[phenixbb] Torsion angels refinement question
Pavel Afonine
PAfonine at lbl.gov
Sat Apr 3 19:32:06 PDT 2010
Hi Peter,
when using torsion angle parameterization you need to use simulated
annealing based refinement. Gradient-driven minimization (without using
second derivatives) will not perform well.
To enable it in your refinement:
phenix.refine model.pdb data.mtz simulated_annealing_torsion=true
I would recommend running a SA refinement in Cartesian space too - just
for comparison:
phenix.refine model.pdb data.mtz simulated_annealing=true
Please let me know if you have any questions or would like to discuss
this subject some more.
Pavel.
> I try to refine a big complex at low resolution. I am a little
> confused about the syntax of using torsion angels gradient-driven
> refinement. Is it now the default for individual sites refinement
> instead of cartesian ? If not, should I add :
> sites.Torsion_angles=all for example ? Could you shed some light on this,
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