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.

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.