[phenixbb] differences in refinement stats between phenix-dev-2219 and -1.9-1692

Pavel Afonine pafonine at lbl.gov
Sun Dec 6 07:12:31 PST 2015

Hi Ezequiel,

deviations are not unexpected in general but not that large as you 
report, so I wonder what's going on.. Could you please send me input 
data and model files, as well as any ligand files you used. If you 
customized some parameters, telling what were those would be helpful too.

Please send all files off-list to my email directly.


On 12/6/15 22:36, Ezequiel Noguera wrote:
> Hello, I'm working in a refinement that I started some time ago. I 
> noted that repeating the same refinement task using a newer version of 
> phenix, the refinement statistics Before and After refinement are 
> different from values of the old version (I used "restore job" from 
> the Job history to repeat the same task in the two versions installed 
> in the same PC). Any explanation? I'm worried about the rms deviation. 
> Thanks in advance.
> new version:
> R-work: start=0.1697, final=0.1761
> R-free: start=0.2011, final=0.2053
> Bonds: start=0.046, final=0.029
> Angles: start=1.321, final= 0.631
> old version:
> R-work: start=0.1651, final=0.1657
> R-free: start=0.2018, final=0.2009
> Bonds: start=0.013, final=0.013
> Angles: start=1.409, final= 1.411
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