[gmx-users] mass center of each molecule

akn akafali84 at hotmail.com
Wed Jul 25 13:06:08 CEST 2012

Dear gmx users, 

I want to calculate the center of mass of each molecule in the system all
through the simulation time.

When I used "g_traj -f traj.xtc -s topol.tpr -n index.ndx -ox coord.xvg
-com'' command, I obtained the center of mass of the system
I tried some ways to get the mass center of each molecule but I was not able
to successful find it.

Similarly I need the inertia axis of each molecule all through the
simulation time but again I found
the average values at each step. 

Could you please tell me how I can easily do these calculations by Gromacs

Thanks in advance,


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