[phenixbb] Rotamer restraints in phenix.real_space_refine

[Ashley Pike]

Oleg,
Thanks - so behaviour has changed. Running with local_grid + rotamer restraints=true seems to optimise rotamers (although does not necessarily eliminate outliers). Is there an equivalent combination that enforces rotamers (ie. doesn’t allow outliers)? This is behaviour of 1.13 with just rotamer_restraints=true (and no local_grid _search). In my case, I can't really justify having rotamer outliers when refining against 4A cryo-em maps.
Many thanks,
Ashley

From: Oleg Sobolev <osobolev at lbl.gov>
Sent: 28 February 2019 00:14
To: Ashley Pike <ashley.pike at sgc.ox.ac.uk>
Cc: phenixbb at phenix-online.org
Subject: Re: [phenixbb] Rotamer restraints in phenix.real_space_refine

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<mailto:ashley.pike at sgc.ox.ac.uk>> wrote:
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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