[phenixbb] refinement
Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Tue Dec 8 18:09:53 PST 2009
> What command should I use to do Cartesian or torsion-angle simulated
> annealing?
main.simulated_annealing=True
will run Cartesian SA and
main.simulated_annealing_torsion=True
will torsion-angle SA. (You can set these in the .def/.eff file
or add them to the command line.)
You'll probably also want
sites.individual="chain A" sites.torsion_angles="chain A"
or similar.
> simulated_annealing {
> start_temperature = 5000
> ...
> }
These are the parameters for Cartesian SA.
The torsion-angle SA parameters are in the
tardy {
mode = every_macro_cycle *second_and_before_last once first first_half
...
}
scope.
Sorry it is a bit weird. It is for backward compatibility (for the 1.5-2
release). We are planning to revamp the parameters so it is more
obvious how it works.
Ralf
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