[gmx-users] Arbitrary S-S bonds

Cesar Araujo cesar.araujo at oulu.fi
Tue Jul 25 19:59:14 CEST 2006


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?

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