[phenixbb] Weight optimization
jzhu at idi.harvard.edu
Tue May 25 09:08:20 PDT 2010
I am using the optimize_wxc=true and optimize_wxu=true in my last refinement. The R and Rfree went down but the RMSDs were way too large. I wonder if phenix.refine still targets the geometry when it optimizes the R and Rfree. Here are the results from almost two identical runs except the weight optimization.
1) optimize_wxc = False optimize_wxu = False wxc_scale=0.08 wxu_scale=1.66
results: R=0.2294 R-free=0.2709 angl=1.087 bond=0.006
2) optimize_wxc = True optimize_wxu = True wxc_scale=0.08 wxu_scale=1.66
results: R=0.2141 R-free=0.2628 angl=2.894 bond=0.033
I am using the dev-412 version. Thanks.
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