OpenFF Recharge documentation

openff-recharge

openff.recharge.esp.PCMSettings

model openff.recharge.esp.PCMSettings

Bases: BaseModel

A class which describes the polarizable continuum model (PCM) to include in the calculation of an ESP.

Fields

• cavity_area (pydantic.types.PositiveFloat)

• radii_model (Literal['Bondi', 'UFF', 'Allinger'])

• radii_scaling (bool)

• solvent (Literal['Water'])

• solver (Literal['CPCM', 'IEFPCM'])

field solver: Literal['CPCM', 'IEFPCM'] = 'CPCM'

The solver to use.

field solvent: Literal['Water'] = 'Water'

The solvent to simulate. This controls the dielectric constant of the model.

field radii_model: Literal['Bondi', 'UFF', 'Allinger'] = 'Bondi'

The type of atomic radii to use when computing the molecular cavity.

field radii_scaling: bool = True

Whether to scale the atomic radii by a factor of 1.2.

field cavity_area: pydantic.types.PositiveFloat = 0.3

The average area of the surface partition for the cavity.

Constraints

• exclusiveMinimum = 0