[gmx-users] Error bar for free energy

afsaneh maleki maleki.afsaneh at gmail.com
Tue Sep 3 20:08:22 CEST 2013

Hi Dear Gromacs users,

I would like to calculate the standard deviation (as the error bar) for
dV/dlambda.xvg file. I used g_analyze command as the following:

g_analyze   -f    free0.9.xvg  -av  average_0.9

I got:

set       average                *standard  deviation*        *std. dev.  /
sqrt(n-1)    *…

SS1     6.053822e+01       3.062230e+01                  1.936724e-02

Is the amount of in third (standard deviation) or fourth column (std. dev.  /
sqrt(n-1) ) better than to use as the error bar?

I want to draw dG/d lambda via lambda and show error bar for free energy

Thanks in advance


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