Hi Joe, 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 main.random_seed=random_seed output.prefix=str(random_seed) 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. Pavel. 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?
Thanks!
Joe
P.S. Similar procedure as described in the PNAS paper: "Multistart simulated annealing refinement of the crystal structure of the 70S ribosome"