openff-interchange documentation

openff.interchange.components.foyer.FoyerVDWHandler

pydantic model openff.interchange.components.foyer.FoyerVDWHandler

Handler storing vdW 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

• cutoff (openff.interchange.types.FloatQuantity)

• expression (str)

• method (str)

• mixing_rule (str)

• scale_13 (float)

• scale_14 (float)

• scale_15 (float)

• type (str)

field type: str = 'atoms'

field expression: str = '4*epsilon*((sigma/r)**12-(sigma/r)**6)'

field mixing_rule: str = 'geometric'

field scale_13: float = 0.0

field scale_14: float = 0.5

field scale_15: float = 1.0

field method: str = 'cutoff'

field cutoff: openff.interchange.types.FloatQuantity = <Quantity(9.0, 'angstrom')>

store_matches(force_field: Forcefield, topology: _OFFBioTop) → None

Populate self.slot_map with key-val pairs of [TopologyKey, PotentialKey].

store_potentials(force_field: Forcefield) → None

Extract specific force field potentials a Forcefield object.