Hi,
We have run an NPT equilibration on a protein embedded in a membrane and calculated the average pressure using g_energy. We then imported the resulting xvg file into excel and recalculated the average. The 2 numbers differed. Specifically, the gromacs average pressure was 0.942858 while that calculated by excel was -0.726106. Are g_energy calculations performed on a different set of numbers than the one printed by g_energy to the xvg file? If not, can anyone comment on a potential source for this difference? Thanks, Efrat
-- 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
