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The Molecular-Dynamics Method for Different Statistical Ensembles

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Abstract

Modifications of the molecular-dynamics method for different statistical ensembles are examined. Particular emphasis is given to the Parrinello-Rahman method wherein the volume and shape of a molecular-dynamics cell are allowed to vary with time. The latter circumstance is of great importance because it enables processes involving marked structural changes in the system to be studied.

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Authors and Affiliations

  1. V. D. Kuznetsov Siberian Physical-Technical Institute, Tomsk State University, Tomsk, Russia

    S. V. Eremeev & A. I. Potekaev

  2. Siberian State Medical University, Siberia

    V. V. Kulagina

Authors
  1. V. V. Kulagina
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  2. S. V. Eremeev
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  3. A. I. Potekaev
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__________

Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 16–23, February, 2005.

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Kulagina, V.V., Eremeev, S.V. & Potekaev, A.I. The Molecular-Dynamics Method for Different Statistical Ensembles. Russ Phys J 48, 122–130 (2005). https://doi.org/10.1007/s11182-005-0094-1

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  • DOI: https://doi.org/10.1007/s11182-005-0094-1

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