openff.recharge.esp.PCMSettings
- model openff.recharge.esp.PCMSettings[source]
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 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.