[phenixbb] optimize_wxc and wxu

26 Jan 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

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Scott Classen, Ph.D.
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