Also, don't forget to add ncs.find_automatically=false I have run many runs with NCS defined with proper syntax, just to be overwritten by NCS derived automatically by phenix, until I realized what was happening. I have always thought that if I define the NCS restraints, phenix should follow it, not try to "improve" upon it. What is the reason for this default behavior? Engin On 5/18/09 3:14 PM, Ralf W. Grosse-Kunstleve wrote:
Could you try this?
refinement.ncs.restraint_group { reference = chain I and not (resid 18 or resid 61 or resid 63 or resid 64 or resid 82)" selection = chain J and not (resid 18 or resid 61 or resid 63 or resid 64 or resid 82)" }
Or slightly more compact:
refinement.ncs.restraint_group { free_residues = (resid 18 or resid 61 or resid 63 or resid 64 or resid 82) reference = chain I and not $free_residues selection = chain J and not $free_residues }
BTW: You can use the command
phenix.pdb_atom_selection
to try out atom selections (to check if the syntax is correct and to see the list of selected atoms).
In recent versions of the phenix.refine GUI, you can check the atom selections visually.
Ralf _______________________________________________ phenixbb mailing list [email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb