On Fri, Aug 13, 2010 at 10:02 AM, Nigel Moriarty <span dir="ltr"><<a href="mailto:nwmoriarty@lbl.gov">nwmoriarty@lbl.gov</a>></span> wrote:<br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
To get a restraints file, if you have the non-standard amino acid in<br>
the model PDB, you can do several different things depending on you<br>
needs. Using eLBOW directly<br>
<br>
phenix.elbow --residue NSA model.pdb<br>phenix.elbow --do-all model.pdb<br></blockquote><div><br></div><div>FYI, in the GUI, this is equivalent to running eLBOW with these parameters:</div><div><br></div><div>Chemical file input: model.pdb</div>
<div>Residue selection in PDB file: NSA</div><div><br></div><div>I am working on documentation today, so I will try to add something about generating restraints in the GUI.</div><div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
You can also get a similar results from ReadySet!<br>
phenix.ready_set model.pdb<br></blockquote><div><br></div><div>. . . 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.</div>
<div><br></div><div>-Nat</div></div>