Regarding: Free energy of alchemical transformation of K + and Na +

From: Amit Kumar (amit.bio_at_iitg.ernet.in)
Date: Fri Jan 06 2017 - 05:09:35 CST

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Hello NMAD Community,

I'm alchemically transforming K+ into Na+ in a water box using CHARMM36
force field. I got the free energy -23.40 Kcal/mol involved in this
transformation while in some of literatures they have shown 16.70
kcal/mol. What can be the reason of this difference ?
I appreciate your suggestions.

Best,
Amit

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