[gmx-users] Re: error: T-coupling groups

[Zhenting Gao]

Hi  vema aparna,

    You'd better show us the T-coupling groups in your MDP file, and attach your index file as well.
    Also, do you use the same group name for crystal water and the genbox added water in the index file, which might cause trouble.

>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 checked the gro file to find that atom 2015 corresponds to last atom of the ligand. 
> 
>I checked the index file. it has no error.  
>So i have given the index  file as an input and rerun the grompp command. 
> 
>This time i got an error 
> 
>FATAL error: atom 2469 in more than one T-coupling groups(15 and 2) 
> 
>and this atom corresponds to the last atom of the SOL (crystal water) group. 
>I have also checked the index file to find no error in grouping this atom.. 
> 
>Can anyone suggest me how can i get rid of this problem 
> 
>Thanking you in advance 
> 
>Aparna 
> 
>Vema Aparna 
>Prof. G. R. Desiraju's Group, 
>School of Chemistry 
>University of Hyderabad 
>Hyderabad - 500 046 
>INDIA 
　　　　　      
　　　　　　　　　　      

Yours sincerely,      
Zhenting Gao      
zhentg at 163.com       
2005-1-21       

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Drug Discovery and Design Center,      
Shanghai Institute of Materia Medica,      
Chinese Academy of Science      
P.R. China