[phenixbb] where are the optimized wxc_scale and wxu_scale when optimize_wxc_scale and optimize_wxu_scale = True?

[Pavel Afonine]

HI Francis,

currently these values are not preserved - they are re-determined at 
each macro-cycle.

The reason for this is that they can be very different from run to run, 
however I think I will make it possible to preserve them in the .def 
file - it's on my list now, so will be available in the future.

The fact that the values that you picked up from "scale" did not work 
may well reflect what I said above: the values may change (sometimes) 
significantly between the macro-cycles.

Pavel.


On 8/7/09 8:56 AM, Francis E Reyes wrote:
> Hi all
>
> I went through the time to optimize_wxc and optimize_wxu to help pull  
> out some density for ligands (i.e. all sequence assigned residues are  
> built). However, it would be nice if the resulting .def was updated  
> with the optimized wxc and wxu. Where are those values? I didn't think  
> for wxc it was scale=XX in the following lines..
>
>
>        r_work= 0.2167 r_free= 0.2525 bonds= 0.003 angles=  0.70  
> scale=  7.00
>        r_work= 0.2097 r_free= 0.2502 bonds= 0.004 angles=  0.96  
> scale=  8.00
>        ... etc
>
> Refining with the scale= value that phenix ultimately chose didn't  
> work form me (resulted in awful geometry and high r/rfree).
>
>
> Thanks
>
> FR
>
>
> ---------------------------------------------
> Francis Reyes M.Sc.
> 215 UCB
> University of Colorado at Boulder
>
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