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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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Detalhes bibliográficos
Publicado no:J Comput Chem
Main Authors: Xia, Junchao, Flynn, William F., Gallicchio, Emilio, Zhang, Bin W., He, Peng, Tan, Zhiqiang, Levy, Ronald M.
Formato: Artigo
Idioma:Inglês
Publicado em: 2015
Assuntos:
Acesso em linha: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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