BioSimSpace.Parameters.parameterise

BioSimSpace.Parameters.parameterise(molecule, forcefield, options={}, work_dir=None, property_map={})

Parameterise a molecule using a specified force field.

Parameters:
  • molecule (Molecule) – The molecule to parameterise.
  • forcefield (str) – The force field. Run BioSimSpace.Parameters.forceFields() to get a list of the supported force fields.
  • options (dict) – A dictionary of keyword options to override the protocol defaults.
  • 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