From: Amit Kumar (amit.bio_at_iitg.ernet.in)
Date: Fri Jan 06 2017 - 05:09:35 CST
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.
This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:19:59 CST