[phenixbb] xyz and adp weight optimisation
Alex Theodossis
alex.theodossis at monash.edu
Fri Oct 19 02:04:10 PDT 2012
Dear bb,
I have made use of the target weight optimisation feature with great
results.
The question is, having optimised these weighting terms, how can I use the
optimised values in subsequent runs without having to keep the optimisation
option switched on?
In the last round of refinement I get:
Best XYZ weight: 9.000
Best ADP weight: 0.695
But the output .eff file does not seem to have saved these values for use
in subsequent refinements:
target_weights {
optimize_xyz_weight = True
optimize_adp_weight = True
wxc_scale = 0.5
wxu_scale = 1
wc = 1
wu = 1
fix_wxc = None
fix_wxu = None
Is it appropriate to enter the optimised values in the fix_wxc and fix_wxu
fields?
Thanks in advance
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