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 surface_constraints: psiresp.constraint.ESPSurfaceConstraintMatrix [Required]
- get_hash()
- property charges
- property restrained_charges
- property unrestrained_charges