[lammps-users] How to built lamps for organic molecular crystals using GAFF face field from cif file

Dear All,

I would like to ruing some NVT simulations for organic molecular crystals. I have the cif files. I would like to use GAFF force field and Amber tools to prepare the input.
I have been able to assign the RESP charge and crate the lib files for the unit. But I don’t know how to go further for the crystals. Thanks in advance.


LAMMPS generally does not support importing topology and parameter data from other simulation tools and instead depends on external tools to generate data or input files.
A few, simple tools that were contributed by LAMMPS users are in the LAMMPS tools folder, but most of those are unmaintained and untested by the LAMMPS developers, so you have to use them at your own risk and possible need to update/expand/correct them for your needs.

Beyond that, you may need to look for tools or toolkits that can help with preparation of simulation inputs, some are listed here: https://www.lammps.org/prepost.html
But I just spend a few minutes on google and came across this: https://mosdef.org/index.html
Never used it, but this looks like it can help you.