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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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Detalles Bibliográficos
Publicado en:Comput Phys Commun
Autores principales: Gallicchio, Emilio, Xia, Junchao, Flynn, William F., Zhang, Baofeng, Samlalsingh, Sade, Mentes, Ahmet, Levy, Ronald M.
Formato: Artigo
Lenguaje:Inglês
Publicado: 2015
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Acceso en línea: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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