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.