Asynchronous Replica Exchange Software for Grid and Heterogeneous Computing

Parallel replica exchange sampling is an extended ensemble technique often used to accelerate the exploration of the conformational ensemble of atomistic molecular simulations of chemical systems. Inter-process communication and coordination requirements have historically discouraged the deployment...

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Vydáno v:Comput Phys Commun
Hlavní autoři: Gallicchio, Emilio, Xia, Junchao, Flynn, William F., Zhang, Baofeng, Samlalsingh, Sade, Mentes, Ahmet, Levy, Ronald M.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2015
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Article
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC4834714/
https://ncbi.nlm.nih.gov/pubmed/27103749
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cpc.2015.06.010
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