AMBER Archive (2006)

Subject: Re: AMBER:

From: David A. Case (case_at_scripps.edu)
Date: Tue Nov 28 2006 - 09:53:48 CST

On Tue, Nov 28, 2006, uccadco_at_ucl.ac.uk wrote:
>
> > bond oxy.1.SG oxy.6.SG
> Could not find bond parameter for: SH - SH

For cysteines involved in disulfide bonds, you need to change the residue name
from CYS to CYX in your pdb file. Otherwise, LEaP adds a hydrogen to the CYS
residue, and the atom types of the sulfurs are incorrect.

...good luck...dac
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