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 (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.
- WESTPA web site
- Citation: 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).
Usage on Bridges
To see what versions of WESTPA are available type
module avail westpa
To see what other modules are needed, what commands are available and how to get additional help type
module help westpa
To use WESTPA, include a command like this in your batch script to load the WESTPA module:
module load westpa
Be sure you also load any other modules needed, as listed by the
module help westpa command.