Sir,
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.
Thanks,
Anirudh Udupa