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

What is a Multiscale Problem in Molecular Dynamics?

Received: 25 June 2013; in revised form: 7 August 2013 / Accepted: 11 September 2013 / Published: 27 December 2013
(This article belongs to the Special Issue Molecular Dynamics Simulation)
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.
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
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MDPI and ACS Style

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

AMA Style

Site LD. What is a Multiscale Problem in Molecular Dynamics? Entropy. 2014; 16(1):23-40.

Chicago/Turabian Style

Site, Luigi D. 2014. "What is a Multiscale Problem in Molecular Dynamics?" Entropy 16, no. 1: 23-40.

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