WESTPA 2.0: High-performance upgrades for weighted ensemble simulations and analysis of longer-timescale applications
J. Russo, S. Zhang, J. Leung, A. Bogetti, J. Thompson, A. DeGrave, P. Torrillo, A. J. Pratt, K. Wong, J. Xia, J. T. Copperman, J. Adelman, M. Zwier, D. LeBard, D. M. Zuckerman, L. Chong
The paper introduces WESTPA 2.0, an upgraded software package for weighted ensemble simulations, enhancing efficiency and analysis of longer-timescale applications.
bioRxiv · Dec 5, 2021Biophysics