OpenMMSystemGeneratorFFSettings

pydantic model openfe.protocols.settings.OpenMMSystemGeneratorFFSettings

Parameters to set up the force field with OpenMM ForceFields

Note

Right now we just basically just grab what we need for the openmmforcefields.system_generators.SystemGenerator signature. See the OpenMMForceField SystemGenerator documentation for more details.

Create a new model by parsing and validating input data from keyword arguments.

Raises ValidationError if the input data cannot be parsed to form a valid model.

field constraints: str | None = 'hbonds'

Constraints to be applied to system. One of ‘hbonds’, ‘allbonds’, ‘hangles’ or None, default ‘hbonds’

field rigid_water: bool = True

field remove_com: bool = False

field hydrogen_mass: float = 3.0

Mass to be repartitioned to hydrogens from neighbouring heavy atoms (in amu), default 3.0

field forcefields: list[str] = ['amber/ff14SB.xml', 'amber/tip3p_standard.xml', 'amber/tip3p_HFE_multivalent.xml', 'amber/phosaa10.xml']

List of force field paths for all components except SmallMoleculeComponent

field small_molecule_forcefield: str = 'openff-2.0.0'

Name of the force field to be used for SmallMoleculeComponent