<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div><span style="font-family: tahoma,new york,times,serif;">Thanks a lot.<span style="font-family: arial,helvetica,sans-serif;"> I did download the new -dev249 and did cartesian SA, R goes down to 37 but R-free (50) did not. </span></span><br>Any suggestions?<br><br><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: arial,helvetica,sans-serif; font-size: 13px;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Ralf W. Grosse-Kunstleve <rwgk@cci.lbl.gov><br><b><span style="font-weight: bold;">To:</span></b> phenixbb@phenix-online.org<br><b><span style="font-weight: bold;">Sent:</span></b> Tue, December 8, 2009 3:34:09 PM<br><b><span style="font-weight: bold;">Subject:</span></b>
Re: [phenixbb] refinement<br></font><br>
> I do have very low resolution data (around 4 ang), what are<br>> the efficient way of doing refinement, either rigid body alone or<br>> rigidbody and tls or individual with group_adp. I did both, but not<br>> much significant changes in Rfree stays around 48/50%.<br><br>You could also try Cartesian or torsion-angle simulated annealing.<br>I'd try both. In my experience Cartesian SA often works better even<br>at low resolution.<br>If you get errors running torsion-angle annealing, please try<br>the latest nightly build (dev-249) since I've fixed several<br>problems since the 1.5-2 release.<br><br>> Also I do have other questions<br>> <br>> 1. While doing rigid body refinement, phenix complaint about the<br>> special position and could not perform rigid body refinement,<br>> whereas individual site refinement is working fine. I do have to<br>> delete the atom in special position for rigid body
refinement?<br><br>You could use<br> sites.rigid_body = ...<br>to select the bodies you want to refine. The rest (including your<br>atom on the special position) will not move.<br><br>Ralf<br>_______________________________________________<br>phenixbb mailing list<br><a ymailto="mailto:phenixbb@phenix-online.org" href="mailto:phenixbb@phenix-online.org">phenixbb@phenix-online.org</a><br><span><a target="_blank" href="http://phenix-online.org/mailman/listinfo/phenixbb">http://phenix-online.org/mailman/listinfo/phenixbb</a></span><br></div></div>
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