Measuring the convergence of Monte Carlo free energy calculations

Details Measuring the convergence of Monte Carlo free energy calculations Measuring the convergence of Monte Carlo free energy calculations

2009-10-15

arxiv.org/abs/0910.2858v2

Phys. Rev. E 81, 041117 (2010)

Physics

Condensed Matter

Statistical Mechanics

14 pages, 17 figures

Scientific paper

10.1103/PhysRevE.81.041117

The nonequilibrium work fluctuation theorem provides the way for calculations of (equilibrium) free energy based on work measurements of nonequilibrium, finite-time processes and their reversed counterparts by applying Bennett's acceptance ratio method. A nice property of this method is that each free energy estimate readily yields an estimate of the asymptotic mean square error. Assuming convergence, it is easy to specify the uncertainty of the results. However, sample sizes have often to be balanced with respect to experimental or computational limitations and the question arises whether available samples of work values are sufficiently large in order to ensure convergence. Here, we propose a convergence measure for the two-sided free energy estimator and characterize some of its properties, explain how it works, and test its statistical behavior. In total, we derive a convergence criterion for Bennett's acceptance ratio method.

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