[phenixbb] Restraints file for a new amino acid residue

[Nathaniel Echols]

On Fri, Aug 13, 2010 at 10:02 AM, Nigel Moriarty <nwmoriarty at lbl.gov> wrote:

> To get a restraints file, if you have the non-standard amino acid in
> the model PDB, you can do several different things depending on you
> needs.  Using eLBOW directly
>
> phenix.elbow --residue NSA model.pdb
> phenix.elbow --do-all model.pdb
>

FYI, in the GUI, this is equivalent to running eLBOW with these parameters:

Chemical file input: model.pdb
Residue selection in PDB file: NSA

I am working on documentation today, so I will try to add something about
generating restraints in the GUI.

You can also get a similar results from ReadySet!
> phenix.ready_set model.pdb
>

. . . which can be automatically run from the toolbar button in
phenix.refine, and will automatically add the resulting CIF file to the
input list when finished.

-Nat
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