Re: loss of disulfide bonds

From: Holger Gohlke <>
Date: Mon 14 Oct 2002 08:51:01 -0700


I think you have to add a bond explicitly between both "S". See the
"bond" command in the leap manual.

Best regards


> I am sure my query is a common one among newbies, and in such a case I
> apologize for the inconvenience. I am modelling a protein with several
> disulfide bonds. The original PDB has been generated by MODELLER, so I
> renammed CYS into CYX, and suppressed the inaccurate HG.
> Nevertheless, any manipulation with sander, like a minimization or an
> equilibration cause my disulfide bonds to disappear, and therefore each
> sulfur to move away.
> --
> Nicolas LE NOVÈRE
> Récepteurs et Cognition, Institut Pasteur, 75724 Paris cedex, FRANCE
> e-mail :
> tel : 33-(0)1-45-68-88-44 fax : 33-(0)1-45-68-88-36

Dr. Holger Gohlke
Dept. of Molecular Biology, TPC15
The Scripps Research Institute
10550 N. Torrey Pines Rd.
La Jolla CA 92037  USA
phone: +1-858-784-9788
fax:   +1-858-784-8896
Received on Mon Oct 14 2002 - 08:51:01 PDT
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