Hi John, here is what I would do (I hope Nigel suggests a better approach): option 1: create a PDB file with this construct using Coot, and make sure the geometry is approximately correct. Then try phenix.ready_set cluster.pdb to obtain a CIF file defining ideal geometry. Make sure the CIF files defines the geometry the way you expect it (inspect it visually or using REEL). option 2: threat these atoms as a bunch of independent atoms and use phenix.refine to define restraints: http://phenix-online.org/documentation/refinement.htm#anch84 (in addition to what's listed in the link above - custom restraints for bonds and angles, you can also define the planarity restraints). Pavel. On 11/1/10 12:36 PM, John Rose wrote:
Hi,
I have a Cd(2)Cl(4)O(6) cluster in my structure and would like to set-up constraint files for it PHENIX. Any help here would be appreciated.
O Cl Cl Cl O . . . . . . . . . . . . . . . . . O . . . Cd Cd . . . O . . . . . . . . . . . O Cl O
Thanks,
John