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.