Hi Ed,
I didn't see any way to refine with no free set in phenix, even with
> least-squares target function,
xray_data.r_free_flags.ignore_r_free_flags=true
will make phenix.refine use all reflections. Obviously, reported
Rwork=Rfree in this case. This works for any available refinement target.
http://izmittravesti.net/krjzlq/iqtjldjnlehfwwkhsjgdfvffykakwgewsyos.yxuqxdnczvaqijmbzapucsfqftcgzwthutot
lacroix.ma...@rocketmail.com
Also it may have worked more as expected if I let it get a little farther away
from
the starting point before trying to return. If there is a circle of confusions
of points
in parameter space that give the same target function value (due to nearly
perfect compensation
of parameters in a small r
I didn't think about that. Yes, weights were being re-optimized each time.
On 01/04/2015 04:39 PM, Ian Tickle wrote:
Hi Ed
The R, Rfree and RMSDs will all depend to some extent on the Wa factor and this
may depend on the starting point, assuming of course that the program is
automatically adj
Hi Ed
The R, Rfree and RMSDs will all depend to some extent on the Wa factor and
this may depend on the starting point, assuming of course that the program
is automatically adjusting the Wa factor according to some criterion (you
didn't say). The obvious way to check this would be to keep the Wa
On 11/25/2014 01:41 PM, Tim Gruene wrote:
Hi Ed,
it is an easy excercise to show that theory (according to "by
definition") and reality greatly diverge - refinement is too complex to
get back to exactly the same structure. Maybe because one often does not
reach convergence, no matter how many c
