This is part of the MolSSI Molecular Mechanics Interoperable Components (MMIC) project. This package provides a component for generating parameterized molecules from existing force fields.
# Import main component for running the computation
from mmic_ffpa import RunComponent
# Import the param input and molecule models that comply with MMSchema
from mmic_ffpa.models.input import ParamInput
from mmelemental.models.molecule import Molecule
# Create an MMSchema molecule
mol = Molecule.from_file(path_to_file)
# Create input for Amber99 FF (optionally) using the GMX engine
paramInput = ParamInput(mol=mol, forcefield='amber99', engine='gmx')
paramOutput = RunComponent.compute(paramInput)
# Extract MMSchema mol and its associated ff object
mol, ff = paramOutput.mol, paramOutput.ff
This component provides 4 models derived from MMSchema:
from mmic_ffpa.models.input import ParamInput, ComputeInput, ParamOutput, ComputeOutput
This package provides 3 components for assigning force field parameters to a given MMSchema molecule:
from mmic_ffpa.components import PrepComponent, ComputeComponent, PostComponent
Project based on the Computational Molecular Science Python Cookiecutter version 1.1.