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