From: Abhishek Kumar Singh (ar3406_at_gmail.com)
Date: Mon Jan 09 2017 - 00:09:32 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.
This archive was generated by hypermail 2.1.6 : Sun Dec 31 2017 - 23:20:57 CST