Temperature Integration: An efficient procedure for calculation of free energy differences

Asaf Farhi, Guy Hed, Michael Bon, Nestor Caticha, Chi H. Mak and Eytan Domany

Physica A: Statistical Mechanics and its Applications, 2013, vol. 392, issue 23, 5836-5844

Abstract: We propose a method, Temperature Integration, which allows an efficient calculation of free energy differences between two systems of interest, with the same degrees of freedom, which may have rough energy landscapes. The method is based on calculating, for each single system, the difference between the values of lnZ at two temperatures, using a Parallel Tempering procedure. If our two systems of interest have the same phase space volume, they have the same values of lnZ at high-T, and we can obtain the free energy difference between them, using the two single-system calculations described above. If the phase space volume of a system is known, our method can be used to calculate its absolute (versus relative) free energy as well. We apply our method and demonstrate its efficiency on a “toy model” of hard rods on a 1-dimensional ring.

Keywords: Free energy difference; Equilibrium method; Alchemical free energy; Temperature Integration; Parallel Tempering; Cutoff (search for similar items in EconPapers)
Date: 2013
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:392:y:2013:i:23:p:5836-5844

DOI: 10.1016/j.physa.2013.07.036

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