[gmx-users] Grompp error

Monique Brito moniquebrito at yahoo.com.br
Fri May 20 01:21:59 CEST 2005

Hi Andrea and Anton,

Thank for your help!

My system is made of a protein and a ligand, but
in the index file and in the md.mdp file, I
needed to put some residues that I interested in.

Then, when I run grompp with the option -n
index.ndx, it gives an error:

Fatal error: Atom 962 in multiple T-Coupling
groups (16 and 1)

I've checked atom 962. He behaves to protein, but
not to those residues that I interested in. 

He precedes the first residue. 

[ r_94 ]
 963  964  965  966  967  968  969  970  971

I don't know what's going on with this system.
Grompp doesn't advance.
Thanks in advance!

Monique Brito

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