The Molecular-Dynamics Method for Different Statistical Ensembles |
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| Authors: | V. V. Kulagina S. V. Eremeev A. I. Potekaev |
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| Affiliation: | (1) V. D. Kuznetsov Siberian Physical-Technical Institute, Tomsk State University, Tomsk, Russia;(2) Siberian State Medical University, Siberia |
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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.__________Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 16–23, February, 2005. |
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