The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

Get WESTPAhttps://westpa.github.io/westpa/

What is WESTPA?

WESTPA (The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis) is an open-source software package that provides a high-performance framework for carrying out extended-timescale simulations of rare events with rigorous kinetics using the weighted ensemble algorithm of Huber and Kim (1996). The software also includes the following: (1) options for further enhancing the sampling efficiency through reassignment of weights according to either equilibrium or nonequilibrium steady state, and (2) a plugin for using a weighted ensemble-based string method. A brief introduction to the theory behind weighted ensemble can be found here.

Key features of the software are the following:

  1. Highly scalable. Nearly perfect scaling up to thousands of cores.

  2. Interoperable. Designed to conveniently interface with any stochastic sampling engine, including but not limited to molecular dynamics (e.g. AMBER, GROMACS, and NAMD) and Monte Carlo codes.

  3. Portable. The software can be used with any Unix operating system (e.g. Linux or OS X).

  4. Free and open source. All source code is available under the GNU GPL license.

Please cite the following for use of WESTPA:

MC Zwier, JL Adelman, JW Kaus, AJ Pratt, KF Wong, NB Rego, E Suárez, S Lettieri, DW Wang, M Grabe, DM Zuckerman, and LT Chong. “WESTPA: An interoperable, highly scalable software package for weighted ensemble simulation and analysis”. J. Chem. Theory Comput., 11: 800-809 (2015).


WESTPA is used at more than 30 institutions around the world: