aimmd.distributed.dataclasses

This file contains various dataclasses used to tie together input arguments commonly used together, such as the MDEngineSpec or the MCstep.

Classes

DensityAdaptionParameters(n_bins, scheme, ...)	Dataclass to specify parameters for density adaption in RCModelSPSelector.
MCstep(mover, step_num, directory, path, ...)	Represent a single step in the Markov Chain Monte Carlo (MCMC) path sampling simulation.
MDEngineSpec(engine_cls, engine_kwargs, ...)	Specify MDEngine and other propagation options for trial propagation in CommittorSimulation or in shooting PathMovers like the TwoWayShootingPathMover.