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Subspace Molecular Dynamics for Long Time Phenomena

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Frontiers of Chemical Dynamics

Part of the book series: NATO ASI Series ((ASIC,volume 470))

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Abstract

This paper presents an analysis of molecular dynamics towards an understanding of the contribution of slow and fast modes and proposes an integration method, the “Subspace Molecular Dynamics”. The analysis of exact molecular dynamics for biological polymers reveals that only a very small proportion of the slow motion modes, of the order to a few percent to ten percent, participate in the fundamental dynamics. Furthermore, the calculations presented in this paper indicate that the system remains in subspaces for relatively long times of the order of picoseconds. Both of these observations suggest that one could implement these ideas in working directly with the subspace. The major difficulty is that although the system evolves in a low dimensional subspace, the basis vectors defining this subspace rotate in time.

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Authors and Affiliations

  1. Koç University, Istinye, 80860, Istanbul, Turkey

    Attila Askar

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  1. Attila Askar
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Editor information

Editors and Affiliations

  1. Chemistry Department, Middle East Technical University, 06531, Ankara, Turkey

    Ersin Yurtsever

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© 1995 Springer Science+Business Media Dordrecht

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Askar, A. (1995). Subspace Molecular Dynamics for Long Time Phenomena. In: Yurtsever, E. (eds) Frontiers of Chemical Dynamics. NATO ASI Series, vol 470. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-0345-9_11

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  • DOI: https://doi.org/10.1007/978-94-011-0345-9_11

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-4153-9

  • Online ISBN: 978-94-011-0345-9

  • eBook Packages: Springer Book Archive

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