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25 Nov
2010
25 Nov
'10
2:29 p.m.
Hi Dilabor,
I tried:
refinement.refine.occupancies.constrained_group { selection = "(chain A and resseq 30) or (chain A and resseq 451)" }
this means there will be one occupancy refined for all atoms in (chain A and resseq 30) and (chain A and resseq 451). That is all atoms in (chain A and resseq 30) and in (chain A and resseq 451) will have one refined occupancy value between 0 and 1. Could you please send the fraction of your PDB file containing atoms in question and explain occupancies of which atoms should be constrained in refinement and how. I think I'm confused now about what you are trying to achieve... Pavel.