mstk.simsys.OpenMMExporter

class mstk.simsys.OpenMMExporter

OpenMMExporter export a System to a OpenMM system.

All of the force field terms supported by mstk can be exported to OpenMM.

Methods

__init__()

export(system[, disable_inter_mol])

Generate OpenMM system from a system
static export(system, disable_inter_mol=False, **kwargs)

Generate OpenMM system from a system

Parameters:

  • system (System) –

  • disable_inter_mol (bool) – Disable inter-molecular interactions. This is useful for optimizing a batch of molecules

Returns:

omm_system

Return type:

openmm.openmm.System