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Concept Paper

What is a Multiscale Problem in Molecular Dynamics?

Institute for Mathematics, Freie Universität Berlin, Arnimallee 6, Berlin D-14195, Germany
Entropy 2014, 16(1), 23-40; https://doi.org/10.3390/e16010023
Received: 25 June 2013 / Revised: 7 August 2013 / Accepted: 11 September 2013 / Published: 27 December 2013
(This article belongs to the Special Issue Molecular Dynamics Simulation)
In this work, we make an attempt to answer the question of what a multiscale problem is in Molecular Dynamics (MD), or, more in general, in Molecular Simulation (MS). By introducing the criterion of separability of scales, we identify three major (reference) categories of multiscale problems and discuss their corresponding computational strategies by making explicit examples of applications. View Full-Text
Keywords: multiscale modeling; quantum; classical atomistic; coarse graining; adaptive resolution multiscale modeling; quantum; classical atomistic; coarse graining; adaptive resolution
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MDPI and ACS Style

Site, L.D. What is a Multiscale Problem in Molecular Dynamics? Entropy 2014, 16, 23-40. https://doi.org/10.3390/e16010023

AMA Style

Site LD. What is a Multiscale Problem in Molecular Dynamics? Entropy. 2014; 16(1):23-40. https://doi.org/10.3390/e16010023

Chicago/Turabian Style

Site, Luigi Delle. 2014. "What is a Multiscale Problem in Molecular Dynamics?" Entropy 16, no. 1: 23-40. https://doi.org/10.3390/e16010023

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