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Tuning Force-Field Parameters By Pressure Measurements In Micro-Canonical Simulations

Author

Listed:
  • 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;
    INFM, Unità di Roma 2, Via della Ricerca Scientifica, 00133 Roma, Italy)

  • S. MORANTE

    (Dipartimento di Fisica, Università di Roma Tor Vergata, Via della Ricerca Scientifica, 00133 Roma, Italy;
    INFM, Unità di Roma 2, 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;
    INFN, Sezione di Roma 2, Via della Ricerca Scientifica, 00133 Roma, Italy)

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.

Suggested Citation

  • G. La Penna & V. Minicozzi & S. Morante & G. C. Rossi, 2004. "Tuning Force-Field Parameters By Pressure Measurements In Micro-Canonical Simulations," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 15(02), pages 205-221.
    • Handle: RePEc:wsi:ijmpcx:v:15:y:2004:i:02:n:s0129183104005681
    DOI: 10.1142/S0129183104005681
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