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Techniques and Applications of Langevin Dynamics Simulations

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The Molecular Dynamics of Liquid Crystals

Part of the book series: NATO ASI Series ((ASIC,volume 431))

Abstract

A review of Langevin dynamics simulations, with emphasis on the practical details, is presented. The topics include (i) parametrisation of the friction constant and related hydrodynamic theory; (ii) choice of algorithms and estimation of systematic and statistical error; (iii) calculation of transition rates from time correlation functions and the Kramers theory of barrier crossing; (iv) reorientational correlation functions; (v) application to lipid bilayers, including the analysis of NMR spin-lattice relaxation times from simulations. Topics (ii)-(iv) are illustrated with simulations of a particle in a harmonic potential, a particle in a bistable potential, and a dimer in a Maier-Saupe potential, respectively. The FORTRAN programs for these examples are included.

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Authors and Affiliations

  1. Biophysics Laboratory, Center for Biologics Evaluation and Research, Food and Drug Administration, 8800 Rockville Pike, Bethesda, MD, 20892, USA

    R. W. Pastor

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  1. R. W. Pastor
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Editors and Affiliations

  1. Department of Chemistry, University of Southampton, UK

    G. R. Luckhurst

  2. Department of Chemistry and Industrial Chemistry, University of Pisa, Italy

    C. A. Veracini

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Pastor, R.W. (1994). Techniques and Applications of Langevin Dynamics Simulations. In: Luckhurst, G.R., Veracini, C.A. (eds) The Molecular Dynamics of Liquid Crystals. NATO ASI Series, vol 431. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-1168-3_5

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  • DOI: https://doi.org/10.1007/978-94-011-1168-3_5

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