stko.OpenMMForceField

class stko.OpenMMForceField(force_field, restricted=False, tolerance=10 kJ/(nm mol), max_iterations=0, box_vectors=None, define_stereo=False, partial_charges_method='am1bcc', platform=None)[source]

Bases: Optimizer

Uses OpenMM to optimise molecules.

Tip

You can get all force fields with:

import openff.toolkit
openff.toolkit.typing.engines.smirnoff.get_available_force_fields()
Parameters:

  • force_field (ForceField) – The force field to use.

  • restricted (bool) – If True then an optimization is performed only on bonds created during the ConstructedMolecule creation. All building block bonds will be fixed. If False then all bonds are optimized.

  • tolerance (Quantity) – The energy tolerance to which the system should be minimized

  • max_iterations (int) – The maximum number of iterations to perform. If this is 0, minimization is continued until the results converge without regard to how many iterations it takes.

  • box_vectors (Quantity | None) – The unit-wrapped box vectors of this topology.

  • define_stereo (bool) – Toggle calculation of stereochemistry.

  • partial_charges_method (Literal['am1bcc', 'mmff94', 'gasteiger', 'am1-mulliken', 'espaloma-am1bcc']) – The method to use for calculating partial charges. The default "am1bcc" is semi-empirical and may be slow.

  • platform (Literal['CUDA'] | None) – The platform to use.

Methods

optimize

Optimize mol.
optimize(mol)[source]

Optimize mol.

Parameters:

mol (MoleculeT) – The molecule to be optimized.

Returns:

The optimized molecule.

Return type:

MoleculeT