pydantic model psiresp.resp.RespCharges[source]

Self-contained class to solve RESP charges with charge constraints

field charge_constraints: psiresp.charge.MoleculeChargeConstraints [Required]
field convergence_tolerance: float = 1e-06

threshold for convergence

field exclude_hydrogens: bool = True

if True, exclude hydrogens from restraint

field max_iter: int = 500

max number of iterations to solve constraint matrices

field restrained_fit: bool = True

Perform a restrained fit

field restraint_height: float = 0.0005

scale factor of asymptote limits of hyperbola

field restraint_slope: float = 0.1

Tightness of hyperbolic penalty at its minimum

field surface_constraints: psiresp.constraint.ESPSurfaceConstraintMatrix [Required]
property charges
property restrained_charges
property unrestrained_charges