BioSimSpace.Parameters.parameterise(molecule, forcefield, work_dir=None, property_map={}, **kwargs)

Parameterise a molecule using a specified force field.

  • molecule (Molecule, str) – The molecule to parameterise, either as a Molecule object or SMILES string.

  • forcefield (str) – The force field. Run BioSimSpace.Parameters.forceFields() to get a list of the supported force fields.

  • work_dir (str) – The working directory for the process.

  • property_map (dict) – A dictionary that maps system “properties” to their user defined values. This allows the user to refer to properties with their own naming scheme, e.g. { “charge” : “my-charge” }

  • kwargs (dict) – A dictionary of additional keyword arguments required for specific parameterisation functions.


molecule – The parameterised molecule.

Return type