[gmx-users] CYS1 or CYS2 not CYSH

Marc F. Lensink lensink at scmbb.ulb.ac.be
Fri Dec 17 09:47:01 CET 2004

On Thu, Dec 16, 2004 at 03:54:44PM +0000, Osmany Guirola Cruz wrote:
> >>
> Does not work :-( , my problem is this i have a peptide C-XXXXXXX-C (not 
> ciclic)  but
> i dont want CYSH in mi gro file(i want it deprotonated and in the rtp 
> files i found CYS1
> and CYS2). i probed pdb2gmx -ss and pdb2gmx -ss -inter and does not work 
> always pdb2gmx
> put CYSH.

i have a topology for a deprotonated cys, made from some quantum
calculations a while ago.  it's best that you contact me off-list.
it will require some searching through my archives...

Marc Lensink              http://www.biochem.oulu.fi/~lensink/
SCMBB, Université Libre de Bruxelles   lensink at scmbb.ulb.ac.be
Boulevard du Triomphe - CP 263, B-1050 Brussels, Belgium
tel: +32 2 650 5411  secr: +32 2 650 2013  fax: +32 2 650 5425

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