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