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.
Methods
__init__
([context_cache])apply
(thermodynamic_state, sampler_state[, ...])Apply the MCMC move.
Attributes
context_cache