This is part of the MolSSI Molecular Mechanics Interoperable Components (MMIC) project. This package provides a strategy component for running energy minimization based on a force field.
# Import molecule data model
from mmelemental.models.molecule import Molecule
# Construct molecule object
solute = Molecule.from_file(path_to_file)
solvent = Molecule.from_file(path_to_file)
# Construct input data model from molecule object
inop = {
"mol":{
"solute": solute, "solvent": solvent
},
nsteps=1e4
}# Import generic component for running energy minimization
from mmic_optim.components import OptimComponent
# Run minimization
outop = OptimComponent.compute(inop)pot_energy = outop.observables["pot_energy"]
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