molsysmt.molecular_mechanics.get_engine_forcefield#

molsysmt.molecular_mechanics.get_engine_forcefield(forcefield, implicit_solvent=None, water_model=None, engine='OpenMM', skip_digestion=False)[source]#

Getting the engine-specific force field or simulation object from a molecular system.

Parameters:

  • forcefield (str) – Force field parameter identifier or name.

  • implicit_solvent (str, default=None) – Implicit solvent model name if applicable.

  • water_model (str, default=None) – Water model parameter identifier (e.g., ‘TIP3P’).

  • engine (object, default='OpenMM') – Argument engine.

  • skip_digestion (bool, default=False) – Whether to skip MolSysMT’s internal argument digestion mechanism.

Returns:

Engine-specific force field representation (e.g. openmm.app.ForceField or openmm.System).

Return type:

object

Added in version 1.0.0.