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Molecular Dynamics with Constraints

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The Physics of Superionic Conductors and Electrode Materials

Part of the book series: NATO Advanced Science Institutes Series ((ASIB,volume 92))

Abstract

A method is described to include constraints such as bond lengths and bond angles into molecular dynamics simulations, while retaining cartesian coordinates. The effects of constraints on physical behaviour and computational efficiency are evaluated. A Fortran subroutine (SHAKE) is appended.

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References

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Author information

Authors and Affiliations

  1. Laboratory of Physical Chemistry, University of Groningen, Nijenborgh 16, 9747 AG, Groningen, The Netherlands

    H. J. C. Berendsen & W. F. van Gunsteren

Authors
  1. H. J. C. Berendsen
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  2. W. F. van Gunsteren
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Editor information

Editors and Affiliations

  1. Odense University, Odense, Denmark

    John W. Perram

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© 1983 Plenum Press, New York

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Berendsen, H.J.C., van Gunsteren, W.F. (1983). Molecular Dynamics with Constraints. In: Perram, J.W. (eds) The Physics of Superionic Conductors and Electrode Materials. NATO Advanced Science Institutes Series, vol 92. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-4490-2_13

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  • DOI: https://doi.org/10.1007/978-1-4684-4490-2_13

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4684-4492-6

  • Online ISBN: 978-1-4684-4490-2

  • eBook Packages: Springer Book Archive

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