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On 12/26/2011 10:43 PM, Efrat Exlrod wrote:
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<p>Hi,</p>
<p> </p>
<p>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?</p>
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<br>
See g_energy -h for why the values differ and
<a class="moz-txt-link-freetext" href="http://www.gromacs.org/Documentation/Terminology/Pressure#Fluctuation">http://www.gromacs.org/Documentation/Terminology/Pressure#Fluctuation</a>
for why they (can) vary so much.<br>
<br>
Mark<br>
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