[gmx-users] use of CYS2 residue

[Erik Lindahl]

Valentin Gogonea wrote:

> Hi fellows:
>
> I am trying to select CYS2 residue type from ffgmx.rtp. How shoud I 
> modify the following pdb line for that? I tried few variations but it 
> didn't work. The reading format seems to be strict.
>
> ATOM    934  N   CYS A 200      10.282  56.662  22.952  1.00 
> 36.46           N


The CYS2 residue is used for -S-S- bonds, and it should be selected 
automatically by grompp when two Cysteins are close enough to form a 
brigde. (There is an option to prevent the automatic, though - you might 
have to use that if you want to select it manually).

Cheers,

Erik