Distribution-function approach to free energy computation

DOI PDF 10 Citations 35 References
  • Shun Sakuraba
    Kyoto University 1 Institute for Chemical Research, , Uji, Kyoto 611-0011, Japan
  • Nobuyuki Matubayasi
    Kyoto University 1 Institute for Chemical Research, , Uji, Kyoto 611-0011, Japan

Abstract

<jats:p>Connections are explored between the free energy difference of two systems and the microscopic distribution functions of the energy difference. On the basis of a rigorous relationship between the energy distribution functions and the free energy, the scheme of error minimization is introduced to derive accurate and simple methods of free energy computation. A set of distribution-function approaches are then examined against model systems, and the newly derived methods exhibit state-of-art performance. It is shown that the notion of error minimization is powerful to improve the free energy calculation using distribution functions.</jats:p>

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