[gmx-users] CYS1 or CYS2 not CYSH

[David]

On Thu, 2004-12-16 at 14:30 +0000, Osmany Guirola Cruz wrote:
> Hi
>  I am doing a peptide simuation that have CYS but by default pdb2gmx put 
> my CYS as CYSH and i need
> that CYS deprotonated(and without s-s) i read the rtp files and found 
> CYS1 CYS2 How can i use this residues. i probe change the pdb file (CYS 
> --->CYS1) but pdb2gmx says CYSH :-(
> What can i do?
How about pdb2gmx -ss

> Thanks
> 
> Osmany
> 
> 
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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://xray.bmc.uu.se/~spoel
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