[gmx-users] use of CYS2 residue
lindahl at stanford.edu
Fri Jun 7 01:10:15 CEST 2002
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).
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