[phenixbb] Weight optimization

[Jianghai Zhu]

Hi,

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.

-- Jianghai