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 real
What happens if you use REFI BREF Overall with a Boverall of 0.0?
It might just keep the given atomic B factors and add 0.0 to them?
Eleanor
On Wed, 20 Feb 2019 at 12:06, Pearce, N.M. (Nick) wrote:
> But no way to fix to a set of refined/parametrised Bfactors and refine?
> (That’s the one I wan
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
mailto:jon.agi...@york.ac.uk>> wrote:
Hi Nick,
you can refine B-factors while leaving coordinates untouched by usin
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 20
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 Univers
