[phenixbb] Multistart simulated annealing refinement
pafonine at lbl.gov
Wed Dec 8 11:03:47 PST 2010
to do this you can simply compose a script in whatever language you
prefer, which prototype looks like this:
for random_seed in random_seeds:
phenix.refine model.pdb data.mtz main.simulated_annealing=true
where random_seeds is the array of random seeds, containing ~100 elements.
If you have multiple CPUs then you can obviously split it among them.
I'm not sure we have GUI for this and I guess this kind of task is best
run from the command line anyway.
On 12/8/10 10:47 AM, Joseph Noel wrote:
> Hi All,
> I'm sure this has already been addressed but is there a way through the PHENIX GUI to carry out multistart simulated annealing refinement either with different starting seeds (velocities) or temperatures automatically or does one have to start a fresh run each time?
> P.S. Similar procedure as described in the PNAS paper: "Multistart simulated annealing refinement
> of the crystal structure of the 70S ribosome"
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