Ah, I see. I guess that you are using couple-intramol = no (the default in v4.6.3 at least). That means that the intramolecular charge-charge interactions are always at full-strength (and therefore different).
I would expect that normal at lambda=0 should be the same as double at lambda=0.5 only for couple-intramol = yes If you were using couple-intramol = yes already, then I am as confused as you are. Chris. -- original message -- You are correct in the first part of your statement, part that isn't correct is I expect for the same charge on the atom I expect it to give the same dH/dl value. For example, for the OE atom that I provided the graphs for ( http://ozreef.org/stuff/octanol.gif and http://ozreef.org/stuff/water.gif ) Lambda Normal 0.0000 -0.5310 Double 0.0000 -1.0620 0.5000 -0.5310 Therefore, the normal charge molecule when lambda = 0 should be identical to that double charge one when lambda = 0.5. They should be the same in all manners, LJ, bonds, charges etc. So would I not expect to get the same dH/dl value out? Catch ya, -- 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
