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¶
ThermodynamicState |
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SamplerState |
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CompoundThermodynamicState |
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IComposableState |
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GlobalParameterFunction |
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GlobalParameterState |