VMD-L Mailing List

From: Bob Johnson (bobjohnson1981_at_gmail.com)
Date: Tue Nov 03 2009 - 14:49:29 CST

Hello everyone,
I have a script that simply fits a reference structure to the
instantaneous protein structure (using 'measure fit') and then
computes the RMSD. For some of the frames, an error is generated that
states "Matrix: Warning: no convergence (0.00000000<390.26229858 after
1000 iterations)." What is causing this error? It seems that, overall,
the two structures are fitted correctly. I'm not sure why certain
frames are problematic.
Thanks,
Bob 

-- 
Bob Johnson, PhD
Institute for Computational Molecular Science
Temple University
1900 North 12th Street
Philadelphia, PA 19122
http://www.sas.upenn.edu/~robertjo