On May 20, 2009, at 10:00 AM, Nathaniel Echols wrote:
I am new to phenix. I am tring to refine the occupancies using the phenix.refine gui. In the refinement settings- refinement strategy : occupancies , when I define the groups for individual atoms as chain A and resseq 1:200 (for protein atoms) and a ligand group in constrained as chain B and resseq 1:10 and chain C and resseq 1:10, the refinement fails with several errors. The refinement runs fine when I do not touch the "occupancies" panel on the gui.
Actually, right now the GUI doesn't handle all of the options for occupancy groups - they were too complicated to generate the interface automatically. I'll see if I can fix this.
Okay, now it works - should be present in version 1.4-72 or later (as early as tomorrow morning, if none of the other modules cause problems). There are two separate menu items in Settings-->Atom selections, one for individual selections, one for constrained groups. ------------------- Nathaniel Echols Lawrence Berkeley Lab 510-486-5136 [email protected]