[phenixbb] Twinning in phenix.autobuild?

[Peter Zwart]

An example of mytwinrefinement.eff looks like this:

refinement.twinning {
  twin_law = "-h-k,k,-l"
  detwin {
    mode = algebraic proportional *auto
    map_types {
      twofofc = *two_m_dtfo_d_fc two_dtfo_fc
      fofc = *m_dtfo_d_fc gradient m_gradient
      aniso_correct = False
    }
  }
}

I think it would make sense to (re)build in the maps from phenix.refine 
rather than using density modified maps, if the model is complete enough 
that is.
Tom, do you have some comments on this?

Greetings

Peter





Tom Terwilliger wrote:
> Hi Francis,
>
> Unfortunately we have not yet incorporated twin refinement directly 
> into autobuild.  However you can specify this in a 
> "mytwinrefinement.eff" file that tells phenix.refine what to do, and 
> then you can read this in to autobuild with (command-line version):
>
> refine_eff_files_list=mytwinrefinement.eff
>
> (or from the GUI by filling in the blank under "Refinement parameters 
> files (optional)".
>
> All the best,
> Tom T
>
>
> At 11:16 AM 9/10/2007, Francis E Reyes wrote:
>   
>> Hello all
>>
>>
>> So I discovered from xtriage that my crystal is twinned.  I have a 
>> pretty decent model that xtriage says has an r/rfree of 30/30 to a 
>> resolution of 2.6. I wanted to try a phenix.autobuild at 2.8A.  I 
>> couldn't find a parameter flag for autobuild that turns on twinning.
>>
>> I already autobuilt this model once, and the xtriage log did find 
>> that the crystal was twinned, but twinning in refinement of the 
>> model during rebuilding wasn't turned on.
>>
>> Is there a way to tell autobuild to rebuild using twinning?
>>
>> Thanks
>>
>> FR
>>
>> ---------------------------------------------
>> Francis Reyes M.Sc.
>> 215 UCB
>> University of Colorado at Boulder
>>
>> gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D
>>
>> 8AE2 F2F4 90F7 9640 28BC  686F 78FD 6669 67BA 8D5D
>>
>>
>>
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>
>
>
>
> Thomas C. Terwilliger
> Mail Stop M888
> Los Alamos National Laboratory
> Los Alamos, NM 87545
>
> Tel:  505-667-0072                 email: terwilliger at LANL.gov
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