[gmx-users] error in pdb2gmx step

[Per Larsson]

Check you pdb file and see if the chain identifier A occurs at different 
places in the file. Pdb2gmx expects a chain to be continous, and if it 
isn't, it gets confused. If you have several chains, rename them 
accordingly.

Cheers
/Per
 

Annie Albin wrote:

> Dear all,
>
>  I faced a problem in the  pdb2gmx step as i got this following error 
> message,
> "Fatal error:
> Chain identifier 'A' was used in two non-sequential blocks (residue 
> 908, atom 7013)"
>
> As I'm pretty new to this field. I'm finding it difficult to 
> troubleshoot. Any suggestions would be of great help.
> Thank you,
> Annie Albin.
>
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-- 
********************************
Per Larsson
PhD Student
Stockholm Bioinformatics Center
+46 (0) 8 55378577
+46 (0) 733 461467
per.larsson at sbc.su.se
www.sbc.su.se