[gmx-users] g_energy averages don't match xmgrace values
gmx3 at hotmail.com
Mon Aug 2 16:12:38 CEST 2004
>just for you to be sure it's not a precision issue we are talking
>about: another simulation gives average surface tension of 257.7
>bar/nm using g_energy and 1804 bar/nm using grace and energy.xvg
>file. that's certainly not a difference due to precision!
This number seems a bit large.
But the other numbers could easily be a precision effect considering the
RMSD is 4000.
You can check the results by manualy calculating the total average
from the averages g_energy reports for each single energy file
(of course taking into account different weights if the run times are
I just recalled that the RMSD of concatenated files is not correct
as eneconv -h will also tell you.
But the averages should be correct.
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