On 12/26/2011 10:43 PM, Efrat Exlrod wrote:
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?
See g_energy -h for why the values differ and
http://www.gromacs.org/Documentation/Terminology/Pressure#Fluctuation
for why they (can) vary so much.
Mark
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