PathSimulator API

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.
DirectSimulation([storage, engine, states, …]) Direct simulation to calculate rates and fluxes.