[phenixbb] ? about optimize weights

Pavel Afonine PAfonine at lbl.gov
Wed Oct 15 09:56:30 PDT 2008


Hi Gerwald,

> I just started using phenix.refine and it's working quite well so far. I 
> ran the optimize weight strategy at the end of a test refinement and it 
> lowered the Rfree as intended. Unfortunately, when I ran the next refine 
> job based on the output .def file, it seems that the 'best weights' 
> found in the previous run were not conserved as the geometry and R 
> factors got a lot worse.
>   

The "best weights" are good per macro-cycle. That is what is the "best 
weight" for macro-cycle #1 is not necessarily the best one for 
macro-cycle #2, etc. This is why they are not preserved for next runs.

> Where can I find the weights determined by the optimize run and how can 
> I fix those for further refinement?
>   

If you run phenix.refine with "optimize_wxc=true", then you will see 
something like this:

================================ xyz refinement 
===============================

Start r_work= 0.2359 r_free= 0.2576 bonds= 0.004 angles=  1.08
      r_work= 0.2304 r_free= 0.2504 bonds= 0.003 angles=  1.14 scale=  1.00
      r_work= 0.2286 r_free= 0.2476 bonds= 0.003 angles=  1.22 scale=  1.40
      r_work= 0.2279 r_free= 0.2465 bonds= 0.004 angles=  1.26 scale=  1.80
      r_work= 0.2271 r_free= 0.2454 bonds= 0.004 angles=  1.32 scale=  2.20
      r_work= 0.2266 r_free= 0.2447 bonds= 0.005 angles=  1.35 scale=  2.60
      r_work= 0.2262 r_free= 0.2442 bonds= 0.005 angles=  1.39 scale=  3.00
      r_work= 0.2258 r_free= 0.2436 bonds= 0.005 angles=  1.41 scale=  3.40
      r_work= 0.2256 r_free= 0.2433 bonds= 0.006 angles=  1.44 scale=  3.80
      r_work= 0.2253 r_free= 0.2429 bonds= 0.006 angles=  1.47 scale=  4.20
      r_work= 0.2251 r_free= 0.2426 bonds= 0.006 angles=  1.49 scale=  4.60
      r_work= 0.2249 r_free= 0.2425 bonds= 0.007 angles=  1.51 scale=  5.00
      r_work= 0.2245 r_free= 0.2417 bonds= 0.008 angles=  1.56 scale=  6.00
      r_work= 0.2242 r_free= 0.2420 bonds= 0.008 angles=  1.60 scale=  7.00
      r_work= 0.2238 r_free= 0.2408 bonds= 0.009 angles=  1.63 scale=  8.00
      r_work= 0.2236 r_free= 0.2413 bonds= 0.010 angles=  1.68 scale=  9.00
      r_work= 0.2234 r_free= 0.2409 bonds= 0.010 angles=  1.71 scale= 10.00
      r_work= 0.2314 r_free= 0.2516 bonds= 0.003 angles=  1.11 scale=  0.85
      r_work= 0.2331 r_free= 0.2538 bonds= 0.003 angles=  1.05 scale=  0.70
      r_work= 0.2362 r_free= 0.2566 bonds= 0.003 angles=  0.98 scale=  0.55
Final r_work= 0.2238 r_free= 0.2408 bonds= 0.009 angles=  1.63

In this particular case, the best result is:

r_work= 0.2238 r_free= 0.2408 bonds= 0.009 angles=  1.63 scale=  8.00

meaning that if you want to fix it then "wxc_scale=8" keyword in your 
subsequent phenix.refine run (I should replace "scale" with "wxc_scale" 
to make it more obvious).

Pavel.

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