[phenixbb] Refinement with partial model - question
sacha at igbmc.fr
Thu Apr 1 08:40:21 PDT 2010
Hi, Pavel and Peter,
>>Alternatively, is there a program that will build dummy atoms (zero
>>occupancy) automatically in a map in all peaks above a certain sigma
>>(i.e. atoms just for mask calculation).
>I'm not aware of such program although it's a couple of hours to write
>one. I would probably even write it if I ever see a clear need for it or
>evidence for its usefulness. So far I don't understand why you really need it?
I think Peter touches the point that we discussed previously, and this is
one more reason to think about it in practical terms : it would be nice if
phenix has an alternative option NOT to build a mask from the model but to
read it outside. For example, it may be an EM envelope, or a mask built by
any automated procedure.
An intermediate option is that indeed phenix gives a procedure to
fill an external mask by dummy atoms with occ=0 and then you add them to
you "regular" model and build the mask by your usual procedure. Would it be
easier and faster ?
I understand that any solution requires your personal time (as
usually, your initial time estimations multiplied by 10 :-)
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