dpolfit.openmm.ffxml

This module contains functions to customize openmm xml force field files.

Functions

create_forcefield(polarizability[, ...])	Function to create force field to use with OpenMM
get_ff_data(ff_file)	[TODO:description]
get_ff_structure(atoms, residue)
get_pgrp(oemol)	Function to define polarization group based on rotatable bonds
write_ff_xml(data)	[TODO:description]