[phenixbb] rigid body refinement problem
Jianghai Zhu
jzhu at idi.harvard.edu
Sat Jan 16 17:58:34 PST 2010
Hi,
I am using phenix.refine_dev_282 for a rigid body refinement. The output pdb file is exactly the same as the input model even though there are obviously some large movements. Here are some information from the log file.
Information about total rigid body shift of selected groups:
rotation (deg) translation (A)
xyz total xyz total
group 1: 0.051 -5.493 -1.073 5.60 0.55 -3.15 -1.35 3.47
group 2: 0.254 0.562 0.252 0.67 0.36 -3.99 0.87 4.10
group 3: 3.807 4.001 -2.262 5.92 -0.81 -3.17 1.06 3.44
group 4: 2.275 -4.215 1.909 5.12 -0.18 -2.95 -1.43 3.28
group 5: -1.902 -5.750 -3.206 6.81 -1.99 -4.44 0.27 4.88
group 6: -4.932 -3.939 -5.340 8.16 -0.18 -2.08 -0.25 2.11
group 7: -1.140 -0.769 -7.715 7.83 0.73 -2.91 0.04 3.00
group 8: 2.008 -1.858 -1.236 3.02 -1.10 -5.44 -0.82 5.61
But then the model didn't change at all.
stage Deviation of refined
model from start model
max min mean
0 : 0.000 0.000 0.000
1_bss: 0.000 0.000 0.000
1_rbr: 0.000 0.000 0.000
1_bss: 0.000 0.000 0.000
1_adp: 0.000 0.000 0.000
1_bss: 0.000 0.000 0.000
Is this a bug?
-- Jianghai
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