Hi Justin, Thank you for your reply. I see what you mean, but the problem is when I use the approach you mentioned (adding the DGs) my result is far from the experimental one, whereas when I choose the first one (which violate the Second law) my result is quite good, except for the error estimation and the warning, It seems that it makes an important difference the way the g_bar is applied, considering my simulations are right. Now I'm trying to increase the number of lambdas in the region where the Second law has been violated in an attempt to solve this issue, Anyway, I'm stil not sure if my procedure is correct and why I'm getting such a difference when applying the g_bar in these two ways.
Daniel -- View this message in context: http://gromacs.5086.n6.nabble.com/Solvation-Free-Energy-calculation-g-bar-tp4998662p4998664.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
