[gmx-users] Radius of Gyration
Dmitri Dubov
ddubov at ngs.ru
Tue Nov 2 05:58:06 CET 2010
Hi, C..
You wrote 1 ноября 2010 г., 22:09:36:
>
Does someone knows which equation is g_gyrate using to calculate the Rgx, Rgy, Rgz components of the Rg and which is the relation between them?
I thougth that it was: Rg2=Rgx2+Rgy2+Rgz2, but at least for my results this is not the case.
Sure, this is not the case. You could see the definition of Rg in Manual, Chapter 8 (Analysis).
The definition of Rg_x contains y_i^2 + z_i^2 instead of ||r_i||^2 = x_i^2 + y_i^2 + z_i^2.
Similarly, R_y and R_z contain x_i^2 + z_i^2 and x_i^2 + y_i^2.
Thus it is easy to get
Rg_x^2 + Rg_y^2 + Rg_z^2 = 2 Rg^2
--
Regards,
Dmitri mailto:ddubov at ngs.ru
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