[gmx-users] Grompp error
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!
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