Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Sun Mar 25 21:41:39 PDT 2007
> 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.
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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