(I am re-posting this since my earlier messages seem to be rejected by the mailing list. Please ignore if you are receiving this multiple times.)
Hello Francis, One possible origin of the difference might be the usage of either a counter-ion or a background negative charge to neutralize your system when you are using PME within PBC. In spherical boundary condition, there is no such requirement of a neutral system and you can calculate the absolute free energy of creating a charge in the system. So the difference might be accounted by the interaction of the positive charge in your system with the background negative charge. I don't think Aqvist's results can be reproduced using PME/PBC. May be you can check with the reaction-field electrostatics, but again Aqvist uses a special surface constraint for the water sphere (SCAAS model by Warshel), which is missing in Gromacs reaction-field treatment (AFAIK). Regards, Suman. -- View this message in context: http://gromacs.5086.x6.nabble.com/Trying-to-replicate-Aqvist-s-results-solvation-free-energy-tp5010407p5010446.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
