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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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Publicat a:J Comput Chem
Autors principals: Xia, Junchao, Flynn, William F., Gallicchio, Emilio, Zhang, Bin W., He, Peng, Tan, Zhiqiang, Levy, Ronald M.
Format: Artigo
Idioma:Inglês
Publicat: 2015
Matèries:
Accés en línia: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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