cgexplore.scram.optimise_cage

cgexplore.scram.optimise_cage(molecule, name, output_dir, potential_names, forcefield, platform, database_path, potential_file_suffix='final')

Optimise a toy model cage.

Parameters:

• molecule (Molecule)

• name (str)

• output_dir (Path)

• potential_names (list[str])

• forcefield (ForceField)

• platform (str | None)

• database_path (Path)

• potential_file_suffix (str)

Return type:

Conformer