Engines

Engines provide the interface to the external tools that actually perform the molecular dynamics. Usually you set up an engine using its native tools, and provide OPS with those configuration files.

Engines can be made under the top-level keyword engines. The following types are available:

openmm

Use OpenMM for the dynamics.

  • type - type identifier; must exactly match the string openmm (required)

  • name (string) - name this object in order to reuse it

  • topology (string) - File describing the topoplogy of this system; PDB recommended (required)

  • system (string) - XML file with the OpenMM system (required)

  • integrator (string) - XML file with the OpenMM integrator (required)

  • n_steps_per_frame (EvalIntStrictPos) - number of MD steps per saved frame (required)

  • n_frames_max (EvalIntStrictPos) - maximum number of frames before aborting trajectory (required)