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WESTPA

Supported Platforms

Linux, Mac OSX

Supported Data Formats

N/A

Resource Description

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 options for further enhancing the sampling efficiency through reassignment of weights according to either equilibrium or nonequilibrium steady state, and a plugin for using a weighted ensemble-based string method. The software is designed to interface with any stochastic simulation engine, including but not limited to molecular dynamics (e.g. AMBER, GROMACS, and NAMD), Monte Carlo codes, BioNetGen, and MCell.

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