openmmtools.mcmc.MCMCMove

class openmmtools.mcmc.MCMCMove

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.

Methods

apply(thermodynamic_state, sampler_state)

Apply the MCMC move.

__init__()

x.__init__(…) initializes x; see help(type(x)) for signature

Methods

apply(thermodynamic_state, sampler_state)

Apply the MCMC move.

apply(thermodynamic_state, sampler_state)

Apply the MCMC move.

Depending on the implementation, this can alter the thermodynamic state and/or the sampler state.

Parameters:

thermodynamic_state : openmmtools.states.ThermodynamicState

The initial thermodynamic state before applying the move. This may be modified depending on the implementation.

sampler_state : openmmtools.states.SamplerState

The initial sampler state before applying the move. This may be modified depending on the implementation.