BioSimSpace.Parameters.parameterise¶
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BioSimSpace.Parameters.parameterise(molecule, forcefield, work_dir=None, property_map={}, **kwargs)¶ Parameterise a molecule using a specified force field.
- Parameters
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.
- Returns
molecule – The parameterised molecule.
- Return type