[phenixbb] geometry weight help

Nathaniel Echols nechols at lbl.gov
Mon Jun 25 13:28:09 PDT 2012

On Mon, Jun 25, 2012 at 1:18 PM, 周文昌 <wenchangyu2006 at gmail.com> wrote:
> 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.


More information about the phenixbb mailing list