Forcefield param assignment component

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.

Basic Usage

# 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

Models and subcomponents

This component provides 4 models derived from MMSchema:

• ParamInput
• ComputeInput
• ParamOutput
• ComputeOutput

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:

• PrepComponent
• ComputeComponent
• PostComponent

from mmic_ffpa.components import PrepComponent, ComputeComponent, PostComponent

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.1.