[phenixbb] ls_wunit_k1

Jianghai Zhu jzhu at cbr.med.harvard.edu
Mon Mar 26 05:13:43 PDT 2007

The version is 2007_03_13_2155.

Jianghai Zhu, Ph.D
CBR Institute for Biomedical Research
Department of Pathology
Harvard Medical School
200 Longwood Ave., Boston, MA 02115
Ph: 617-278-3211
Fx: 618-278-3232

On Mar 26, 2007, at 12:41 AM, Ralf W. Grosse-Kunstleve wrote:

>> All right.  The target for my TLS is also LS.  Is that intentional  
>> too?
> Pavel, who wrote the TLS code, is current offline.
> I don't know if Pavel ran systematic tests to determine the default
> target for TLS.
> A couple of months ago I ran systematic tests exercising rigid body
> refinement using both the LS and ML targets. Overall it turned out  
> that
> ML is slightly better than LS. For an individual structure and a
> particular starting point it can be the other way around, but averaged
> over about 70 structures with 100 random starting points each ML
> generally outperforms LS. We should have updated the default
> accordingly, but it fell through the cracks.
> If you have the time to try out both ML and LS in the refinement of
> your structure, we'd be interested to know the results.
> Ralf
> P.S.: What's the version of phenix.refine you are using? -- I'm still
> puzzled why you didn't get the "automatic adjustment" messages.
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