Abstract Base Class


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.