[phenixbb] xyz and adp weight optimisation

19 Oct 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

[phenixbb] xyz and adp weight optimisation

Alex Theodossis