Version 5.2.1

Bug fix release. 🐞

• Fixed a Bug in which using the temprun keyword did not finish properly
• Removed SimMD keyword and replaced total simulation time keyword with tmax

Version 5.2.0

Major release for the QCxMS package.
New features are introduced. The structure of TMP files is changed; older setups are not supported. The newest PlotMS version >= 6.1.0 has to be used.

General:

• file formats available. the formats of the mctc library can be read (e.g. .xyz files). No conversion to coord files needed. To read any other file than coord use

qcxms -i <structure_file>.xyz  

• updated information after finished runs
• legacy support (QCEIMS 4.7 style) with pseudo-random distr. of IEE (use keyword legacy in qcxms.in)
• fixed bug in which the structure was averaged over the last 50 steps of MDs instead the 50 steps after fragmentation
• added pbeh-3c as Turbomole input
• changed the command line option from -prod to --prod for only sampling the production runs

CID

• enabled computation of negative and multiple charged structures; in the qcxms.in file, use

charge <integer> 

• the MFP calculations are reduced to being 100x the number of atoms in the molecule
• lchamb default value reduced from 0.25 to 0.2 to reduce the number of collisions
• fixed Temprun not writing the correct fragments
• increased minimum simulation distance to 17A
• use ecom to compute the collisions in the center-of-mass frame
• MFP simulation time manually set with tmax

EI

• DEA no longer its own mode; for negative EI, use in qcxms.in the keyword charge -1
• For setting IEE range manually, the scan function is no longer needed. Using upper and lower automatically detects the correct settings

Version 5.1.3

CID performance release. Collision distance for collisions now depend on the ion velocity, decreasing simulation times. Furthermore, the mean-free-path MD is reduced dependent on the size of ion and number of collision. Manual settings of distance in number of steps (dist <integer>) and simulation MD steps (simmd <integer>) made possible. (issue #19 ) Default settings changed, increasing number of igc and fgc collisions for the general activation run-type (fullauto).

General:

• ORCA 5.0 useable -> use orca5 instead of orca in qcxms.in (issue #23 )
• ORCA gridsizes manually changeable (default = 2) (issue #18 )
• moved energy terms at the end of MD to verbose

CID:

• collision distance: ion velocity dependent -- (20 x no. atoms) steps until collision
• MFP sampling -> no. of collisions and size of ion -- (1/2 x no. atoms x no. collisions x 100) steps
• reduced ESI sampling time
• increased default collision cell length from 12.5 cm to 25 cm (lchamb 0.25)
• stopping condition of E(COM) changed from 0.4 eV to 0.75 eV

Version 5.1.2

Performance release. The executable was linked against AVX2 processor extension for increased performance at modern processor architectures. Bugfixes and improved output information.

General:

• new build updates performance (linked against AVX2)
• allow finding tblite as dependency (merge #16 )
• added -qcpath flag for setting the QC path outside the default (issue #8 )
• new pqcxms run-script improves performance and stability for local calculations (issue #3 )

CID:

• added CID run-type exiting conditions and info (issue #9 )
• Bugfix for too small distances after first collision (hotfix) 🐞

EI:

• info now provides correct distribution function (G iee vs. P iee)

Version 5.1.1

Release of the source code and bugfixes. The EI impact-excess-energy (IEE) energy is now Box-Muller distributed to guarantee better randomization for the production runs. Repeating runs now display greater differences. Fixes for CID run-types.

General:

• Improved ending if no coord file is found (issue #7 )

EI:

• IEE energy now Box-Muller distributed; decreases pseudo-randomness of production runs

CID:

• Introduced more detailed error output for CID run-types ( issue #9 )
• FullAuto (general activation run-type) now set to default
• Setting amount of fragmentation processes CollSec fixed 🐞
• setcoll now also enabled for CollSec runs

Version 5.1.0

Major release, including the implementation of the tight binding library tblite as substitution for the current GFNn-xTB implementations. The library enables GFN1- and GFN2 calculations utilizing the newest xTB versions (6.4. and newer), thus significantly decreasing the wall timings when using xTB as QC program in QCxMS. Enables updates to the newest xTB versions.
Information printed in the xtb.last file is reduced. Overall redesigning of the code and increase readability of the program's output.

General:

• tblite implementation -> significant computational speed-up of GFNn-xTB calculations; newest xTB version available (see: tblite)
• overall re-design of the code; preparing for source code release
• increased precision of calculated values, including atomic masses
• Updated program output; reducing unnecessary output by included verbose flag (-v)
• IP-Program now correspond to chosen QC-Program
• Fixed issues with wrong Hamiltonians for SQM methods (other than xTB)
• Fixed issue with getres script (issue #5 ) and PlotMS script (see PlotMS repository )
• Fixed issue with timings (issue #6 )

CID:

• Fixed issues with MNDO (issue #4 ) and MSINDO, now both usable with CID 🐞
• Fixed issue with ESI scaling 🪲
• Fixed issue with molecular radii leading to too large number of collisions 🐞
• Reduced mean-free-path default value from 10 ps to 8 ps
• Increased E(LAB) default value from 25 eV to 40 eV

Version 5.0.3

Maintenance and bugfix release. First updates on appearances and information of the program.

Calculation of the molecular radius important to the CID module is redesigned. The arvo.f file, causing bugs (#2), is now obsolete. This results in a better description of the radii and increases the number of collisions for the automatic general activation run-type (fullauto). This has to be considered when comparing to older versions.

Overall:

• Fixed issue with EI module production runs not stopping 🪲
• Updated license information
• Implemented citation information
• Updated program parameter output

CID module:

• Redesigned the molecular radii calculation. 🪲
• Cleaned up output information, collision information, after-collision information

Version 5.0.2

• Small bug fixes, not performance relevant.
• Setcoll now works as intended
• Version number now corrected

Initial release of QCxMS

Initial release of the QCxMS executable.

With this release, the latest QCEIMS code v.4.7 will be converted into QCxMS v. 5.0

Please be advised that the source code is not provided within this release.