On 10/05/2011 8:23 PM, lammps lammps wrote:
Hi,
I want to study the shape change of a macromolecule which seems like a
ellipsoid. So, I need obtain the three principal moments of the
molecules.
Is the command of g_gyrate helpful for me? The sum of the three
principal moments should be equal to the <Rg^2>. However, I used the
command g_gyrate -f traj.gro -s nvt.tpr -n anly.ndx -o shape.xvg -p
obtain the Rg and other three qualities.
It seems that the sum of the last three qualities is not equal to the
Rg^2. Is there something wrong?
Why should that sum equal Rg^2?
Mark
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