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1 parent f3f4d27 commit a6f87bbc6f55e36761555e90012477aa62de3421 @MaksMshn MaksMshn committed Jan 22, 2016
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PC+
===
-Python script to simplify computation of 3D-RISM pressure corrected (PC+) hydration free energy.
+Python script to simplify computation of 3D-RISM pressure corrected (PC+/PC) hydration free energy. The 3D-RISM pressure is computed using the equation 20. from the following article:
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+_Sergiievskyi, V.; Jeanmairet, G.; Levesque, M.; Borgis, D. Solvation Free-Energy Pressure Corrections in the Three Dimensional Reference Interaction Site Model. J. Chem. Phys. 2015, 143, 184116. http://dx.doi.org/10.1063/1.4935065_
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+If you find the script useful please cite the following works:
+
+_Misin, M.; Fedorov, M.; Palmer, D. Hydration Free Energies of Ionic Species by Molecular Theory and Simulation, J. Phys. Chem. B. 2016. http://dx.doi.org/10.1021/acs.jpcb.5b10809_
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+and
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+_Misin, M.; Fedorov, M. V.; Palmer, D. S. Accurate Hydration Free Energies at a Wide Range of Temperatures from 3D-RISM. J. Chem. Phys. 2015, 142, 091105. http://dx.doi.org/10.1063/1.4914315_
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