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Langevin dynamics for rigid bodies of arbitrary shape

J. Chem. Phys. 128, 234107 (2008); doi:10.1063/1.2936991

Published 20 June 2008

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Xiuquan Sun, Teng Lin, and J. Daniel Gezelter
Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA
We present an algorithm for carrying out Langevin dynamics simulations on complex rigid bodies by incorporating the hydrodynamic resistance tensors for arbitrary shapes into an advanced rotational integration scheme. The integrator gives quantitative agreement with both analytic and approximate hydrodynamic theories for a number of model rigid bodies and works well at reproducing the solute dynamical properties (diffusion constants and orientational relaxation times) obtained from explicitly solvated simulations. ©2008 American Institute of Physics
History: Received 14 March 2008; accepted 6 May 2008; published 20 June 2008
Permalink: http://link.aip.org/link/?JCPSA6/128/234107/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Gy
    Theory and models of liquid structure
  • 61.20.Qg
    Structure of associated liquids
  • 61.25.Em
    Structure of molecular liquids
  • 66.10.cg
    Mass diffusion in liquids
  • 05.20.Jj
    Statistical mechanics of classical fluids
  • 02.50.Ey
    Stochastic processes
  • YEAR: 2008

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ISSN:
0021-9606 (print)   1089-7690 (online)
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