Hi
what I normally do is to edit the file specbond.dat with the proper distance and put it in the
working dir.
I hope that this helps,
Regards
andrea
Cesar Araujo wrote:
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.-
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--
-------------------------------
Andrea Spitaleri
Dulbecco Telethon Institute
c/o DIBIT Scientific Institute
Biomolecular NMR, 1B4
Via Olgettina 58
20132 Milano (Italy)
http://biomolecularnmr.ihsr.dom/
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