.. _states: Thermodynamic and Sampler States ================================ The module :mod:`openmmtools.states` contains classes to maintain a consistent state of the simulation. - :class:`ThermodynamicState`: Represent and manipulate the thermodynamic state of OpenMM `System `_ and `Context `_ objects. - :class:`SamplerState`: Represent and cache the state of the simulation that changes when the `System `_ is integrated. - :class:`CompoundThermodynamicState`: Extend the :class:`ThermodynamicState` to handle parameters other than temperature and pressure through the implementations of the :class:`IComposableState` abstract class. - :class:`GlobalParameterState`: An implementation of :class:`IComposableState` specialized to control OpenMM forces' global parameters. - :class:`GlobalParameterFunction`: Allow enslaving a global parameter to arbitrary variables and mathematical expressions. States ------ .. currentmodule:: openmmtools.states .. autosummary:: :nosignatures: :toctree: api/generated/ ThermodynamicState SamplerState CompoundThermodynamicState IComposableState GlobalParameterFunction GlobalParameterState | Utility functions ----------------- .. currentmodule:: openmmtools.states .. autosummary:: :nosignatures: :toctree: api/generated/ create_thermodynamic_state_protocol