BioSimSpace.Parameters.gaff2

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

Parameterise using the GAFF2 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”

  • ensure_compatible (bool) – Whether to ensure that the topology of the parameterised molecule is compatible with that of the original molecule. An exception will be raised if this isn’t the case, e.g. if atoms have been added. When True, the parameterised molecule will preserve the topology of the original molecule, e.g. the original atom and residue names will be kept.

  • 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:

process – A process to parameterise the molecule in the background. Call the .getMolecule() method on the returned process to block until the parameterisation is complete and get the parameterised molecule.

Return type:

Process