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Brownian dynamics with hydrodynamic interactions

J. Chem. Phys. 69, 1352 (1978); doi:10.1063/1.436761

Issue Date: 15 August 1978

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Donald L. Ermak
Biomedical and Environmental Research Division, Lawrence Livermore Laboratory, University of California, Livermore, California 94550

J. A. McCammon
Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138
A method for simulating the Brownian dynamics of N particles with the inclusion of hydrodynamic interactions is described. The particles may also be subject to the usual interparticle or external forces (e.g., electrostatic) which have been included in previous methods for simulating Brownian dynamics of particles in the absence of hydrodynamic interactions. The present method is derived from the Langevin equations for the N particle assembly, and the results are shown to be consistent with the corresponding Fokker–Planck results. Sample calculations on small systems illustrate the importance of including hydrodynamic interactions in Brownian dynamics simulations. The method should be useful for simulation studies of diffusion limited reactions, polymer dynamics, protein folding, particle coagulation, and other phenomena in solution. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
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KEYWORDS and PACS

Keywords
PACS
  • 05.40.+j
    Statistical physics and thermodynamics Fluctuation phenomena, random processes, and Brownian motion
  • YEAR: 1978

PUBLICATION DATA

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