[gmx-users] Re: Trying to replicate Aqvist's results (solvation free energy).
francis.de.lasalle at umontreal.ca
Fri Aug 9 09:02:23 CEST 2013
Thank you for posting. I also noticed they were using a spherical boundary
model; you think using PBC would justify a 50 kJ/mol difference ? As for
PME, we wanted to use the classical Ewald summation method, but it turns out
that Gromacs hasn't implemented it, yet, for free energy of solvation
calculations. Other than that, the only noticeable difference I could find
concerns the choice of cutoff radius for ion-water and water-water
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