TUNING FORCE-FIELD PARAMETERS BY PRESSURE MEASUREMENTS IN MICRO-CANONICAL SIMULATIONS

G. La Penna (), V. Minicozzi (), S. Morante () and G. C. Rossi ()
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G. La Penna: Istituto di Studi Chimico-Fisici di Macromolecole Sintetiche e Naturali, CNR, Via De Marini 6, 16149 Genova, Italy
V. Minicozzi: Dipartimento di Fisica, Università di Roma Tor Vergata, Via della Ricerca Scientifica, 00133 Roma, Italy;
S. Morante: Dipartimento di Fisica, Università di Roma Tor Vergata, Via della Ricerca Scientifica, 00133 Roma, Italy;
G. C. Rossi: Dipartimento di Fisica, Università di Roma Tor Vergata, Via della Ricerca Scientifica, 00133 Roma, Italy;

International Journal of Modern Physics C (IJMPC), 2004, vol. 15, issue 02, 205-221

Abstract: We show that the dramatic dependence of pressure on the parameters of the inter-molecular potential can be exploited to tune them to their best values. We support the viability of this strategy by a careful study of a fully diffusive Lennard–Jones fluid, showing that Lennard–Jones parameters can be easily optimized to better than a 1% accuracy.

Keywords: Molecular dynamics; pressure; force field (search for similar items in EconPapers)
Date: 2004
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DOI: 10.1142/S0129183104005681

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