[gmx-users] g_rms error

Erik Lindahl lindahl at stanford.edu
Wed Oct 9 12:11:01 CEST 2002

Anu Tervo wrote:

>I hope that someone could help me with my problem. When I try to get
>rmsd-plot of my md-run with g_rms, I get the following error at some
>point of the process:
>>Reading frame       7 time   14.000   Fatal error: Numerical Recipes: Too
>>many iterations in routine JACOBI
This error just means that the superpositioning of structures isn't 

>Do you know what this means? I tried to compare the .trr-file of md-run
>with either original .pdb-file or .g96-file made from the original pdb.
>How can I avoid that error and compare my files?
Make sure that you have equal number of atoms in the groups you compare, and
test the program with a simple system.



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