[gmx-users] Desolvation or hydration free energy of an ION

Alex alexanderwien2k at gmail.com
Thu Dec 15 15:39:53 CET 2016

Hello gromacs user,

I was wondering if anybody has experience with the hydration or desolvation
free energy of an ION for example Na+, using alchemical free energy
perturbation method?

Actually in my case, I would like to calculate the difference between free
energy of "Na+" when it is close to a solid slab in aqueous solutions,  and
when it is far away from the slab inside bulk water.



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