WESTPA

WESTPA, short for the Weighted Ensemble Simulation Toolkit with Parallelization and Analysis, is an advanced Python-based framework designed for executing the weighted ensemble (WE) path sampling method. The WESTPA software encompasses a range of features, including binned and binless WE strategies, options for reweighting to steady states for rate and state population estimations from shorter trajectories, and the capability for advanced customization through plugins and extensions.

Notable attributes of WESTPA include:

• Scalability, with the ability to operate efficiently on thousands of CPU cores or GPUs.
• Interoperability, offering seamless integration with various stochastic dynamics engines, such as molecular dynamics or Monte Carlo simulations.
• Extensibility, due to a modular design that simplifies the development of new plugins.
• Portability, ensuring compatibility with various Unix operating systems, including Linux and OS X, on standard clusters and supercomputers.
• Open-source availability, with all source code accessible under the MIT license.

Website https://westpa.github.io/westpa/
Github https://github.com/westpa/westpa/wiki