molssi/mmic_ffpa_gmx

Tactic MMIC for force field parameter assignment with gmx

mmic_ffpa_gmx

MMIC for force field parameter assignment with GMX

Snippet

# 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

Copyright (c) 2021, Andrew Abi-Mansour

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.5.