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Molecular dynamics with coupling to an external bath

J. Chem. Phys. 81, 3684 (1984); doi:10.1063/1.448118

Issue Date: 15 October 1984

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H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak
Laboratory of Physical Chemistry, The University of Groningen, Nijenborgh 16, 9747 Ag Groningen, The Netherlands
In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for studying transport properties in nonequilibrium MD. A method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling. The method is easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints. The influence of coupling time constants on dynamical variables is evaluated. A leap-frog algorithm is presented for the general case involving constraints with coupling to both a constant temperature and a constant pressure bath. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 30 April 1984; accepted 27 June 1984
Permalink: http://link.aip.org/link/?JCPSA6/81/3684/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Structure of liquids and solids; crystallography Classical, semiclassical, and quantum theories of liquid structure Computer simulation of static and dynamic behavior
  • YEAR: 1984

PUBLICATION DATA

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