openff.interchange.components.foyer.FoyerElectrostaticsHandler

pydantic model openff.interchange.components.foyer.FoyerElectrostaticsHandler[source]

Bases: PotentialHandler

Handler storing electrostatics potentials as produced by a Foyer force field.

Fields

charges (Dict[openff.interchange.models.TopologyKey, float])
cutoff (openff.interchange.types.FloatQuantity)
expression (str)
periodic_potential (str)
scale_13 (float)
scale_14 (float)
scale_15 (float)
type (str)

field type: str = 'Electrostatics'

field periodic_potential: str = 'Ewald3D-ConductingBoundary'

field expression: str = 'coul'

field charges: Dict[TopologyKey, float] = {}

field scale_13: float = 0.0

field scale_14: float = 0.5

field scale_15: float = 1.0

field cutoff: FloatQuantity = <Quantity(9.0, 'angstrom')>

property charges_with_virtual_sites: Get the total partial charge on each atom, including virtual sites.

store_charges(atom_slots: Dict[TopologyKey, PotentialKey], force_field: Forcefield)[source]: Look up fixed charges (a.k.a. library charges) from the force field and store them in self.charges.