Although Monte Carlo estimation of the mechanical properties of a fluid, such as its energy, is readily carried out, the estimation of entropy and free energy by such methods has proved difficult. A recent proposal has tried to evaluate these quantities from the “acceptance ratios” in Metropolis Monte Carlo computations. The proposed method is examined critically, with the conclusion that it is unsound.
J. P. Valleau and S. G. Whittington, J. Chem. Soc., Faraday Trans. 2, 1973, 69, 1004 DOI: 10.1039/F29736901004
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