VMD-L Mailing List

From: Nels Thorsteinson (nthorst_at_bcgsc.ca)
Date: Mon Nov 13 2006 - 13:36:14 CST

I use "measure rmsd backbone $reference" to obtain rmsd curves.

Once in a while, one of the frames rmsd values is up to 30 angstroms higher for a single frame than all the others -an obvious mistake/bug

Sometimes doing align_frames twice before calculating the rmsd fixes the problem, and sometimes it does not.

Can this be fixed? Is there a work around?

Thanks, Nels