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nelse003 / exhaustive_search

Testing exhaustive search algorithms for crystallographic occupancy refinement and surrounding problems
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Vary the B factor of all selected atoms and not just the ligand? #33

Open nelse003 opened 6 years ago

nelse003 commented 6 years ago

Is code is varying the B factor of the surrounding atoms as well, then the minimisation of the |Fo-Fc| will be biased to select the B factor of the main chain rather than the occupancy minima for the ligand?

Or this is wanted, as we want to get the minima of b factor for the local area?

nelse003 commented 6 years ago

Also varying B factor for multiple ligands at different