[phenixbb] loosening constraints on water addition

Crystal VanderZanden Crystal.Vanderzanden at colostate.edu
Thu Dec 15 09:11:30 PST 2011

I'm trying to adjust the parameters on the water picking to allow for
more waters to be found.  I tried creating a solvent.params file with
the code below, then I increased and decreased the primary map cutoff.
 When I ran the water picking command with the solvent.params file, it
actually decreased the number of waters found, both at the high and
low primary map cutoff.  Does anyone know what I can do to relax the
water finding criteria so more waters will be found?


refinement {
 ordered_solvent {
   low_resolution = 2.8
   b_iso_min = 1.0
   b_iso_max = 50.0
   b_iso = 25.0
   primary_map_type = mFobs-DFmodel
   primary_map_cutoff = 3.0
     cc_map_2_type = 2mFobs-DFmodel
 peak_search {
   map_next_to_model {
     min_model_peak_dist = 1.8
     max_model_peak_dist = 6.0
     min_peak_peak_dist = 1.8

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