[gmx-users] Grompp error

[David van der Spoel]

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
make_ndx.

> 
> I've checked atom 962. He behaves to protein, but
> not to those residues that I interested in. 
> 
> He precedes the first residue. 
> 
>  ...(962)...
> [ 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.
________________________________________________________________________
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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