schrodinger.forcefield.ffld_options module¶

Options for force field modules

class schrodinger.forcefield.ffld_options.ForceFieldOptions(version: int = <factory>, archive_path: ~typing.Optional[~os.PathLike] = None, bend_conj_amines: bool = False, no_cm1a_bcc: bool = False, charges_from_ct: bool = False, no_restrain_zob: bool = False, nonbond_cutoff: float = 14.0, enable_metal_force_field: bool = False, metal_ligand_cutoff: float = 4.0, metal_metal_cutoff: float = 7.0, fluc_ct: bool = True)¶

Bases: object

Class for assigning the mmffld force field options.

All options have mappings to mmffld enum names to enforce its values except ‘version’ and ‘archive_path’ which do not need to be mapped.

version: int¶

archive_path: Optional[PathLike] = None¶

bend_conj_amines: bool = False¶

no_cm1a_bcc: bool = False¶

charges_from_ct: bool = False¶

no_restrain_zob: bool = False¶

nonbond_cutoff: float = 14.0¶

enable_metal_force_field: bool = False¶

metal_ligand_cutoff: float = 4.0¶

metal_metal_cutoff: float = 7.0¶

fluc_ct: bool = True¶

__init__(version: int = <factory>, archive_path: ~typing.Optional[~os.PathLike] = None, bend_conj_amines: bool = False, no_cm1a_bcc: bool = False, charges_from_ct: bool = False, no_restrain_zob: bool = False, nonbond_cutoff: float = 14.0, enable_metal_force_field: bool = False, metal_ligand_cutoff: float = 4.0, metal_metal_cutoff: float = 7.0, fluc_ct: bool = True) → None¶

class schrodinger.forcefield.ffld_options.MinimizationOptions(max_step: int = 1500, energy_convergence: float = 5e-09, gradient_convergence: float = 0.05, line_search_method: int = 1, min_method: int = 0, verbose: int = 0, perturb: bool = False, restraints: Optional[List[Restraint]] = None, constraints: Optional[List[Constraint]] = None, debug_outfile: Optional[str] = None)¶

Bases: object

Class for assigning the mmffld minimization options.

All options have mappings to mmffld enum names to enforce its values except ‘restraints’, ‘constraints’ and ‘debug_outfile’ which do not need to be mapped.

Options for minimization: verbose sets mm.MMFfldOption_MIN_VERBOSE, which is used in the C++ minimizer.

verbose (int): Controls minimization logging verbosity.: 0 = No logging (default) 1 = Minimal logging 2 = Full logging

max_step: int = 1500¶

energy_convergence: float = 5e-09¶

gradient_convergence: float = 0.05¶

line_search_method: int = 1¶

min_method: int = 0¶

verbose: int = 0¶

perturb: bool = False¶

restraints: Optional[List[Restraint]] = None¶

constraints: Optional[List[Constraint]] = None¶

debug_outfile: Optional[str] = None¶

__init__(max_step: int = 1500, energy_convergence: float = 5e-09, gradient_convergence: float = 0.05, line_search_method: int = 1, min_method: int = 0, verbose: int = 0, perturb: bool = False, restraints: Optional[List[Restraint]] = None, constraints: Optional[List[Constraint]] = None, debug_outfile: Optional[str] = None) → None¶

schrodinger.forcefield.ffld_options.yield_enum_and_typed_val(options: Union[ForceFieldOptions, MinimizationOptions])¶

Returns the enum key and type-enforced value for each option in class.

Parameters:: options – instance of FfldMappedOptions containing the user-defined options and the corresponding maps to mmffld enum names