VMD-L Mailing List

From: Jérôme Hénin (jerome.henin_at_uhp-nancy.fr)
Date: Fri Jun 11 2004 - 02:48:49 CDT

Hi all,

I have met an unexpected behaviour using the "measure fit" command, and I'd
like to know if anyone has had a similar experience.

When computing the rmsd along a trajectory, some frames were not properly
aligned with the reference system, which resulted in jumps in the measured
rmsd. By repeating the fitting procedure, the alignement problem was
eventually corrected.

Is this to be considered a bug of the alignement algorithm?

Jerome