[gmx-users] Grompp error

[Anton Feenstra]

David van der Spoel wrote:

> 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.

Are you sure you want to T-couple one residue of the protein separately?

It may be that you only want to give these residues as energy groups?

Or are you going to do analysis only (no simulations)? In that case you 
should make a new tpr file, just use the one you used for the simulation 
(or use a .gro or .pdb file), and your index file.


-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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