License
Software, the MSXC system and tools are shared with a
CC-BY-NC license.
MSXC
The MSXC system provides template input files for different types of calculations (optimization, TS search, single-point, frequencies, UV-vis, MECP, etc.), which work for specific versions of the AMS/ADF program. This ensures that for a given project always the same ADF version will be used, with the same solvent, and with correct input for that specific ADF version. It will automatically check which atoms are present, and with the provided overall charge presents only those spin states that are possible for that system. Furthermore, it will automagically obtain coordinates from an AMS/ADF output, from which a new input is set up (i.e. setting up a frequencies run from an output file is done within 2 seconds). Moreover, the complexity of sending jobs to different queuing systems on different compute clusters is hidden within the provided submit script. Not only does it work as quality control, it also simplifies the workload for the users, since from a simple XYZ file it is easy to create input files, and submit these.
MSXC Input handling
Mainly for internal use within the Swart Lab
- ① Start with a XYZ file (from CCDC or AMS-GUI)
- ② Run \(msinp\) to prepare input for geometry optimization and run job
- ③ Run \(msinp\) for frequencies input and run job
- ④ Use \(getfreqs\) to check the frequencies
- ⑤ Run \(msinp\) for UV-Vis/NMR/EPR input and run job
Availability
The MSXC system is fully available on the machines to which the Swart Lab has access. Simply add these lines to your $HOME/.bashrc file:
- Beta cluster (Girona):
export MSXC=/users/marcel/msxc
export PATH=$PATH:$MSXC/bin
- Pirineus cluster (Barcelona):
export MSXC=/home/mswart/msxc
export PATH=$PATH:$MSXC/bin
- Habrok cluster (Groningen):
export MSXC=/home1/public/hb-MSXC/msxc
export PATH=$PATH:$MSXC/bin
MSXC Python and Javascript tools