[gmx-users] Arbitrary S-S bonds

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Tue Jul 25 13:42:36 CEST 2006

> Hi,
> Can anybody tell me how can I generate arbitrary S-S bonds with gromacs? The problem is that I have a protein and I want to specify some S-S bond between two cysteine residues but they are not an options given by pdb2gmx -ss. Should I touch topology file by hand? Why pdb2gmx do not recognizes automatically SSBOND records in pdb files?
> Regards,
> César.-
this is probably due to the bug in pdb2gmx. Sometime ago David fixed this 
bug. Please search the list for more details.


More information about the gromacs.org_gmx-users mailing list