[gmx-users] Extract diagonal from xpm matrix

Kukol, Andreas a.kukol at herts.ac.uk
Wed Jan 14 11:51:10 CET 2009


Is there any way to extract the diagnonal from an xpm matrix ?

What I am trying to do, is to calculate the RMSD between two trajectories using g_rms:

g_rms -s topol.tpr -f traj1.xtc -f2 traj2.xtc -m rmsd.xpm

and the RMSD at the same time points is supposed to be the diagonal of the rmsd.xpm matrix. Maybe there is another way to do it.

Many thanks

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