[gmx-users] g_gyrate -p => the radii of gyration about the principal axes ?
Justin A. Lemkul
jalemkul at vt.edu
Sun Aug 15 00:43:33 CEST 2010
Chih-Ying Lin wrote:
>
>
>
> Hi
> 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.
>
Are you specifically trying to replicate this particular study? Are you using
identical parameters, force field, etc?
> what is the definition of the radii of gyration about the principal axes ?
> i have checked the Gromacs manual but see nothing there.
>
The manual is not a comprehensive document. It contains little more than
Gromacs-specific information (which is certainly quite a lot). For everything
else, Google is your friend.
-Justin
>
> Thank you
>
> Lin
>
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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