Dear Simon
2009/8/13 Simon Kolstoe
Dear Pavel et al.
Is there any way of defining a residue for rigid body refinement if a couple of the atoms are sitting on a symmetry axis? i.e. can I define the rigid body to be chain L but not the atoms that are giving the problems? I keep on getting the error:
================== Extract refinement strategy and selections =================
Some atoms selected for rigid body refinement are in special positions (listed below). Please remove these atoms from the rigid body selection and run refinement again.
"ATOM 4 C4 A12 L 2 .*. C "
Sorry: Atoms at special positions are within rigid groups.
I think you can define this with the refine.sites.rigid_body scope. eg: phenix.refine data.mtz model.pdb strategy=rigid_body refine.sites.rigid_body="chain L and not resid 12" What I do not know, however is if this will accomplish what you want. Best regards, Folmer Fredslund
Thanks,
Simon
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