[gmx-users] average pressure using g_energy

[Efrat Exlrod]

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
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