Dear Prof.
I computed the total radius gyration and the radius of gyration in x, y and z
directions that all of them are into one file named gyrate.xvg. Then I want to
calculate error estimate for all of them separately. I do as:
g_analyze -f gyrate.xvg -ee error.xvg
and is printed on terminal following context:
std. dev. relative deviation of
standard --------- cumulants from those of
set average deviation sqrt(n-1) a Gaussian distribition
cum. 3 cum. 4
SS1 1.972797e+00 2.187285e-02 7.059432e-05 0.416 0.279
SS2 1.601256e+00 7.870806e-02 2.540292e-04 0.018 -0.152
SS3 1.614145e+00 7.842650e-02 2.531204e-04 -0.067 -0.161
SS4 1.611412e+00 7.958559e-02 2.568614e-04 -0.072 -0.177
Set 1: err.est. 0.000596502 a 0.29217 tau1 24.8856 tau2 443.641
Warning: tau2 is longer than the length of the data (864000)
the statistics might be bad
invalid fit: e.e. 0.285911 a 0.995985 tau1 1434.16 tau2 1.41932e+09
Will fix tau2 at the total time: 864000
Set 2: err.est. 0.00859257 a 0.995692 tau1 1432.7 tau2 864000
Set 3: err.est. 0.00527967 a 0.588024 tau1 804.83 tau2 3603.55
a fitted parameter is negative
invalid fit: e.e. 0.00421461 a 1.08722 tau1 1672.3 tau2 6955.25
Will fix tau2 at the total time: 864000
a fitted parameter is negative
invalid fit: e.e. -nan a 1.00449 tau1 1455.53 tau2 864000
Will use a single exponential fit for set 4
Set 4: err.est. 0.00453113 a 1 tau1 1400.34 tau2 0
SS1,SS2,SS3 and SS4 are Rg, Rgx, Rgy and Rgz respectively, but I don't know
about its remainder.
May I ask you to help me, Please?
The error.xvg file has three columns, and has been written in the first lines
of this file:
@ legend string 0 "av 1.972797"
@ legend string 1 "ee 0.000596502"
I averaged from this file as:
g_analyze -f error.xvg -av
and result was:
std. dev. relative deviation of
standard --------- cumulants from those of
set average deviation sqrt(n-1) a Gaussian distribition
cum. 3 cum. 4
SS1 4.442130e-04 1.512862e-04 1.435945e-05 -0.412 -0.211
SS2 4.605313e-04 1.542594e-04 1.464166e-05 -0.566 -0.191
What is this? How can I find error estimate for all of radius of gyration,
separately?
Please help me.
Best Regards
Dina
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