WESTPA (The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis) is a high-performance Python framework for carrying out extended-timescale simulations of rare events with rigorous kinetics using the weighted ensemble algorithm of Huber and Kim (1996) (an overview is provided in this document and these slides). The software also includes (1) options for further enhancing the sampling efficiency through reassignment of weights according to either equilibrium or nonequilibrium steady state, and (2) plugins for using a weighted ensemble-based string method and the WExplore method.

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  1. Aristoff, David; Zuckerman, Daniel M.: Optimizing weighted ensemble sampling of steady states (2020)