On Fri, Sep 3, 2010 at 8:23 AM, Lionel Costenaro
occupancies { constrained_group { selection = "(chain A or chain B) and (resseq 105 or resseq 110:112 or resseq 140:143) and altid A"
After refinement, all alt_A selected residues do have the same occupancy, but not the same occupancies for alt_B and the sum for one residue (occu alt_A +occu alt_B) is not 1. Adding a second group with the same selection but "altid B", constrains also the alt_B occupancies but the sum is still not 1.
Do you mean you added a second "constrained_group" block? This is incorrect - you should use multiple selections instead: occupancies { constrained_group { selection = "(chain A or chain B) and (resseq 105 or resseq 110:112 or resseq 140:143) and altid A" selection = "(chain A or chain B) and (resseq 105 or resseq 110:112 or resseq 140:143) and altid B" } } I think that will force the sum of occupancies to be 1. -Nat