Temperature Integration: An efficient procedure for calculation of free energy differences |
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Authors: | Asaf Farhi Guy Hed Michael Bon Nestor Caticha Chi H Mak Eytan Domany |
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Institution: | 1. Physics Department, Weizmann Institute of Science, Rehovot 76100, Israel;2. Center for Educational Technology, Tel Aviv 61394, Israel;3. Institut de Physique Théorique, CEA Saclay, CNRS, 91191 Gif-sur-Yvette, France;4. Institute of Physics, University of São Paulo, São Paulo, SP, Brazil;5. Department of Chemistry, University of Southern California, CA 90089-0482, USA |
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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. |
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Keywords: | Free energy difference Equilibrium method Alchemical free energy Temperature Integration Parallel Tempering Cutoff |
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