[gmx-users] Grompp error
David van der Spoel
spoel at xray.bmc.uu.se
Fri May 20 08:40:07 CEST 2005
On Thu, 2005-05-19 at 20:21 -0300, Monique Brito wrote:
> 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)
This means you have atom 962 a T-coupling group (protein) and a separate
one. You'll have to make a group protein - r_94 which is simple in
> 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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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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