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Large Scale Asynchronous and Distributed Multi-Dimensional Replica Exchange Molecular Simulations and Efficiency Analysis

We describe methods to perform replica exchange molecular dynamics (REMD) simulations asynchronously (ASyncRE). The methods are designed to facilitate large scale REMD simulations on grid computing networks consisting of heterogeneous and distributed computing environments as well as on homogeneous...

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Détails bibliographiques
Publié dans:J Comput Chem
Auteurs principaux: Xia, Junchao, Flynn, William F., Gallicchio, Emilio, Zhang, Bin W., He, Peng, Tan, Zhiqiang, Levy, Ronald M.
Format: Artigo
Langue:Inglês
Publié: 2015
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC4512903/
https://ncbi.nlm.nih.gov/pubmed/26149645
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23996
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