PathSimulators

Abstract Base Class

PathSimulator(storage)

Abstract class for the "main" function of a simulation.

Specific PathSimulators

PathSampling(storage[, move_scheme, ...])	General path sampling code.
FullBootstrapping(transition, snapshot[, ...])	Takes a snapshot as input; gives you back a sampleset with trajectories for every ensemble in the transition.
CommittorSimulation(storage[, engine, ...])	Committor simulations.
ReactiveFluxSimulation(storage[, engine, ...])	Reactive Flux simulations (effective positive flux).
DirectSimulation([storage, engine, states, ...])	Direct simulation to calculate rates and fluxes.