12 Apr
2010
12 Apr
'10
2:22 p.m.
Hi Peter,
Is it possible to have One B-factor per residue for one part of the structure and for other parts to use One isotropic B per selected group of atoms. For example to have one B-factor for the entire chain A and have One B-factor per each residue in chain B ?
no, currently it is global, sorry. You can: - refine one isotropic B per residue for all residues (each water or ligand are treated as one residue), or - refine two isotropic Bs per residue (one for side and one for main chains), or - refine one isotropic B per selected set of atoms. You can't mix the above options. It's in my to-do list to make it possible (at least two people asked about this before). Pavel.