adaptivemd.engine.openmm package

Submodules

adaptivemd.engine.openmm.openmm module

class adaptivemd.engine.openmm.openmm.OpenMMEngine(system_file, integrator_file, pdb_file, args=None)[source]

Bases: adaptivemd.engine.engine.Engine

OpenMM Engine to be used by Adaptive MD

Variables:
  • system_file (File) – the system.xml file for OpenMM
  • integrator_file (File) – the integrator.xml file for OpenMM
  • pdb_file (File) – the .pdb file for the topology
  • args (str) – a list of arguments passed to the openmmrun.py script
classmethod from_dict(dct)[source]
to_dict()[source]
static then_func_import(project, task, data, inputs)[source]
run(target)[source]
extend(source, length)[source]

adaptivemd.engine.openmm.openmmrun module

Module contents