[phenixbb] Weight optimization

Jianghai Zhu jzhu at idi.harvard.edu
Wed May 26 05:56:45 PDT 2010


Yes, these limits fixed the problem.  But the default values should be 0.02 and 2, respectively, I believe.  

-- Jianghai




On May 25, 2010, at 6:45 PM, Pavel Afonine wrote:

> Hi Jianghai,
> 
> try adjusting these values to match your expectations:
> 
> target_weights {
>   bonds_rmsd_max = 0.05
>   angles_rmsd_max = 3.5
> }
> 
> I've never really played with this, but this is done exactly to address your question. That weight will be selected that minimizes the Rfree and obeys the above limits. I'm not sure what happens if you already start with the values that are higher than these limits.
> 
> Please let me know if you have any problems with this.
> 
> Pavel.
> 
> 
> On 5/25/10 9:08 AM, Jianghai Zhu wrote:
>> Hi,
>> 
>> I am using the optimize_wxc=true and optimize_wxu=true in my last refinement.  The R and Rfree went down but the RMSDs were way too large. I wonder if phenix.refine still targets the geometry when it optimizes the R and Rfree.  Here are the results from almost two identical runs except the weight optimization.
>> 
>> 1) optimize_wxc = False  optimize_wxu = False wxc_scale=0.08 wxu_scale=1.66
>> 
>> results: R=0.2294 R-free=0.2709 angl=1.087 bond=0.006
>> 
>> 2) optimize_wxc = True  optimize_wxu = True wxc_scale=0.08 wxu_scale=1.66
>> 
>> results: R=0.2141 R-free=0.2628 angl=2.894 bond=0.033
>> 
>> I am using the dev-412 version.  Thanks.
>> 
>> -- Jianghai
>> 
>> 
>> 
>> 
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