[Xplor-nih] Reg: Incorporation of disulfide bridge in anneal.py script

[Charles at Schwieters.org]

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Hello--

> 
> I have got noe assignments for a peptide, which is amidated at 
> c-terminal and has a disulfide bridge. Can anyone please suggest me how 
> to incorporate these two parameters in anneal.py script.
> 

add the following arguments to the seqToPSF function call:

  amidate_cterm=True,disulfide_bridges=[42,84]

where 42 and 84 are replaced by the residue ids of the residues involved
in the disulfide bridge. In this usage, you will also need to separately
add the disulfide bridge as a distance restraint.

best regards--
Charles
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