[phenixbb] phenix - can phenix perform simulated annealing w/o data?

[Nigel W. Moriarty]

Sue

phenix.pdbtools --geometry-regularization

does what you want.

Nigel

On 4/18/2008 1:42 PM, Sue Roberts wrote:
> Hello
>
> I'm trying to minimize a (hypothetical) protein ligand complex where  
> the ligand is very large. I can build a dictionary from the smiles  
> description using elbow.builder (I love this capability!)).  Can  
> phenix  perform minimization (or preferably simulated annealing)  
> without real data? How? (This sort of thing could be done using  
> xplor).  (I have looked at the phenix documentation  but didn't find  
> the answer.  I'm pretty sure the answer is in the documentation  
> somewhere and I'm just not seeing it.)
>
> Thanks,
>
> Sue
>
> Dr. Sue A. Roberts
> Biochemistry & Biophysics
> University of Arizona
> 520 621 8171
> suer at email.arizona.edu
>
>
>
>
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>   

-- 
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709
Fax   : 510-486-5909
Email : NWMoriarty at LBL.gov
Web   : CCI.LBL.gov