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Computational Molecular Dynamics: Challenges, Methods, Ideas pp 332–348Cite as

Long Time Step MD Simulations Using Split Integration Symplectic Method

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

Abstract

The design and analysis of an explicit Split Integration Symplectic Method (SISM) for molecular dynamics (MD) simulations is described. SISM uses an analytical treatment of high frequency motions within a second order generalized leapfrog scheme. SISM is up to an order of magnitude faster than the commonly used leapfrog-Verlet (LFV) algorithm which is of the same order and complexity as SISM. The main restriction on time step in the general MD simulations, which stems from the high-frequency motion is, to a large extent, overcome in this approach. The simulation results for selected examples show that SISM posses long term stability and the ability to use long time steps. This should significantly extend the scope of the presently used algorithms and thus contribute to the general applicability of MD algorithms.

This work was supported by the Ministry of Science and Technology of Slovenia under grant No. J1-7346-104-97.

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Authors and Affiliations

  1. National Institute of Chemistry, Hajdrihova 19, 1000, Ljubljana, Slovenia

    Dušanka Janežič & Franci Merzel

Authors
  1. Dušanka Janežič
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  2. Franci Merzel
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Editor information

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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Janežič, D., Merzel, F. (1999). Long Time Step MD Simulations Using Split Integration Symplectic Method. 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_18

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  • DOI: https://doi.org/10.1007/978-3-642-58360-5_18

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-63242-9

  • Online ISBN: 978-3-642-58360-5

  • eBook Packages: Springer Book Archive

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