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Entropy 2014, 16(1), 23-40; doi:10.3390/e16010023
Concept Paper

What is a Multiscale Problem in Molecular Dynamics?

Institute for Mathematics, Freie Universit├Ąt Berlin, Arnimallee 6, Berlin D-14195, Germany
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)
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Abstract

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.
Keywords: multiscale modeling; quantum; classical atomistic; coarse graining; adaptive resolution multiscale modeling; quantum; classical atomistic; coarse graining; adaptive resolution
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Site, L.D. What is a Multiscale Problem in Molecular Dynamics? Entropy 2014, 16, 23-40.

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