[gmx-users] Arbitrary S-S bonds

[andrea spitaleri]

Hi
what I normally do is to edit the file specbond.dat with the proper distance and put it in the 
working dir.
I hope that this helps,

Regards

andrea



Cesar Araujo wrote:
> Hi,
>  
> Can anybody tell me how can I generate arbitrary S-S bonds with gromacs? 
> The problem is that I have a protein and I want to specify some S-S bond 
> between two cysteine residues but they are not an options given by 
> pdb2gmx -ss. Should I touch topology file by hand? Why pdb2gmx do not 
> recognizes automatically SSBOND records in pdb files?
>  
> Regards,
> César.-
> 
> 
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-- 
-------------------------------
Andrea Spitaleri
Dulbecco Telethon Institute
c/o DIBIT Scientific Institute
Biomolecular NMR, 1B4
Via Olgettina 58
20132 Milano (Italy)
http://biomolecularnmr.ihsr.dom/
-------------------------------

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