Dear amber users,
I'm calculating the solvation free energy by rism3d.snglpnt in Ambertool 12.
I'd like to ask about the accuracy of the predicted solvation free energy (rism_exchem).
For example, the calculated solvation free energy of ethanol is +7.4 kcal/mol (closure=kh, water=tip3p), whereas the reported experimental value is -5.01 kcal/mol.
I think the result that the calculation value of ethanol is positive is physically unreasonable. Even in the cases of proteins, the calculated solvation free energies are also positive values.
And it has been shown that the uncorrected 3D-RISM approaches are not able to provide quantitative description of hydration (J. Phys. Chem. B, 2011, 115 (19), pp 6011–6022).
Does 3D-RISM approach itself cause such errors or Amber-specific problem cause such error? Is there some method for more accurate prediction of solvation free energies in Ambertool?
Please help me, if you have the information about this.
Kayo
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Received on Fri Jan 31 2014 - 03:30:02 PST
