[gmx-users] Solvation Free Energy using PME

Ilya Chorny ichorny at maxwell.compbio.ucsf.edu
Tue Mar 16 09:03:01 CET 2004

I would like to calc the solvation free energy of a negative ion in water
using perturbation.
Is it possible using PME. If I include a counter ion it will contribute to
the solvation free energy?
Could I use a reaction field instead of PME(how different will my results
be?). I tried the switching
function for my long range forces but I have been experiencing instability
using the switching
function. Any recomendations would be greatly apprecited.



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