forcefield-utilities

This repository contains utility functions and classes necessary to convert xml forcefields to foyer and gmso Forcefields.

Install Instructions

This package is available on conda-forge. Use the following command to install:

$ conda install -c conda-forge forcefield-utilities

How to use this package to load foyer or GMSO forcefields:

import forcefield_utilities as ff_utils

#get foyer and gmso forcefields stored in foyer/forcefields
foyer_opls = ff_utils.FoyerFFs.GetFF('oplsaa')
gmso_opls = foyer_opls.to_gmso_ff()

#get foyer and gmso forcefields from a local xml
ffxml_loader = ff_utils.FoyerFFs()
my_foyer_xml = ffxml_loader.load("PATH_TO_FILE/MYFILE.xml", rel_to_module=False)
my_gmso_forcefield = my_foyer_xml['MYFILE.xml'].to_gmso_ff()