[phenixbb] coordination of metal ions

Petrus H Zwart PHZwart at lbl.gov
Thu Mar 29 09:20:36 PDT 2007

I guess you can define a custom angle by introducing added distance restraint.

----- Original Message -----
From: Jesper Lykkegaard Karlsen <jelka at bioxray.dk>
Date: Thursday, March 29, 2007 7:25 am
Subject: [phenixbb] coordination of metal ions
To: PHENIX user mailing list <phenixbb at phenix-online.org>

> Dear Phenix-devels
> Is it possible set up geometric restrains for metal ions bound to 
> protein in phenix.refine?
> elbow.builder seems only to work on separate molecules and not on 
> metal 
> ions with its coordinating sidechains.
> I found the feature to introduce custom bond distance between two 
> atoms, 
> but what about custom angles?
> And by the way will this these custom setting ignore Van Der Waals 
> radii? or is there a way to set these for special atoms?
> Thanks!
> Jesper
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