[phenixbb] where are the optimized wxc_scale and wxu_scale when optimize_wxc_scale and optimize_wxu_scale = True?
PAfonine at lbl.gov
Fri Aug 7 12:26:49 PDT 2009
currently these values are not preserved - they are re-determined at
The reason for this is that they can be very different from run to run,
however I think I will make it possible to preserve them in the .def
file - it's on my list now, so will be available in the future.
The fact that the values that you picked up from "scale" did not work
may well reflect what I said above: the values may change (sometimes)
significantly between the macro-cycles.
On 8/7/09 8:56 AM, Francis E Reyes wrote:
> Hi all
> I went through the time to optimize_wxc and optimize_wxu to help pull
> out some density for ligands (i.e. all sequence assigned residues are
> built). However, it would be nice if the resulting .def was updated
> with the optimized wxc and wxu. Where are those values? I didn't think
> for wxc it was scale=XX in the following lines..
> r_work= 0.2167 r_free= 0.2525 bonds= 0.003 angles= 0.70
> scale= 7.00
> r_work= 0.2097 r_free= 0.2502 bonds= 0.004 angles= 0.96
> scale= 8.00
> ... etc
> Refining with the scale= value that phenix ultimately chose didn't
> work form me (resulted in awful geometry and high r/rfree).
> Francis Reyes M.Sc.
> 215 UCB
> University of Colorado at Boulder
> gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D
> 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D
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