BioSimSpace.Parameters.gaff2

BioSimSpace.Parameters.gaff2(molecule, work_dir=None, net_charge=None, property_map={})

Parameterise using the gaff force field.

Parameters
  • molecule (Molecule) – The molecule to parameterise.

  • 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

Molecule