[phenixbb] optimize_wxc and wxu
Scott Classen
sclassen at lbl.gov
Mon Jan 26 12:23:19 PST 2009
Hello phenixbb,
In general should one optimize wxc and wxu ONLY as a final polishing
step or can this be done earlier in the refinement and then the
optimized values used for subsequent rounds of refinement? If so which
values in the log file should be written into the .def file and where?
Here is a snippit from my def file after I optimized weights and
changed the optimize flags back to False:
target_weights {
mode = *automatic every_macro_cycle
wxc_scale = 0.5
wxu_scale = 1
wc = 1
wu = 1
fix_wxc = None
fix_wxu = None
optimize_wxc = False
bonds_rmsd_max = 0.05
angles_rmsd_max = 3.5
optimize_wxu = False
shake_sites = True
shake_adp = 10
regularize_ncycles = 50
verbose = 1
wnc_scale = 0.5
wnu_scale = 1
rmsd_cutoff_for_gradient_filtering = 3
}
Thanks,
Scott
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Scott Classen, Ph.D.
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