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Magic and Mysteries of Modern Molecular Dynamics Simulations

  • Chapter
Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals

Part of the book series: NATO Science Series ((NAII,volume 68))

Abstract

Since the first molecular dynamics simulations of hard spheres by Alder and Wainwright in the fifties of the last century (Alder, B.J. and Wainwright, T.E. (1957) Phase transition for a hard sphere system, J. Chem. Phys. 27, 1208-1209), this method has evolved to a powerful and intensively used technique in the computer simulations of physical, chemical and biological systems. The present article is meant as a brief and easy starting point for the very beginner in this field. It gives an introduction to the basic principles of the method and sketches also some of the more elaborate extensions and recent methodological developments such as first-principles molecular dynamics simulations (Car-Parrinello simulations) and mixed quantum mechanical/molecular mechanical (QM/MM) approaches. A final outlook attempts to summarize the state-of-the-art of what is possible today including the main limitations that presently exist and some of the current strategies of how to overcome them.

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  1. Laboratory of Inorganic Chemistry, ETH Hönggerberg-HCI, CH-8093, Zurich, Switzerland

    Ursula Rothlisberger

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  1. University of L’Aquila, Italy

    Aldo Domenicano

  2. Budapest University of Technology and Economics, Hungary

    István Hargittai

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Rothlisberger, U. (2002). Magic and Mysteries of Modern Molecular Dynamics Simulations. In: Domenicano, A., Hargittai, I. (eds) Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals. NATO Science Series, vol 68. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0546-3_7

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  • DOI: https://doi.org/10.1007/978-94-010-0546-3_7

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-1-4020-0710-1

  • Online ISBN: 978-94-010-0546-3

  • eBook Packages: Springer Book Archive

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