WESTPA

WESTPA (Weighted Ensemble Simulation Toolkit with Parallelization and Analysis) is a highly scalable software package for weighted ensemble simulation and analysis.  Key features of WESTPA include (i) a general interface that enables the interoperability of WESTPA with any dynamics engine (e.g. Gromacs, Amber, MCell, BioNetGen); (ii) an optimized, parallel implementation of the weighted ensemble strategy that exhibits nearly perfect scaling out to >4000 CPU cores or 100 GPUs; (iii) an effective suite of tools for analysis of the millions of files created by each simulation; (d) full extensibility for enhancements to simulation protocols and analysis tools; and (e) portability, i.e. WESTPA can be used on any Unix-like computing resource, including typical computing clusters and supercomputers.