polymerist.mdtools.openmmtools.execution
========================================

.. py:module:: polymerist.mdtools.openmmtools.execution

.. autoapi-nested-parse::

   For running OpenMM simulations and extracting information from them



Attributes
----------

.. autoapisummary::

   polymerist.mdtools.openmmtools.execution.LOGGER


Functions
---------

.. autoapisummary::

   polymerist.mdtools.openmmtools.execution.run_simulation_schedule


Module Contents
---------------

.. py:data:: LOGGER

.. py:function:: 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: Optional[polymerist.mdtools.openmmtools.preparation.StateLike] = None, return_history: bool = False) -> Optional[dict[str, tuple[openmm.app.Simulation, polymerist.mdtools.openmmtools.serialization.paths.SimulationPaths]]]

   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