metady.inp

#! MD B97-3c CPCM
! MD XTB2 ALPB(water)
#! MD BLYP D3 def2-SVP def2/J CPCM
%maxcore  6000
%pal nprocs  8 end
%md
#restart ifexists  # Continue MD by reading [basename].mdrestart if it exists. In this case "initvel" should be commented
#minimize  # Do minimization prior to MD simulation
 timestep 1.0_fs  # This stepsize is safe at several hundreds of Kelvin
 initvel 300.00_k no_overwrite # Assign velocity according to temperature for atoms whose velocities are not available
 thermostat CSVR 300.00_k timecon 20.0_fs  # Target temperature and coupling time constant
 dump position stride 1 format xyz filename "pos.xyz"  # Dump position every "stride" steps
#dump force stride 1 format xyz filename "force.xyz"  # Dump force every "stride" steps
#dump velocity stride 1 format xyz filename "vel.xyz"  # Dump velocity every "stride" steps
#dump gbw stride 20 filename "wfn"  # Dump wavefunction to "wfn[step].gbw" files every "stride" steps
 
#Manage_Colvar Define 1 Distance Group 30 31 atom 22
#Manage_Colvar Define 1 Distance atom 30 atom 22
Manage_Colvar Define 1 Distance atom 30 atom 5

Metadynamics Colvar 1 Scale 1.0_A Wall Lower 0.0 50.0 Upper 2.6 50.0 Range 0.0 5.0 100

Metadynamics HillSpawn 40 0.5 0.5 Store 500
Metadynamics WellTempered 15000_K
# Metadynamics Lagrange 100.0 10.0 200.0_K 10.0_fs
run  5000  CenterCOM # Number of MD steps
end
# %cpcm
#  smd true
#  SMDsolvent "WATER"
# end
* xyzfile -1 1 assoc_assoc2_opt.xyz