[phenixbb] constrained occupancy groups in phenix.refine
Lionel Costenaro
lcocri at ibmb.csic.es
Fri Sep 3 09:51:43 PDT 2010
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
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