[gmx-users] Grompp error ---Thanks!

[Monique Brito]

Hi,

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
the
energies I'm interested in continue in the
energygrps item.


Best regards,

Monique Brito


> 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. 
> 
>  ...(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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