polymerist.mdtools.openmmtools.execution

For running OpenMM simulations and extracting information from them

Attributes

LOGGER

Functions

run_simulation_schedule(→ Optional[dict[str, ...)

Run several OpenMM simulations in series, based on an initial set of OpenMM objects and a "schedule" consisting of a sequence of named parameter sets

Module Contents

polymerist.mdtools.openmmtools.execution.LOGGER
polymerist.mdtools.openmmtools.execution.run_simulation_schedule(working_dir: pathlib.Path, schedule: dict[str, polymerist.mdtools.openmmtools.parameters.SimulationParameters], init_top: openmm.app.Topology, init_sys: openmm.System, init_pos: numpy.ndarray, init_state: polymerist.mdtools.openmmtools.preparation.StateLike | None = None, return_history: bool = False) → dict[str, tuple[openmm.app.Simulation, polymerist.mdtools.openmmtools.serialization.paths.SimulationPaths]] | None[source]

Run several OpenMM simulations in series, based on an initial set of OpenMM objects and a “schedule” consisting of a sequence of named parameter sets