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:
integratoropenmm.Integrator

An instance of an OpenMM Integrator object to use for propagation.

n_stepsint

The number of integration steps to take each time the move is applied.

Attributes:
integrator
n_steps

Methods

apply(thermodynamic_state, sampler_state[, ...])

Propagate the state through the integrator.
__init__(integrator, n_steps, **kwargs)[source]

Methods

__init__(integrator, n_steps, **kwargs)

apply(thermodynamic_state, sampler_state[, ...])

Propagate the state through the integrator.

Attributes

context_cache