Wepy: A Flexible Software Framework for Simulating Rare Events with Weighted Ensemble Resampling.

ABSTRACT: Here, we introduce the open-source software framework wepy (https://github.com/ADicksonLab/wepy) which is a toolkit for running and analyzing weighted ensemble (WE) simulations. The wepy toolkit is in pure Python and as such is highly portable and extensible, making it an excellent platform to develop and use new WE resampling algorithms such as WExplore, REVO, and others while leveraging the entire Python ecosystem. In addition, wepy simplifies WE-specific analyses by defining out-of-core tree-like data structures using the cross-platform HDF5 file format. In this paper, we discuss the motivations and challenges for simulating rare events in biomolecular systems. As has previously been shown, high-dimensional WE resampling algorithms such as WExplore and REVO have been successful at these

SUBMITTER: Lotz SD 

PROVIDER: S-EPMC7745226 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature