[gmx-users] the radius of gyration

dina dusti dinadusti at yahoo.com
Tue Apr 24 13:06:11 CEST 2012

Dear Gromacs Specialists,

I ran one micelle system and obtained the radius of gyration for this as follows: (g_analyze -f gyrate.xvg -av -ee)

                       standard       ---------   cumulants from those of
set      average       deviation      sqrt(n-1)   a Gaussian distribition
                                                      cum. 3   cum. 4
SS1   1.811581e+00   1.586248e-02   3.708049e-05       0.399    0.318
SS2   1.476027e+00   5.355297e-02   1.251867e-04       0.009   -0.039
SS3   1.480446e+00   5.226397e-02   1.221735e-04       0.004   -0.060
SS4   1.478287e+00   5.332558e-02   1.246551e-04      -0.005   -0.084

Set   1:  err.est. 0.000281889  a 0.468124  tau1 20.1606  tau2 308.225
Set   2:  err.est. 0.0024333  a 0.925872  tau1 536.208  tau2 8592.94
Set   3:  err.est. 0.00190226  a 0.971916  tau1 544.756  tau2 7044.58
Set   4:  err.est. 0.00267771  a 0.991392  tau1 629.613  tau2 88302

The radius of gyration is correct and has agreement with experimental data but it doesn't obey from this formula:

Rg = sqrt (Rx^2 + Ry^2 + Rz^2)

and their error estimates are very small! I have doubt about my data.
May I ask you to help me, Please?

Thank you very much in advance.

Best Regards
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