openff.interchange.components.foyer.FoyerElectrostaticsHandler

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

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

Config

arbitrary_types_allowed: bool = True
json_encoders: dict = {<class ‘openff.units.units.Quantity’>: <function custom_quantity_encoder at 0x7fdff3466f70>}
json_loads: function = <function json_loader at 0x7fdff3459280>
validate_assignment: bool = True

Fields

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

field type: str = 'Electrostatics'

field method: str = 'pme'

field expression: str = 'coul'

field charges: Dict[openff.interchange.models.TopologyKey, float] = {}

field scale_13: float = 0.0

field scale_14: float = 0.5

field scale_15: float = 1.0

field cutoff: openff.interchange.types.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[openff.interchange.models.TopologyKey, openff.interchange.models.PotentialKey], force_field: Forcefield)[source]: Look up fixed charges (a.k.a. library charges) from the force field and store them in self.charges.