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 theThermodynamicState
to handle parameters other than temperature and pressure through the implementations of theIComposableState
abstract class.
GlobalParameterState
: An implementation ofIComposableState
specialized to control OpenMM forces’ global parameters.
GlobalParameterFunction
: Allow enslaving a global parameter to arbitrary variables and mathematical expressions.
States¶
Thermodynamic state of a system. |
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State carrying the configurational properties of a system. |
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Thermodynamic state composed by multiple states. |
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A state composable through CompoundThermodynamicState. |
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A function of global parameters. |
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A composable state controlling one or more OpenMM |
Utility functions¶
An optimized utility function to create a list of thermodynamic states. |