From: Abhishek Kumar Singh (bo13m1002_at_iith.ac.in)
Date: Sun Jan 08 2017 - 22:12:34 CST
I'm alchemically transforming K+ into Na+ in a water box using CHARMM36
force field. I got the solvation free energy difference between K+ and Na+
-23.40 Kcal/mol while in one research publication (VB Luzhkov et al.
Biochim Biophys Acta 1548 (2), 194-202. 2001 Aug 13) they have shown -17.33
Kcal/mol solvation free energy difference between K+ and Na+ using
programme Q with GROMOS 87 force field.
What can be the reason of this difference ?
I appreciate your suggestions.
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