[phenixbb] Restraints file for a new amino acid residue
nechols at lbl.gov
Fri Aug 13 10:12:20 PDT 2010
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.
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