[gmx-users] Disulphide bonds

[David van der Spoel]

Cesar Araujo wrote:
> Hi,
>  
> Anybody knows if there is some way to tell pdb2gmx to 
> recognize automatically S-S bonds and not through the modification of 
> specbond.dat file and -ss option???

it does if they are within the normal distance. are your pdb files ok?

>  
> Regards,
> César.-
>  
> -----------------------------------------------------------
> Cesar Araujo, Lic. of Chemistry
> Department of Molecular Endocrynology
> Oulu University Hospital
> FIN-90029 OYS, FINLAND
>  
> phone: +358 8 3155632
> e-mail: cesar.araujo at oulu.fi <mailto:cesar.araujo at oulu.fi>
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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