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 interactions.
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