WESTPA: an interoperable, highly scalable software package for weighted ensemble simulation and analysis.

ABSTRACT: The weighted ensemble (WE) path sampling approach orchestrates an ensemble of parallel calculations with intermittent communication to enhance the sampling of rare events, such as molecular associations or conformational changes in proteins or peptides. Trajectories are replicated and pruned in a way that focuses computational effort on underexplored regions of configuration space while maintaining rigorous kinetics. To enable the simulation of rare events at any scale (e.g., atomistic, cellular), we have developed an open-source, interoperable, and highly scalable software package for the execution and analysis of WE simulations: WESTPA (The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis). WESTPA scales to thousands of CPU cores and includes a suite of analysis too

SUBMITTER: Zwier MC 

PROVIDER: S-EPMC4573570 | biostudies-literature | 2015 Feb

REPOSITORIES: biostudies-literature