[lammps-users] Compass parameters in lammps


I am a new user to lammps. My research group and I use the COMPASS force-field in
our simulations.
We use Material Studio to build the initial configuration. We then use the
msi2lmp tool in LAMMPS so that we can run the simulation in LAMMPS. This tool does
not have COMPASS parameters built in it. Hence my research group is manually
altering the output file.
We have managed to get the COMPASS parameters for simple atoms like Carbon and
Hydrogen after going through some papers. It would be of great help to us if you
could advice on how we can get the COMPASS parameters for all/many more atoms.


Anirudh Udupa

In general, you need a tool that transforms Mat Studio output
(including its COMPASS ff assignments) to LAMMPS input.
Msi2lmp is meant to be that tool, but it is old. If it is not
working, then you (or someone) will need to modify it to
work with the current Mat Studio product. This also assumes
you have the COMPASS param files provided with Mat Studio,
which msi2lmp simply reads. Those param files
are proprietary and are not part of LAMMPS.