On 2010-08-14 23.49, 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.
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.
Gromacs computes
sqrt (sum m (r-r_com)^2 / sum m)
I'm pretty sure it says so in the manual.
Thank you
Lin
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David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
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