BioSimSpace.Parameters.gaff¶
-
BioSimSpace.Parameters.gaff(molecule, work_dir=None, net_charge=None, property_map={})¶ Parameterise using the gaff force field.
- Parameters
molecule (
Molecule, str) – The molecule to parameterise, either as a Molecule object or SMILES string.net_charge (int,
Charge) – The net charge on the molecule.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” }
- Returns
molecule – The parameterised molecule.
- Return type