[phenixbb] sum(occ)<1?

Pavel Afonine pafonine at lbl.gov
Sat Jul 17 14:37:58 PDT 2010

  After thinking on this some more (thanks jetlag), I believe I have a 
(relatively clean) solution in mind. It will take me 3-5 days to 
implement, so I will do it once I have those spare 3-5 days. The upper 
limit for the sum of occupancies of present conformers will be 
determined automatically and it will set individually (per involved 
residue group - ensemble of conformers) as constraint target for the 
sum. Thanks Ed for stimulating discussion -:) I'm sure once it's 
available this will raise another waive of questions like "why the sum 
of occupancies of my alternative conformers is not 1?" .


On 7/16/10 10:28 AM, Nathaniel Echols wrote:
> On Fri, Jul 16, 2010 at 10:15 AM, Ed Pozharski <epozh001 at umaryland.edu 
> <mailto:epozh001 at umaryland.edu>> wrote:
>     But nothing will prevent the sum of the two occupancies to exceed 1,
>     right?  But this may work in some cases.
> Good point - the additive effect of the conformers probably wouldn't 
> be considered, so both would be refined to something like the total 
> occupancy.
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