psiresp.resp.RespCharges

pydantic model psiresp.resp.RespCharges[source]

Self-contained class to solve RESP charges with charge constraints

Fields
field charge_constraints: psiresp.charge.MoleculeChargeConstraints [Required]
field resp_a: float = 0.0005

scale factor of asymptote limits of hyperbola

field surface_constraints: psiresp.constraint.ESPSurfaceConstraintMatrix [Required]
solve()[source]
property charges
property restrained_charges
property unrestrained_charges