schrodinger.forcefield.ffld_options module¶

Options for force field modules

class schrodinger.forcefield.ffld_options.ForceFieldOptions(version: int = 16, archive_path: 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, metal_ligand_cutoff: float = 4.0, metal_metal_cutoff: float = 7.0, fluc_ct: bool = False)¶

Bases: NamedTuple

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¶: Alias for field number 0

archive_path: Optional[os.PathLike]¶: Alias for field number 1

bend_conj_amines: bool¶: Alias for field number 2

no_cm1a_bcc: bool¶: Alias for field number 3

charges_from_ct: bool¶: Alias for field number 4

no_restrain_zob: bool¶: Alias for field number 5

nonbond_cutoff: float¶: Alias for field number 6

metal_ligand_cutoff: float¶: Alias for field number 7

metal_metal_cutoff: float¶: Alias for field number 8

fluc_ct: bool¶: Alias for field number 9

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, perturb: bool = False, restraints: Optional[List[Restraint]] = None, constraints: Optional[List[Constraint]] = None, debug_outfile: Optional[str] = None)¶

Bases: NamedTuple

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.

max_step: int¶: Alias for field number 0

energy_convergence: float¶: Alias for field number 1

gradient_convergence: float¶: Alias for field number 2

line_search_method: int¶: Alias for field number 3

min_method: int¶: Alias for field number 4

perturb: bool¶: Alias for field number 5

restraints: Optional[List[Restraint]]¶: Alias for field number 6

constraints: Optional[List[Constraint]]¶: Alias for field number 7

debug_outfile: Optional[str]¶: Alias for field number 8

schrodinger.forcefield.ffld_options.yield_enum_and_typed_val(options: Union[schrodinger.forcefield.ffld_options.ForceFieldOptions, schrodinger.forcefield.ffld_options.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