Re: [phenixbb] constrained occupancy groups in phenix.refine

Hello Nat, Do you mean you added a second "constrained_group" block? Yes, and sun of occupancies is not 1.

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.

Yes, this works fine: occupancies for all alt_A are equal (same for alt_B) and sums are 1. Any suggestion to add the 20ich waters in this region to the above selection? Thanks, Lionel