BioSimSpace.Parameters.gaff¶
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BioSimSpace.Parameters.gaff(molecule, work_dir=None, net_charge=None, charge_method='BCC', property_map={}, **kwargs)¶ 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.charge_method (str) – The method to use when calculating atomic charges: “RESP”, “CM2”, “MUL”, “BCC”, “ESP”, “GAS”
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