[phenixbb] fix rotamers question
pafonine at lbl.gov
Tue Oct 19 23:52:08 PDT 2010
general answer about how the whole thing works, see this:
> - How Phenix chooses which rotamers need to be fixed ?
> - Does Phenix really re-calculate the three maps after correcting each
> rotamer ?
no, it happens only after one walk-through the all residues. In future
this will be optimize to improve memory consumption.
> -Can you please explain how fix_rotamers works together with ncs
> restraints ?
The whole procedure is not aware of NCS, or, actually, NCS should be
smarter. This is in our plans to make better.
Also, fix_rotamers may not perform as good as desired at lower
resolutions. For this case we also have a number of things to work on,
such as automatically using B-factor sharpened maps, locally-scaled
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