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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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Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Cyhoeddwyd yn:J Comput Chem
Prif Awduron: Xia, Junchao, Flynn, William F., Gallicchio, Emilio, Zhang, Bin W., He, Peng, Tan, Zhiqiang, Levy, Ronald M.
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: 2015
Pynciau:
Mynediad Ar-lein: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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