[phenixbb] omit map with twinning?

Pavel Afonine PAfonine at lbl.gov
Thu Feb 18 11:29:57 PST 2010

Hi Francis,

you can compute SA omit map in phenix.refine right now, regardless 
whether you have twinning or not. I wrote how you can do it in previous 
email - just two trivial steps!


On 2/18/10 11:18 AM, Francis E Reyes wrote:
>> No, I was too impatient to wait for simulated annealing, but I 
>> started it up when I got here this morning - you're right, it's much 
>> much worse than the non-SA map, and much worse than anything I've 
>> seen from the same procedure run on a non-twinned structure.
>> http://cci.lbl.gov/~nat/img/phenix/omit_detwinned_sa.png
> Ah! I was losing sleep thinking I was the only one who had this issue.
> Xtal refinement is dominated by three programs (correct me if I'm 
> wrong). Refmac, phenix.refine, and cns. simulated annealing is handled 
> by phenix.refine and cns, but twinning is handled (decently) by refmac 
> and phenix.refine.  Given this, phenix.refine seems to be the only 
> solution when you have twinning and want to calculate an sa-omit 
> (unless you decide to "grow a better crystal"). Therefore, fixing this 
> for phenix would be much needed!
> FR
> ---------------------------------------------
> Francis Reyes M.Sc.
> 215 UCB
> University of Colorado at Boulder
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