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Computational Molecular Dynamics: Challenges, Methods, Ideas pp 3–36Cite as

Molecular Dynamics Simulations: The Limits and Beyond

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Part of the book series: Lecture Notes in Computational Science and Engineering ((LNCSE,volume 4))

Abstract

This article reviews the present state of Molecular Dynamics (MD) simulations and tries to give an outlook into future developments. First an overview is given of methods, algorithms and force fields. After considering the limitations of the standard present-day techniques, developments that reach beyond the present limitations are considered. These concern three major directions: (a) inclusion of quantum dynamics, (b) reduction of complexity by reducing the number of degrees of freedom and averaging over interactions with less important degrees of freedom, (c) reduction to mesoscopic dynamics by considering particle densities rather than positions. It is concluded that MD is a mature technique for classical simulations of all-atom systems in the nanosecond time range, but is still in its infancy in reaching reliably into longer time scales.

A contribution from the Groningen Biomolecular Sciences and Biotechnology Institute.

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Authors and Affiliations

  1. BIOSON Research Institute and Dept of Biophysical Chemistry, University of Groningen, Nijenborgh 4, 9747 AG, Groningen, the Netherlands

    Herman J. C. Berendsen

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  1. Herman J. C. Berendsen
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Editors and Affiliations

  1. Konrad-Zuse-Zentrum Berlin (ZIB), Takustrasse 7, D-14195, Berlin-Dahlem, Germany

    Peter Deuflhard

  2. Department of Biochemistry and Biophysics, University of North Carolina, Chapel Hill, NC, 27599-7260, USA

    Jan Hermans

  3. Department of Mathematics, University of Kansas, 405 Snow Hall, Lawrence, KS, 66045, USA

    Benedict Leimkuhler

  4. Laboratorium für Physikalische Chemie ETH Zentrum, CH-8092, Zürich, Switzerland

    Alan E. Mark

  5. Department of Mathematics and Statistics, University of Surrey, Guildford, Surrey, GU2 5XH, UK

    Sebastian Reich

  6. Department of Computer Science, University of Illinois, 1304 West Springfield Avenue, Urbana, IL, 61801-6631, USA

    Robert D. Skeel

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© 1999 Springer-Verlag Berlin Heidelberg

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Berendsen, H.J.C. (1999). Molecular Dynamics Simulations: The Limits and Beyond. In: Deuflhard, P., Hermans, J., Leimkuhler, B., Mark, A.E., Reich, S., Skeel, R.D. (eds) Computational Molecular Dynamics: Challenges, Methods, Ideas. Lecture Notes in Computational Science and Engineering, vol 4. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-58360-5_1

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  • DOI: https://doi.org/10.1007/978-3-642-58360-5_1

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