[gmx-users] error: T-coupling groups

[Florian Haberl]

Hi,

> I am running MD for a protein with its crystal water. I have again solvated
> the system using genbox. Thus the topology file contains 4 groups under the
> division molecule as
>
> Molecule
>
> protein_A       1
> Ligand          1
> SOL             150
> SOL            32459
>
> When i go for preprocessing the system for MD, i got an error
>
> Fatal error: atom no.2015 in more than one T-coupling groups (14 and 2)
>
I would say you need two different SOL like SOLA and SOLB if you want to see a 
different between them, cause between SOL and SOL there^s no difference.
Or you add SOL and SOL (than only one line with the sum of it).

Greetings,

Florian

-- 
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 Florian Haberl                            Universitaet Erlangen/
 Computer-Chemie-Centrum    Nuernberg
                                                      Naegelsbachstr. 25
                                                      D-91052 Erlangen
  Mailto: florian.haberl AT chemie.uni-erlangen.de
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