Hi Tommi,
> Apologies, i know this is not phenix bb but since i am here (and not
> subscr. there)
no need to apologize! You can just subscribe to it:
http://www.phenix-online.org/mailman/listinfo/phenixbb
> how to control rigid body ref positions in phenix.refine, i am trying
> to do very low res check
> (6 Å) with quite many molecules, and they start landing on each other
> while the MR solution from molrep
> has perfect packing ....isnt there a packing constraint somwhere
> saying atoms cant be on top of each
> other...????
Currently phenix.refine does not employ any geometry restraints and/or
constraints in rigid-body refinement. Adding it is in our to-do list.
Details about current implementation you can find here:
Afonine PV, Grosse-Kunstleve RW, Urzhumtsev A, Adams PD: Automatic
multiple-zone rigid-body refinement with a large convergence radius. J.
Appl. Cryst. 2009, 42:607-615.
Please let me know if you have any other questions.
Pavel.
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