Greetings all, I can't manually reproduce g_lie results. After raging at excel for a while I think I have found a bug.
Here is my first time point, Reported by g_lie to be 35.0073 >From energy file Lj_complex =-130.762 Coul_complex = -286.746 My constants specified to g_lie Clj = Alpha = lj_const = 0.181 Cqq = Beta = coul_const = 0.43 Elj = Lj_solv = -166 Eqq = Coul_solv = -263 Therefore Lj_diff = 35.238 Coul_diff = -23.746 Hence Lj_diff x lj_const = 6.378 Coul_diff x coul_const = -10.211 And there is no way I can add those to get 35.0073 However I can get this value using the following Coul_complex - lj_solv = -120.746 Lj_complex - coul_solv = 132.2378 -120.746 x lj_const = -120.746 x 0.181 = -21.855 132.2378 x coul_const = 56.86225 Sum = 35.00726 In short I think the g_lie calculation has swapped its variables, Elj instead of Eqq and vice versa. One other thing I have noticed is that when calculating the average g_lie uses the final value twice, is there a reason for this? e.g. 994 24.9397 996 43.3382 998 40.5714 1000 40.5585 1000 40.5585 All the best, Tom -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
