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Multiscale Molecular Dynamics and the Reverse Mapping Problem

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Trends in Computational Nanomechanics

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 9))

Abstract

Multiscale techniques are becoming increasingly important for molecular simulation as a result of interest in increasingly complex problems involving events occurring over multiple time and length scales. Here, inspired by the success of the multiscale quantum mechanics/molecular mechanics (QM/MM) methods, we introduce a hybrid, adaptive resolution, multiscale molecular dynamics method that combines accurate, atomistic, modeling of key regions of the system with a coarse-grained modeling of the remainder of the system. Hybrid multiscale methods must solve the interfacial hand-shaking problem of coupling together different levels of description in different spatial regions of the system; in addition, to implement an adaptive resolution algorithm to correctly model diffusive systems, one must have a procedure in place to dynamically change the representation of a molecule, either from a finer to a coarser level or vice versa. We propose a solution to these problems through a detailed energy analysis and the use of a rotational dynamics to align molecular fragments. The algorithms we propose significantly advance the state-of-the-art and should serve to spur significant advances in our ability to model complex chemical systems.

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Acknowledgements

We are very grateful to Preston B. Moore, Peter G. Bolhuis, Michael L. Klein and Michele Parrinello for helpful discussions.

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Authors and Affiliations

  1. Van’t Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018, WV, Amsterdam, The Netherlands

    Bernd Ensing

  2. Department of Chemistry, University of Texas at Dallas, 800 West Campbell Road, Richardson, TX, 75080, USA

    Steven O. Nielsen

Authors
  1. Bernd Ensing
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  2. Steven O. Nielsen
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Corresponding author

Correspondence to Bernd Ensing .

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Editors and Affiliations

  1. Dept. Mechanical Engineering, University of Minnesota, Church St. SE., 111, Minneapolis, 55455, U.S.A.

    Traian Dumitrica

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Ensing, B., Nielsen, S.O. (2010). Multiscale Molecular Dynamics and the Reverse Mapping Problem. In: Dumitrica, T. (eds) Trends in Computational Nanomechanics. Challenges and Advances in Computational Chemistry and Physics, vol 9. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-9785-0_2

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