OpenPathSampling: A Python Framework for Path Sampling Simulations. 1. Basics

[Image: see text] Transition path sampling techniques allow molecular dynamics simulations of complex systems to focus on rare dynamical events, providing insight into mechanisms and the ability to calculate rates inaccessible by ordinary dynamics simulations. While path sampling algorithms are conc...

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Detalles Bibliográficos
Autores principales: Swenson, David W. H., Prinz, Jan-Hendrik, Noe, Frank, Chodera, John D., Bolhuis, Peter G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6374749/
https://www.ncbi.nlm.nih.gov/pubmed/30336030
http://dx.doi.org/10.1021/acs.jctc.8b00626

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6374749/
https://www.ncbi.nlm.nih.gov/pubmed/30336030
http://dx.doi.org/10.1021/acs.jctc.8b00626

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