Thermodynamic and Sampler States

The module openmmtools.states contains classes to maintain a consistent state of the simulation.

  • ThermodynamicState: Represent and manipulate the thermodynamic state of OpenMM System and Context objects.

  • SamplerState: Represent and cache the state of the simulation that changes when the System is integrated.

  • CompoundThermodynamicState: Extend the ThermodynamicState to handle parameters other than temperature and pressure through the implementations of the IComposableState abstract class.

  • GlobalParameterState: An implementation of IComposableState specialized to control OpenMM forces’ global parameters.

  • GlobalParameterFunction: Allow enslaving a global parameter to arbitrary variables and mathematical expressions.

States

ThermodynamicState

Thermodynamic state of a system.

SamplerState

State carrying the configurational properties of a system.

CompoundThermodynamicState

Thermodynamic state composed by multiple states.

IComposableState

A state composable through CompoundThermodynamicState.

GlobalParameterFunction

A function of global parameters.

GlobalParameterState

A composable state controlling one or more OpenMM Force's global parameters.


Utility functions

create_thermodynamic_state_protocol

An optimized utility function to create a list of thermodynamic states.