Hi Alex, the optimal weights are not preserved for subsequent runs automatically because they may vary a lot even between macro-cycles. If you want to reuse them, specify them manually (and turn off weights optimization) using fix_wxc and fix_wxu. More details here: http://www.phenix-online.org/newsletter/CCN_2011_07.pdf see "Improved target weight ..." article. Pavel On 10/19/12 2:04 AM, Alex Theodossis wrote:
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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