On Mon, Jun 25, 2012 at 1:18 PM, 周文昌
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.
I don't know the explanation for what you're seeing (this is Pavel's territory), but I do have a more general piece of advice: don't waste time trying to set the weights manually. Just use the automatic weight optimization (i.e. optimize_xyz_weight=True), using as many processor cores as you can spare (nproc=X), and leave the computer for a few hours. The only time this doesn't work, in my experience, is when R-work and R-free are nearly the same (or R-free < R-work), because the optimization will be skipped in these circumstances. -Nat