OpenPathSampling: A Python Framework for Path Sampling Simulations. 2. Building and Customizing Path Ensembles and Sample Schemes

[Image: see text] The OpenPathSampling (OPS) package provides an easy-to-use framework to apply transition path sampling methodologies to complex molecular systems with a minimum of effort. Yet, the extensibility of OPS allows for the exploration of new path sampling algorithms by building on a vari...

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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/PMC6374748/
https://www.ncbi.nlm.nih.gov/pubmed/30359525
http://dx.doi.org/10.1021/acs.jctc.8b00627

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6374748/
https://www.ncbi.nlm.nih.gov/pubmed/30359525
http://dx.doi.org/10.1021/acs.jctc.8b00627

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