Equilibrium free energies from nonequilibrium measurements using maximum-likelihood methods. Academic Article uri icon

Overview

abstract

  • We present a maximum likelihood argument for the Bennett acceptance ratio method, and derive a simple formula for the variance of free energy estimates generated using this method. This derivation of the acceptance ratio method, using a form of logistic regression, a common statistical technique, allows us to shed additional light on the underlying physical and statistical properties of the method. For example, we demonstrate that the acceptance ratio method yields the lowest variance for any estimator of the free energy which is unbiased in the limit of large numbers of measurements.

publication date

  • October 2, 2003

Identity

Scopus Document Identifier

  • 0242677537

Digital Object Identifier (DOI)

  • 10.1103/PhysRevLett.91.140601

PubMed ID

  • 14611511

Additional Document Info

volume

  • 91

issue

  • 14