404 1-4 EEL = -694.9621 VDWAALS = 2781.2412
+ EELEC = -21247.1524 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.6839
+ Density = 0.9916
+ DV/DL = -71.1584
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 481000 TIME(PS) = 982.000 TEMP(K) = 302.37 PRESS = 0.0
+ Etot = -15489.0910 EKtot = 3587.7622 EPtot = -19076.8532
+ BOND = 17.9351 ANGLE = 27.0571 DIHED = 22.3874
+ 1-4 NB = 16.6404 1-4 EEL = -694.9621 VDWAALS = 2781.2412
+ EELEC = -21247.1524 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59826.6839
+ Density = 0.9916
+ DV/DL = -71.1584
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 298.65 PRESS = 0.0
+ Etot = -15518.3543 EKtot = 3543.6814 EPtot = -19062.0357
+ BOND = 24.1750 ANGLE = 23.5073 DIHED = 32.4871
+ 1-4 NB = 16.5133 1-4 EEL = -701.4728 VDWAALS = 2727.8707
+ EELEC = -21185.1164 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60229.7658
+ Density = 0.9850
+ DV/DL = -74.5493
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 482000 TIME(PS) = 984.000 TEMP(K) = 298.65 PRESS = 0.0
+ Etot = -15518.3543 EKtot = 3543.6814 EPtot = -19062.0357
+ BOND = 24.1750 ANGLE = 23.5073 DIHED = 32.4871
+ 1-4 NB = 16.5133 1-4 EEL = -701.4728 VDWAALS = 2727.8707
+ EELEC = -21185.1164 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60229.7658
+ Density = 0.9850
+ DV/DL = -74.5493
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 307.63 PRESS = 0.0
+ Etot = -15384.9507 EKtot = 3650.2417 EPtot = -19035.1924
+ BOND = 21.6424 ANGLE = 23.8008 DIHED = 32.8122
+ 1-4 NB = 15.5201 1-4 EEL = -700.3891 VDWAALS = 2749.3567
+ EELEC = -21177.9355 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60411.6431
+ Density = 0.9820
+ DV/DL = -75.5076
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 483000 TIME(PS) = 986.000 TEMP(K) = 307.63 PRESS = 0.0
+ Etot = -15384.9507 EKtot = 3650.2417 EPtot = -19035.1924
+ BOND = 21.6424 ANGLE = 23.8008 DIHED = 32.8122
+ 1-4 NB = 15.5201 1-4 EEL = -700.3891 VDWAALS = 2749.3567
+ EELEC = -21177.9355 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60411.6431
+ Density = 0.9820
+ DV/DL = -75.5076
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 297.17 PRESS = 0.0
+ Etot = -15413.5433 EKtot = 3526.1204 EPtot = -18939.6637
+ BOND = 18.7473 ANGLE = 26.6772 DIHED = 27.9890
+ 1-4 NB = 14.5371 1-4 EEL = -692.5151 VDWAALS = 2820.3116
+ EELEC = -21155.4108 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60396.1882
+ Density = 0.9822
+ DV/DL = -76.1128
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 484000 TIME(PS) = 988.000 TEMP(K) = 297.17 PRESS = 0.0
+ Etot = -15413.5433 EKtot = 3526.1204 EPtot = -18939.6637
+ BOND = 18.7473 ANGLE = 26.6772 DIHED = 27.9890
+ 1-4 NB = 14.5371 1-4 EEL = -692.5151 VDWAALS = 2820.3116
+ EELEC = -21155.4108 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60396.1882
+ Density = 0.9822
+ DV/DL = -76.1128
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 288.00 PRESS = 0.0
+ Etot = -15675.0744 EKtot = 3417.2632 EPtot = -19092.3376
+ BOND = 23.8863 ANGLE = 27.1348 DIHED = 31.2055
+ 1-4 NB = 15.0526 1-4 EEL = -690.6572 VDWAALS = 2737.8084
+ EELEC = -21236.7680 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60493.5202
+ Density = 0.9807
+ DV/DL = -70.0895
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 485000 TIME(PS) = 990.000 TEMP(K) = 288.00 PRESS = 0.0
+ Etot = -15675.0744 EKtot = 3417.2632 EPtot = -19092.3376
+ BOND = 23.8863 ANGLE = 27.1348 DIHED = 31.2055
+ 1-4 NB = 15.0526 1-4 EEL = -690.6572 VDWAALS = 2737.8084
+ EELEC = -21236.7680 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60493.5202
+ Density = 0.9807
+ DV/DL = -70.0895
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 303.97 PRESS = 0.0
+ Etot = -15499.2513 EKtot = 3606.7539 EPtot = -19106.0052
+ BOND = 19.7963 ANGLE = 25.8846 DIHED = 31.2751
+ 1-4 NB = 16.0036 1-4 EEL = -691.1370 VDWAALS = 2770.0887
+ EELEC = -21277.9165 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59736.7558
+ Density = 0.9931
+ DV/DL = -74.4340
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 486000 TIME(PS) = 992.000 TEMP(K) = 303.97 PRESS = 0.0
+ Etot = -15499.2513 EKtot = 3606.7539 EPtot = -19106.0052
+ BOND = 19.7963 ANGLE = 25.8846 DIHED = 31.2751
+ 1-4 NB = 16.0036 1-4 EEL = -691.1370 VDWAALS = 2770.0887
+ EELEC = -21277.9165 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59736.7558
+ Density = 0.9931
+ DV/DL = -74.4340
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 295.17 PRESS = 0.0
+ Etot = -15681.7363 EKtot = 3502.3999 EPtot = -19184.1362
+ BOND = 26.4724 ANGLE = 28.3182 DIHED = 15.7400
+ 1-4 NB = 15.1925 1-4 EEL = -687.4656 VDWAALS = 2850.4298
+ EELEC = -21432.8236 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.4945
+ Density = 0.9932
+ DV/DL = -75.8955
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 487000 TIME(PS) = 994.000 TEMP(K) = 295.17 PRESS = 0.0
+ Etot = -15681.7363 EKtot = 3502.3999 EPtot = -19184.1362
+ BOND = 26.4724 ANGLE = 28.3182 DIHED = 15.7400
+ 1-4 NB = 15.1925 1-4 EEL = -687.4656 VDWAALS = 2850.4298
+ EELEC = -21432.8236 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59730.4945
+ Density = 0.9932
+ DV/DL = -75.8955
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 294.62 PRESS = 0.0
+ Etot = -15576.9303 EKtot = 3495.8701 EPtot = -19072.8004
+ BOND = 23.5292 ANGLE = 19.5894 DIHED = 16.2851
+ 1-4 NB = 13.0513 1-4 EEL = -691.6673 VDWAALS = 2677.9830
+ EELEC = -21131.5713 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59880.9547
+ Density = 0.9907
+ DV/DL = -73.3974
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 488000 TIME(PS) = 996.000 TEMP(K) = 294.62 PRESS = 0.0
+ Etot = -15576.9303 EKtot = 3495.8701 EPtot = -19072.8004
+ BOND = 23.5292 ANGLE = 19.5894 DIHED = 16.2851
+ 1-4 NB = 13.0513 1-4 EEL = -691.6673 VDWAALS = 2677.9830
+ EELEC = -21131.5713 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59880.9547
+ Density = 0.9907
+ DV/DL = -73.3974
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 296.40 PRESS = 0.0
+ Etot = -15493.9576 EKtot = 3516.9937 EPtot = -19010.9513
+ BOND = 37.6950 ANGLE = 20.3663 DIHED = 22.0569
+ 1-4 NB = 20.4763 1-4 EEL = -707.6501 VDWAALS = 2757.5866
+ EELEC = -21161.4822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.1329
+ Density = 0.9886
+ DV/DL = -68.9928
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 489000 TIME(PS) = 998.000 TEMP(K) = 296.40 PRESS = 0.0
+ Etot = -15493.9576 EKtot = 3516.9937 EPtot = -19010.9513
+ BOND = 37.6950 ANGLE = 20.3663 DIHED = 22.0569
+ 1-4 NB = 20.4763 1-4 EEL = -707.6501 VDWAALS = 2757.5866
+ EELEC = -21161.4822 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60010.1329
+ Density = 0.9886
+ DV/DL = -68.9928
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 301.87 PRESS = 0.0
+ Etot = -15495.3932 EKtot = 3581.8066 EPtot = -19077.1998
+ BOND = 19.5917 ANGLE = 18.6849 DIHED = 19.3884
+ 1-4 NB = 17.4152 1-4 EEL = -695.9475 VDWAALS = 2887.6416
+ EELEC = -21343.9742 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60350.4902
+ Density = 0.9830
+ DV/DL = -77.6269
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 490000 TIME(PS) = 1000.000 TEMP(K) = 301.87 PRESS = 0.0
+ Etot = -15495.3932 EKtot = 3581.8066 EPtot = -19077.1998
+ BOND = 19.5917 ANGLE = 18.6849 DIHED = 19.3884
+ 1-4 NB = 17.4152 1-4 EEL = -695.9475 VDWAALS = 2887.6416
+ EELEC = -21343.9742 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60350.4902
+ Density = 0.9830
+ DV/DL = -77.6269
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 302.44 PRESS = 0.0
+ Etot = -15440.4712 EKtot = 3588.6658 EPtot = -19029.1369
+ BOND = 23.7445 ANGLE = 20.2597 DIHED = 21.1688
+ 1-4 NB = 13.8641 1-4 EEL = -695.2518 VDWAALS = 2785.7165
+ EELEC = -21198.6386 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.3353
+ Density = 0.9891
+ DV/DL = -80.2936
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 491000 TIME(PS) = 1002.000 TEMP(K) = 302.44 PRESS = 0.0
+ Etot = -15440.4712 EKtot = 3588.6658 EPtot = -19029.1369
+ BOND = 23.7445 ANGLE = 20.2597 DIHED = 21.1688
+ 1-4 NB = 13.8641 1-4 EEL = -695.2518 VDWAALS = 2785.7165
+ EELEC = -21198.6386 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59977.3353
+ Density = 0.9891
+ DV/DL = -80.2936
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 300.69 PRESS = 0.0
+ Etot = -15438.6651 EKtot = 3567.8433 EPtot = -19006.5083
+ BOND = 25.2088 ANGLE = 22.5299 DIHED = 26.2283
+ 1-4 NB = 16.6616 1-4 EEL = -699.3968 VDWAALS = 2807.7751
+ EELEC = -21205.5153 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.7806
+ Density = 0.9892
+ DV/DL = -79.4467
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 492000 TIME(PS) = 1004.000 TEMP(K) = 300.69 PRESS = 0.0
+ Etot = -15438.6651 EKtot = 3567.8433 EPtot = -19006.5083
+ BOND = 25.2088 ANGLE = 22.5299 DIHED = 26.2283
+ 1-4 NB = 16.6616 1-4 EEL = -699.3968 VDWAALS = 2807.7751
+ EELEC = -21205.5153 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59969.7806
+ Density = 0.9892
+ DV/DL = -79.4467
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 298.33 PRESS = 0.0
+ Etot = -15503.7117 EKtot = 3539.8618 EPtot = -19043.5735
+ BOND = 18.9294 ANGLE = 27.5777 DIHED = 23.7247
+ 1-4 NB = 18.7132 1-4 EEL = -697.1437 VDWAALS = 2842.8305
+ EELEC = -21278.2054 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59510.6753
+ Density = 0.9969
+ DV/DL = -72.9478
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 493000 TIME(PS) = 1006.000 TEMP(K) = 298.33 PRESS = 0.0
+ Etot = -15503.7117 EKtot = 3539.8618 EPtot = -19043.5735
+ BOND = 18.9294 ANGLE = 27.5777 DIHED = 23.7247
+ 1-4 NB = 18.7132 1-4 EEL = -697.1437 VDWAALS = 2842.8305
+ EELEC = -21278.2054 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59510.6753
+ Density = 0.9969
+ DV/DL = -72.9478
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 300.41 PRESS = 0.0
+ Etot = -15449.7629 EKtot = 3564.4919 EPtot = -19014.2549
+ BOND = 22.0889 ANGLE = 28.8485 DIHED = 18.1950
+ 1-4 NB = 15.1114 1-4 EEL = -691.3660 VDWAALS = 2771.8221
+ EELEC = -21178.9548 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.5327
+ Density = 0.9899
+ DV/DL = -70.9079
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 494000 TIME(PS) = 1008.000 TEMP(K) = 300.41 PRESS = 0.0
+ Etot = -15449.7629 EKtot = 3564.4919 EPtot = -19014.2549
+ BOND = 22.0889 ANGLE = 28.8485 DIHED = 18.1950
+ 1-4 NB = 15.1114 1-4 EEL = -691.3660 VDWAALS = 2771.8221
+ EELEC = -21178.9548 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59928.5327
+ Density = 0.9899
+ DV/DL = -70.9079
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 289.55 PRESS = 0.0
+ Etot = -15600.5280 EKtot = 3435.6914 EPtot = -19036.2194
+ BOND = 22.9358 ANGLE = 17.7974 DIHED = 21.7365
+ 1-4 NB = 14.9947 1-4 EEL = -689.6469 VDWAALS = 2756.1765
+ EELEC = -21180.2135 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59491.3127
+ Density = 0.9972
+ DV/DL = -65.8585
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 495000 TIME(PS) = 1010.000 TEMP(K) = 289.55 PRESS = 0.0
+ Etot = -15600.5280 EKtot = 3435.6914 EPtot = -19036.2194
+ BOND = 22.9358 ANGLE = 17.7974 DIHED = 21.7365
+ 1-4 NB = 14.9947 1-4 EEL = -689.6469 VDWAALS = 2756.1765
+ EELEC = -21180.2135 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 59491.3127
+ Density = 0.9972
+ DV/DL = -65.8585
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 301.37 PRESS = 0.0
+ Etot = -15504.5538 EKtot = 3575.8623 EPtot = -19080.4161
+ BOND = 23.5282 ANGLE = 18.1518 DIHED = 30.5205
+ 1-4 NB = 15.9727 1-4 EEL = -692.0792 VDWAALS = 2770.9653
+ EELEC = -21247.4754 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.1691
+ Density = 0.9866
+ DV/DL = -74.5464
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 496000 TIME(PS) = 1012.000 TEMP(K) = 301.37 PRESS = 0.0
+ Etot = -15504.5538 EKtot = 3575.8623 EPtot = -19080.4161
+ BOND = 23.5282 ANGLE = 18.1518 DIHED = 30.5205
+ 1-4 NB = 15.9727 1-4 EEL = -692.0792 VDWAALS = 2770.9653
+ EELEC = -21247.4754 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60130.1691
+ Density = 0.9866
+ DV/DL = -74.5464
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 301.15 PRESS = 0.0
+ Etot = -15421.6426 EKtot = 3573.2546 EPtot = -18994.8972
+ BOND = 20.3177 ANGLE = 23.8059 DIHED = 18.8120
+ 1-4 NB = 12.9977 1-4 EEL = -684.5636 VDWAALS = 2757.2897
+ EELEC = -21143.5566 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60391.4905
+ Density = 0.9823
+ DV/DL = -71.6191
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 497000 TIME(PS) = 1014.000 TEMP(K) = 301.15 PRESS = 0.0
+ Etot = -15421.6426 EKtot = 3573.2546 EPtot = -18994.8972
+ BOND = 20.3177 ANGLE = 23.8059 DIHED = 18.8120
+ 1-4 NB = 12.9977 1-4 EEL = -684.5636 VDWAALS = 2757.2897
+ EELEC = -21143.5566 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60391.4905
+ Density = 0.9823
+ DV/DL = -71.6191
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 297.23 PRESS = 0.0
+ Etot = -15458.6974 EKtot = 3526.8291 EPtot = -18985.5265
+ BOND = 28.9987 ANGLE = 24.3473 DIHED = 19.9750
+ 1-4 NB = 14.7518 1-4 EEL = -692.5312 VDWAALS = 2689.7049
+ EELEC = -21070.7730 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.3382
+ Density = 0.9854
+ DV/DL = -83.3411
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 498000 TIME(PS) = 1016.000 TEMP(K) = 297.23 PRESS = 0.0
+ Etot = -15458.6974 EKtot = 3526.8291 EPtot = -18985.5265
+ BOND = 28.9987 ANGLE = 24.3473 DIHED = 19.9750
+ 1-4 NB = 14.7518 1-4 EEL = -692.5312 VDWAALS = 2689.7049
+ EELEC = -21070.7730 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60203.3382
+ Density = 0.9854
+ DV/DL = -83.3411
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 290.95 PRESS = 0.0
+ Etot = -15635.4394 EKtot = 3452.2446 EPtot = -19087.6841
+ BOND = 17.8003 ANGLE = 23.4676 DIHED = 23.4923
+ 1-4 NB = 13.1531 1-4 EEL = -687.2411 VDWAALS = 2656.7268
+ EELEC = -21135.0831 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.6648
+ Density = 0.9882
+ DV/DL = -73.0861
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 499000 TIME(PS) = 1018.000 TEMP(K) = 290.95 PRESS = 0.0
+ Etot = -15635.4394 EKtot = 3452.2446 EPtot = -19087.6841
+ BOND = 17.8003 ANGLE = 23.4676 DIHED = 23.4923
+ 1-4 NB = 13.1531 1-4 EEL = -687.2411 VDWAALS = 2656.7268
+ EELEC = -21135.0831 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60034.6648
+ Density = 0.9882
+ DV/DL = -73.0861
+ ------------------------------------------------------------------------------
+
+
+| TI region 1
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 304.99 PRESS = 0.0
+ Etot = -15461.4295 EKtot = 3618.9199 EPtot = -19080.3494
+ BOND = 29.2180 ANGLE = 26.7717 DIHED = 23.7764
+ 1-4 NB = 14.7011 1-4 EEL = -688.6730 VDWAALS = 2744.2043
+ EELEC = -21230.3479 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60465.2625
+ Density = 0.9811
+ DV/DL = -70.4435
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 304.99 PRESS = 0.0
+ Etot = -15461.4295 EKtot = 3618.9199 EPtot = -19080.3494
+ BOND = 29.2180 ANGLE = 26.7717 DIHED = 23.7764
+ 1-4 NB = 14.7011 1-4 EEL = -688.6730 VDWAALS = 2744.2043
+ EELEC = -21230.3479 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60465.2625
+ Density = 0.9811
+ DV/DL = -70.4435
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.71 PRESS = 0.0
+ Etot = -15539.9187 EKtot = 3532.4838 EPtot = -19072.4026
+ BOND = 21.2707 ANGLE = 23.6501 DIHED = 22.7512
+ 1-4 NB = 15.6430 1-4 EEL = -691.7446 VDWAALS = 2778.7423
+ EELEC = -21242.7153 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.0875
+ Density = 0.9882
+ DV/DL = -74.2156
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.99 PRESS = 0.0
+ Etot = 83.5815 EKtot = 47.3676 EPtot = 66.2821
+ BOND = 4.1932 ANGLE = 3.8320 DIHED = 4.0990
+ 1-4 NB = 1.4952 1-4 EEL = 4.4356 VDWAALS = 66.4810
+ EELEC = 105.9147 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 355.5016
+ Density = 0.0059
+ DV/DL = 4.5564
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 50000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.71 PRESS = 0.0
+ Etot = -15539.9187 EKtot = 3532.4838 EPtot = -19072.4026
+ BOND = 21.2707 ANGLE = 23.6501 DIHED = 22.7512
+ 1-4 NB = 15.6430 1-4 EEL = -691.7446 VDWAALS = 2778.7423
+ EELEC = -21242.7153 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60035.0875
+ Density = 0.9882
+ DV/DL = -74.2156
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.99 PRESS = 0.0
+ Etot = 83.5815 EKtot = 47.3676 EPtot = 66.2821
+ BOND = 4.1932 ANGLE = 3.8320 DIHED = 4.0990
+ 1-4 NB = 1.4952 1-4 EEL = 4.4356 VDWAALS = 66.4810
+ EELEC = 105.9147 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 355.5016
+ Density = 0.0059
+ DV/DL = 4.5564
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 50000 STEPS
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 3.99 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -73.4748
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -73.4748
+ ------------------------------------------------------------------------------
+
+|===============================================================================
+
+| TI region 1
+
+
+ A V E R A G E S O V E R 500000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.42 PRESS = 0.0
+ Etot = -15549.3429 EKtot = 3529.0111 EPtot = -19078.3540
+ BOND = 21.3237 ANGLE = 23.8708 DIHED = 23.0625
+ 1-4 NB = 15.7079 1-4 EEL = -691.5248 VDWAALS = 2782.1505
+ EELEC = -21252.9447 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60073.0928
+ Density = 0.9876
+ DV/DL = -73.9280
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.87 PRESS = 0.0
+ Etot = 146.5605 EKtot = 57.7544 EPtot = 109.9915
+ BOND = 4.0996 ANGLE = 3.9202 DIHED = 3.9497
+ 1-4 NB = 1.4822 1-4 EEL = 4.4781 VDWAALS = 78.4929
+ EELEC = 165.5469 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 353.3645
+ Density = 0.0058
+ DV/DL = 4.4806
+ ------------------------------------------------------------------------------
+
+
+| TI region 2
+
+
+ A V E R A G E S O V E R 500000 S T E P S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 297.42 PRESS = 0.0
+ Etot = -15549.3429 EKtot = 3529.0111 EPtot = -19078.3540
+ BOND = 21.3237 ANGLE = 23.8708 DIHED = 23.0625
+ 1-4 NB = 15.7079 1-4 EEL = -691.5248 VDWAALS = 2782.1505
+ EELEC = -21252.9447 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 60073.0928
+ Density = 0.9876
+ DV/DL = -73.9280
+ ------------------------------------------------------------------------------
+
+
+ R M S F L U C T U A T I O N S
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.87 PRESS = 0.0
+ Etot = 146.5605 EKtot = 57.7544 EPtot = 109.9915
+ BOND = 4.0996 ANGLE = 3.9202 DIHED = 3.9497
+ 1-4 NB = 1.4822 1-4 EEL = 4.4781 VDWAALS = 78.4929
+ EELEC = 165.5469 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 353.3645
+ Density = 0.0058
+ DV/DL = 4.4806
+ ------------------------------------------------------------------------------
+
+
+ DV/DL, AVERAGES OVER 500000 STEPS
+
+
+ NSTEP = 500000 TIME(PS) = 1020.000 TEMP(K) = 4.87 PRESS = 0.0
+ Etot = 0.0000 EKtot = 0.0000 EPtot = -73.1889
+ BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
+ 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000
+ EELEC = -79.8701 EHBOND = 0.0000 RESTRAINT = 0.0000
+ EKCMT = 0.0000 VIRIAL = 0.0000 VOLUME = 0.0000
+ Density = 0.0000
+ DV/DL = -73.1889
+ ------------------------------------------------------------------------------
+
+| MC Barostat: 5000 volume changes attempted.
+| MC Barostat: 1992 changes successful ( 39.84%)
+ ------------------------------------------------------------------------------
+
+--------------------------------------------------------------------------------
+ 5. TIMINGS
+--------------------------------------------------------------------------------
+
+| NonSetup CPU Time in Major Routines:
+|
+| Routine Sec %
+| ------------------------------
+| Nonbond 206.85 80.16
+| Bond 0.00 0.00
+| Angle 0.00 0.00
+| Dihedral 0.00 0.00
+| Shake 4.32 1.67
+| RunMD 44.78 17.35
+| Other 2.09 0.81
+| ------------------------------
+| Total 258.04
+
+| PME Nonbond Pairlist CPU Time:
+|
+| Routine Sec %
+| ---------------------------------
+| Set Up Cit 0.00 0.00
+| Build List 0.00 0.00
+| ---------------------------------
+| Total 0.00 0.00
+
+| PME Direct Force CPU Time:
+|
+| Routine Sec %
+| ---------------------------------
+| NonBonded Calc 0.00 0.00
+| Exclude Masked 0.00 0.00
+| Other 0.39 0.15
+| ---------------------------------
+| Total 0.39 0.15
+
+| PME Reciprocal Force CPU Time:
+|
+| Routine Sec %
+| ---------------------------------
+| 1D bspline 0.00 0.00
+| Grid Charges 0.00 0.00
+| Scalar Sum 0.00 0.00
+| Gradient Sum 0.00 0.00
+| FFT 0.00 0.00
+| ---------------------------------
+| Total 0.00 0.00
+
+| Final Performance Info:
+| -----------------------------------------------------
+| Average timings for last 37000 steps:
+| Elapsed(s) = 19.15 Per Step(ms) = 0.52
+| ns/day = 333.82 seconds/ns = 258.82
+|
+| Average timings for all steps:
+| Elapsed(s) = 259.07 Per Step(ms) = 0.52
+| ns/day = 333.50 seconds/ns = 259.07
+| -----------------------------------------------------
+
+| Setup CPU time: 0.88 seconds
+| NonSetup CPU time: 258.04 seconds
+| Total CPU time: 258.92 seconds 0.07 hours
+
+| Setup wall time: 1 seconds
+| NonSetup wall time: 259 seconds
+| Total wall time: 260 seconds 0.07 hours
diff --git a/src/alchemtest/amber/simplesolvated/descr.rst b/src/alchemtest/amber/simplesolvated/descr.rst
new file mode 100644
index 0000000..5738b4e
--- /dev/null
+++ b/src/alchemtest/amber/simplesolvated/descr.rst
@@ -0,0 +1,22 @@
+Amber: Small molecule thermodynamic integration free energy difference in water. This example uses ligands 17124-1 to 18637-1 from J. Am. Chem. Soc. 2015, 137, 2695−2703.
+=========================
+
+Notes
+-----
+Data Set Characteristics:
+ :Number of Legs: 2 (charge, vdw)
+ :Number of Windows: 5 for charge, 12 for vdw
+ :Length of Windows: 1ns
+ :System Size: 5979 atoms
+ :Temperature: 300 K
+ :Pressure: 1 bar
+ :Alchemical Pathway: (charge + vdw) in ligand 1 --> (charge + vdw) in ligand 2, charge and vdw are running in parellel, soft core is used in vdw
+ :Experimental Free Energy difference: N/A
+ :Missing Values: None
+ :Date: Oct 2017
+ :Donor: Silicon Therapeutics
+ :License: `CC0 `_ Public Domain Dedication
+
+Small molecule perturbation in water, alchemically turned ligand 1 into ligand 2 in water
+
+This dataset was generated using the `Amber