Re: [phenixbb] R free set in twinned dataset

I saw cases where even simulated annealing didn't help; but this is relatively rare. You can do shake coordinates and B-factors and do refinement as many macro-cycles as necessary (eg., until the gap Rfree-Rwork does not grow anymore):

phenix.refine model.pdb data.mtz modify_start_model.sites.shake=1.0 modify_start_model.adp.randomize=true

Instead of modify_start_model.adp.randomize=true you can use modify_start_model.adp.set_b_iso=25.0

The values in modify_start_model.sites.shake=1.0 is something to play with, but something like 1.0 ... 1.5 is ok in most of cases.

Is this coordiantes and B-factors shaking as effective as SA? I believe it should be much faster.