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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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Bibliografski detalji
Izdano u:Comput Phys Commun
Glavni autori: Gallicchio, Emilio, Xia, Junchao, Flynn, William F., Zhang, Baofeng, Samlalsingh, Sade, Mentes, Ahmet, Levy, Ronald M.
Format: Artigo
Jezik:Inglês
Izdano: 2015
Teme:
Online pristup: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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