> You should have it. In CMakeLists.txt, PROJECT_VERSION should be set to > "4.6-dev" so you can check that.
ithat what i looks like ... i now get: prompt> mdrun_d [...] :-) VERSION 4.6-dev-20120629-9c6be1c (-: [...] which gives me: g_bar_d -f mdv*.xvg -b 100 [...] total 0.000 - 1.000, DG -9.00 +/- 0.15 with vanilla 4.5.5 i get: g_bar_d -f mdv*.xvg -b 100 [...] total 0.000 - 1.000, DG -9.00 +/- 0.15 there's two points: 1) this value is fine, as, once combined with the coulomb part, it is very close to literature and exptl data. however, in both cases get this warning ... Second Law of Thermodynamics etc... and riduculously high s_B values at lambda=0. 2) the reason i saw different DeltaG values earlier was that i had included (by mistake) the dhdl file from a single additional window at lambda=0 that was produced with exactly the same input apart from the value of 0.3 (instead of 0.5) for sc_sigma ... as far as i understand things (not very well perhaps) the resulting free energy difference should NOT depend on this parameter ... so neither should the result of g_bar ... but maybe it does when using foreign lambdas as i did here ? if this is so it might be a good idea making g_bar read tpr files to give a warning in such a case ... i guess for now i'll wait for a stable 4.6 - any ideas when this will be there? thanks! michael -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
