[gmx-users] principal moments of ellipsoid

ahmet yıldırım ahmedo047 at gmail.com
Tue May 10 13:47:04 CEST 2011


BioVEC is a tool for visualizing molecular dynamics simulation data while
allowing coarse-grained residues to berendered as ellipsoids.

2011/5/10 Mark Abraham <Mark.Abraham at anu.edu.au>

>  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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