Bayesian Estimation of Free Energies From Equilibrium Simulations

Michael Habeck
Phys. Rev. Lett. 109, 100601 – Published 4 September 2012

Abstract

Free energy calculations are an important tool in statistical physics and biomolecular simulation. This Letter outlines a Bayesian method to estimate free energies from equilibrium Monte Carlo simulations. A Gibbs sampler is developed that allows efficient sampling of free energies and the density of states. The Gibbs sampling output can be used to estimate expected free energy differences and their uncertainties. The probabilistic formulation offers a unifying framework for existing methods such as the weighted histogram analysis method and the multistate Bennett acceptance ratio; both are shown to be approximate versions of the full probabilistic treatment.

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  • Received 22 June 2012

DOI:https://doi.org/10.1103/PhysRevLett.109.100601

© 2012 American Physical Society

Authors & Affiliations

Michael Habeck*

  • Max-Planck-Institute for Developmental Biology, Spemannstrasse 35, 72076 Tübingen, Germany
  • Max-Planck-Institute for Intelligent Systems, Spemannstrasse 38, 72076 Tübingen, Germany

  • *michael.habeck@tuebingen.mpg.de

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Vol. 109, Iss. 10 — 7 September 2012

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