[gmx-users] Grompp error ---Thanks!
moniquebrito at yahoo.com.br
Fri May 20 20:45:49 CEST 2005
Thanks for your sugestions, David and Anton. It
were very important!
As sugested by you, Anton; actually I don't need
to T-couple residues separately
of the protein.
When I left only protein and the ligand to
T-couple (tc-grps= protein MKC), grompp run. And
energies I'm interested in continue in the
> Hi Andrea and Anton,
> Thank for your help!
> My system is made of a protein and a ligand,
> in the index file and in the md.mdp file, I
> needed to put some residues that I interested
> 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,
> 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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