MMIC for force field parameter assignment with GMX
# Import MMSchema Molecule
from mmelemental.models import Molecule
# Import FFPA component with GMX
from mmic_ffpa_gmx.components import AssignGmxComponent
# Prepare input model
mol = Molecule.from_file(path_to_file)
inp = {
"molecule": {"mol_name": mol},
"forcefield": {"mol_name": "amber99"},
"engine": "gmx",
}
# Run FF parameter assignment
outp = AssignGmxComponent.compute(inp)
# Extract molecule, forcefield (MMSchema) objects
mol, ff = outp.molecule, outp.forcefield
Copyright (c) 2021, Andrew Abi-Mansour
Project based on the Computational Molecular Science Python Cookiecutter version 1.5.