[gmx-users] Arbitrary S-S bonds
Nguyen Hoang Phuong
phuong at theochem.uni-frankfurt.de
Tue Jul 25 13:42:36 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?
this is probably due to the bug in pdb2gmx. Sometime ago David fixed this
bug. Please search the list for more details.
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