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Constant pressure hybrid Molecular Dynamics–Monte Carlo simulations

J. Chem. Phys. 116, 55 (2002); doi:10.1063/1.1420460

Issue Date: 1 January 2002 | See: Erratum

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Roland Faller and Juan J. de Pablo
Department of Chemical Engineering, University of Wisconsin, Madison, Wisconsin 53706
New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use the extended-ensemble method of Andersen [H. C. Andersen, J. Chem. Phys. 72, 2384 (1980)]. In the second, we arrive at a new constant-pressure Monte Carlo technique based on the reversible generalization of the weak-coupling barostat [H. J. C. Berendsen et al., J. Chem. Phys. 81, 3684 (1984)]. This latter technique turns out to be highly effective in equilibrating and maintaining a target pressure. It is superior to the extended-ensemble method, which in turn is superior to simple volume-rescaling algorithms. The efficiency of the proposed methods is demonstrated by studying two systems. The first is a simple Lennard-Jones fluid. The second is a mixture of polyethylene chains of 200 monomers. ©2002 American Institute of Physics.
History: Received 3 August 2001; accepted 28 September 2001
Permalink: http://link.aip.org/link/?JCPSA6/116/55/1
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ERRATUM

  1. Erratum: "Constant pressure hybrid Molecular Dynamics–Monte Carlo simulations" [J. Chem. Phys 116, 55 (2002)]
    Roland Faller et al.
    J. Chem. Phys. 119, 7605 (2003)

KEYWORDS and PACS

Keywords
PACS
  • 71.15.Pd
    Electronic structure of bulk materials Methods of electronic structure calculations Molecular dynamics calculations (Car–Parrinello) and other numerical simulations
  • 02.70.Ns
    Mathematical methods in physics Computational techniques Molecular dynamics and particle methods
  • 05.10.Ln
    Statistical physics, thermodynamics, and nonlinear dynamical systems Computational methods in statistical physics and nonlinear dynamics Monte Carlo methods
  • 33.15.Bh
    Molecular properties and interactions with photons Properties of molecules General molecular conformation and symmetry; stereochemistry
  • 02.70.Uu
    Mathematical methods in physics Computational techniques Applications of Monte Carlo methods
  • YEAR: 2002

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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REFERENCES (15)
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  1. D. Heermann, P. Nielaba, and M. Rovere, Comput. Phys. Commun. 60, 311 (1990).
  2. B. Mehlig, D. W. Heermann, and B. M. Forrest, Phys. Rev. B 45, 679 (1992).
  3. H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).
  4. M. Parinello and A. Rahman, J. Chem. Phys. 76, 2662 (1983).
  5. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984).
  6. G. J. Martyna, M. E. Tuckerman, D. J. Tobias, and M. L. Klein, Mol. Phys. 87, 1117 (1996).
  7. F. A. Escobedo and J. J. de Pablo, Macromol. Theory Simul. 4, 691 (1995).
  8. S. K. Nath and J. J. de Pablo, Mol. Phys. 98, 231 (2000).
  9. L. Verlet, Phys. Rev. 159, 98 (1967).
  10. T. Morishita, J. Chem. Phys. 113, 2976 (2000).
  11. E. Paci and M. Marchi, J. Phys. Chem. 100, 4314 (1996).
  12. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
  13. J. K. Johnson, J. A. Zollweg, and K. E. Gubbins, Mol. Phys. 78, 591 (1993).
  14. Y. Rosenfeld, Mol. Phys. 94, 929 (1998).
  15. S. K. Nath, B. J. Banaszak, and J. J. dePablo, J. Chem. Phys. 114, 3612 (2001).

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