[gmx-users] g_rms error

[Erik Lindahl]

Anu Tervo wrote:

>Hello,
>
>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 
converging.

>
>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.

Cheers,

Erik