BioSimSpace.Parameters.gaff2(molecule, work_dir=None, net_charge=None, charge_method='BCC', property_map={}, **kwargs)

Parameterise using the GAFF2 force field.

  • 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” }


molecule – The parameterised molecule.

Return type