[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20100903/beacc569/attachment-0003.htm>


More information about the phenixbb mailing list