schrodinger.forcefield.ffld_options module¶
Options for force field modules
Copyright Schrodinger LLC, All Rights Reserved.
- 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
- 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