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Multibaric–multithermal ensemble simulations for fluid systems

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  • Okumura, Hisashi
  • Okamoto, Yuko

Abstract

We present new generalized-ensemble molecular dynamics and Monte Carlo simulation methods, which we refer to as the multibaric–multithermal algorithms. The multibaric–multithermal simulations perform random walks widely both in the potential-energy space and in the volume space. From only one simulation run, therefore, one can calculate isobaric–isothermal-ensemble averages in wide ranges of temperature and pressure. We test the effectiveness of this algorithm by applying it to a Lennard–Jones 12-6 potential system.

Suggested Citation

  • Okumura, Hisashi & Okamoto, Yuko, 2005. "Multibaric–multithermal ensemble simulations for fluid systems," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 350(1), pages 150-158.
    • Handle: RePEc:eee:phsmap:v:350:y:2005:i:1:p:150-158
    DOI: 10.1016/j.physa.2004.11.030
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    References listed on IDEAS

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    1. Katsuei Yonezawa & Takuro Ishii & Kentaro Yano, 2000. "Definition of the Probability Efficiency Index for Optimization of the Stepwise Yield Selection Procedures of Plant Varieties," Biometrics, The International Biometric Society, vol. 56(4), pages 1213-1217, December.
    2. Neuhaus, Walther, 1991. "Foundations of Casualty Actuarial Science: Published by Casualty Actuarial Society, One Penn Plaza, 250 West 34th Street, New York, NY 10119. 584 pages. $65. — (overseas $97.50)," ASTIN Bulletin, Cambridge University Press, vol. 21(2), pages 279-284, November.
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