Dear Nick,
I managed to get the result you wanted in 3 steps:
1) create a copy of the ped file you want to refine but removing the B
Column (easily done in emacs for example)
2) run refmac with no B-refinement
3)paste the B-factors back in the refined file
Far from being elegant, but takes really 3 seconds to edit the files.
Gian
On 2/20/19 1:05 PM, Pearce, N.M. (Nick) wrote:
But no way to fix to a set of refined/parametrised Bfactors and
refine? (That’s the one I wanted most). I.e. “refi coordsonly”.
Thanks,
Nick
On 20 Feb 2019, at 12:47, Jon Agirre <jon.agi...@york.ac.uk
<mailto:jon.agi...@york.ac.uk>> wrote:
Hi Nick,
you can refine B-factors while leaving coordinates untouched by using
the 'refi bonly' keywords. You can also preset an average (e.g.
Wilson B) and have refmac do coordinate refinement
(http://www.ccp4.ac.uk/html/refmac5/keywords/xray-principal.html#refi).
Cheers,
Jon
On Wed, 20 Feb 2019 at 11:29, Pearce, N.M. (Nick) <n.m.pea...@uu.nl
<mailto:n.m.pea...@uu.nl>> wrote:
Hi all,
Is it possible to fix the B-factors/coordinates of a model in
refinement with REFMAC?
It’s trivial to do so in phenix.refine (strategy=…), but I can’t
find an equivalent command line flag in refmac…
Thanks,
Nick
Post-doctoral Fellow,
Crystal and Structural Chemistry,
Utrecht University
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Dr Jon Agirre
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York Structural Biology Laboratory / Department of Chemistry
University of York, Heslington, YO10 5DD, York, UK
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Gianluca SANTONI,
Serial crystallography data scientist
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