openmmtools.mcmc.MCMCMove

class openmmtools.mcmc.MCMCMove(context_cache=None)[source]

Markov chain Monte Carlo (MCMC) move abstraction.

To create a new MCMCMove class compatible with this framework, you will have to implement this abstraction. The instance can keep internal statistics such as number of attempted moves and acceptance rates.

Attributes
context_cache

Methods

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

Apply the MCMC move.
__init__(context_cache=None)[source]

Methods

__init__([context_cache])

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

Apply the MCMC move.

Attributes

context_cache