4.7 Article

Estimating errors in free energy calculations from thermodynamic integration using fitted data

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 129, Issue 21, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.3023062

Keywords

error analysis; free energy; freezing; Gaussian distribution

Funding

  1. Spanish Direccion General de Investigacion [FIS2007-66079-C02-02]
  2. Junta de Andaluc a [P07-FQM02884]
  3. Universidad de Huelva

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A procedure to estimate the statistical uncertainties associated with free energies computed from thermodynamic integration using fitted data is described. The method involves generating synthetic data sets from the actual simulation data and performing an analysis of the resulting distribution of free energy values. These values follow a Gaussian distribution, and the corresponding standard deviation is associated with the error in the computed value of the free energy. The impact of these uncertainties on the coexistence pressure is examined for first-order transitions. The approach is demonstrated with an examination of finite-size effects at the freezing transition of hard spheres.

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