openmmtools.mcmc.IntegratorMove¶

class openmmtools.mcmc.IntegratorMove(integrator, n_steps, **kwargs)[source]¶

An MCMCMove that propagate the system with an integrator.

This class makes it easy to convert OpenMM Integrator objects to MCMCMove objects.

Parameters:

integrator : simtk.openmm.Integrator: An instance of an OpenMM Integrator object to use for propagation.
n_steps : int: The number of integration steps to take each time the move is applied.
context_cache : openmmtools.cache.ContextCache, optional: The ContextCache to use for Context creation. If None, the global cache openmmtools.cache.global_context_cache is used (default is None).

Attributes:

Methods

apply(thermodynamic_state, sampler_state) Propagate the state through the integrator.

__init__(integrator, n_steps, **kwargs)[source]¶: x.__init__(…) initializes x; see help(type(x)) for signature

Methods

`__init__`(integrator, n_steps, **kwargs)	x.__init__(…) initializes x; see help(type(x)) for signature
`apply`(thermodynamic_state, sampler_state)	Propagate the state through the integrator.

apply(thermodynamic_state, sampler_state)¶

Propagate the state through the integrator.

This updates the SamplerState after the integration. It also logs benchmarking information through the utils.Timer class.

Parameters:	thermodynamic_state : openmmtools.states.ThermodynamicState The thermodynamic state to use to propagate dynamics. sampler_state : openmmtools.states.SamplerState The sampler state to apply the move to. This is modified.

openmmtools