[gmx-users] average pressure using g_energy

Efrat Exlrod Efrat.Exlrod at biu.ac.il
Mon Dec 26 12:43:37 CET 2011


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20111226/e6ba5a35/attachment.html>


More information about the gromacs.org_gmx-users mailing list