[gmx-users] g_gyrate -p => the radii of gyration about the principal axes ?
David van der Spoel
spoel at xray.bmc.uu.se
Sun Aug 15 12:36:59 CEST 2010
On 2010-08-14 23.49, Chih-Ying Lin wrote:
> To Calculate the radii of gyration about the principal axes
> I use the command
> g_gyrate -p
> For lysozyme , I got =>
> 0.922754 1.22249 1.25603
> but in some paper, the authors got
> => 0.660 0.833 0.991
> It is a quite difference.
> what is the definition of the radii of gyration about the principal axes ?
> i have checked the Gromacs manual but see nothing there.
The difference seems to be a constant factor.
sqrt (sum m (r-r_com)^2 / sum m)
I'm pretty sure it says so in the manual.
> Thank you
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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