[phenixbb] Rotamer restraints in phenix.real_space_refine

Oleg Sobolev osobolev at lbl.gov
Wed Feb 27 16:12:12 PST 2019

Hi Ashley,

Do you have "local_grid_search" box checked in refinement
settings->strategy when running 1.14? This should be on by default since
1.14, but it was not the case in 1.13. Sometimes people using .eff files
from 1.13 in later versions end up without old defaults for refinement
strategy, disabling rotamer fitting.

I can have a closer look if you send me the .log file (off-list).

Best regards,
Oleg Sobolev.

On Wed, Feb 27, 2019 at 10:56 AM Ashley Pike <ashley.pike at sgc.ox.ac.uk>

> Hi - Am I right in thinking that rotamer restraints behaves differently in
> latest official release (1.14-3260) compared to last but one official
> release (1.13-2998)? Issuing rotamer_restraints=True from command line or
> GUI used to give 0% rotamer outliers in the molprobity analysis at end of
> log in 1.13-2998 but now in 1.14 gives non-zero for same input model. It is
> as if they are not being applied.
> In the old log file it used to clearly print - **Update rotamer
> restraints*** after every macrocycle, in the 1.14 logs this is omitted.
> Many thanks,
> Ashley
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