On 12/24/2011 10:40 PM, leila karami wrote:
Dear gromacs users
I would like to calculate the standard deviation (as the error bar)
for rmsd.xvg file.
If rmsd.xvg was used in excel software, it gives a graph as rmsd vs
time. I want to have a file containing rmsd vs time
and error bar relating to rmsd values such that after plotting by
excel it give rmsd vs time and error bar.
The RMS deviation in atomic coordinates between a reference and other
state is an exact quantity. There's no statistical error to plot.
Mark
I have tried using g_analyze:
In this tool, is -av mandatory?
g_analyze -av average.xvg -errbar stddev -f rmsd.xvg
It gives me only a average.xvg file and at the end
std. dev. relative deviation of
standard
--------- cumulants from those of
set average deviation
sqrt(n-1) a Gaussian distribition
cum. 3 cum. 4
SS1 3.215937e-01 5.472631e-02 7.739468e-04
-0.296 0.083
how to access error bar values?
any help will highly appreciated.
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