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

[Image: see text] 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...

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Publicat a:ACS Omega
Autors principals: Lotz, Samuel D., Dickson, Alex
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2020
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC7745226/
https://ncbi.nlm.nih.gov/pubmed/33344813
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.0c03892
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