[phenixbb] R free set in twinned dataset
PAfonine at lbl.gov
Mon Oct 8 14:10:28 PDT 2007
> Any suggestions to remove the old R-free memories? I normally use a
> simulated annealing at 5000 K. Don't know if there is any faster way
> to do it.
I saw cases where even simulated annealing didn't help; but this is
relatively rare. You can do shake coordinates and B-factors and do
refinement as many macro-cycles as necessary (eg., until the gap
Rfree-Rwork does not grow anymore):
phenix.refine model.pdb data.mtz modify_start_model.sites.shake=1.0
Instead of modify_start_model.adp.randomize=true you can use
The values in modify_start_model.sites.shake=1.0 is something to play
with, but something like 1.0 ... 1.5 is ok in most of cases.
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