Dear all,
Last week, I played a little bit with geometry weight in phenix refinement.
When I check the log file, what I found is that if I use wxc_scale and
fix_wxc in my refinement, actually phenix will ignore the wxc_scale, while
if I only use wxc_scale, phenix will follow the value specified in the
command line, but the wxc value will change from one macro cycle to another
cycle.
Below shows one of my examples in which the wxc_scale values are ignored
when I use wxc_scale and fix_wxc at the same time. Anyone has similar
problems? Thanks for all your considerations.
##################
Command line arguments: "../new-unique.mtz" "../3tx8.pdb"
"fix_rotamers=true" "strategy=individual_adp+individual_sites"
"wxc_scale=0.01" "refinement.input.xray_data.labels=FP,SIGFP" "fix_wxc=10"
"--overwrite"
refinement.target_weights.wxc_scale = 0.01
refinement.target_weights.fix_wxc = 10
wxc_scale = 0.01
fix_wxc = 10
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc |
| wxc = 10.000000 wxc_scale = 1.000 wc = 1.000 |
...
##################
Wenchang
