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Integration Schemes for Molecular Dynamics and Related Applications

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The Graduate Student’s Guide to Numerical Analysis ’98

Part of the book series: Springer Series in Computational Mathematics ((SSCM,volume 26))

Summary

A variety of modern practical techniques are presented for the derivation of integration schemes that are useful for molecular dynamics and a variety of related applications. In particular, the emphasis is on Hamiltonian systems, including those with constraints, and to a lesser extent stochastic differential equations. Among the techniques discussed are operator splitting, multiple time stepping, and accuracy enhancement through “post-processing.” Attention is also given to analytical tools for selecting among different integration schemes, for example, small-time-step analysis of the backward error, linear analysis, and small-energy analysis.

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  1. Department of Computer Science and Beckman Institute, University of Illinois, Urbana, Illinois, 61801, USA

    Robert D. Skeel

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  1. Department of Mathematics and Computer Science, University of Leicester, University Road, LE1 7RH, Leicester, UK

    Mark Ainsworth , Jeremy Levesley  & Marco Marletta ,  & 

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© 1999 Springer-Verlag Berlin Heidelberg

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Skeel, R.D. (1999). Integration Schemes for Molecular Dynamics and Related Applications. In: Ainsworth, M., Levesley, J., Marletta, M. (eds) The Graduate Student’s Guide to Numerical Analysis ’98. Springer Series in Computational Mathematics, vol 26. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-03972-4_4

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  • DOI: https://doi.org/10.1007/978-3-662-03972-4_4

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-08503-1

  • Online ISBN: 978-3-662-03972-4

  • eBook Packages: Springer Book Archive

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