Dear Veronica,
Sorry to re-open old thread (staycatation...)
I don't think that it's old - just slow.
glad for you listening to the feedback - much appreciated.
Thank you, fellow in-liner. All that top posting was causing me mental anguish.
I think the situation has arisen because Coot users are bringing previous
experience of using RSR into their
use of 0.9. Because the movement of the non-dragged atoms in 0.8.x was
rather unsophisticated, many people
learnt (I discovered, rather late in the day) to "flick" the dragged atom
with a large and fast movement to
get over a local energy barrier. (Needless to say, I hadn't intended for
This +1 (everyone using coot, that I know does it)
Hmmm, :-(
For myself, by using eigen-flip and jiggle fit beforehand and then by
combining pepflip, JED Flip and
backrub rotamer during RSR I often don't even need to pull on the atoms. By
Do you mean in the new version: instead of simple "drag - large and
fast movement to get over a local energy barrier" - you recommend to
do this above multiple steps? Sadly, it would be a great decrease in
usability.
That's not what I meant, yes that would be a decrease in usability. Let me have another go. Interactive real
space refinement is a technique to which one turns only if faster, more automated methods fail. Initial
rotation/translation means that I don't have to pull on an atom go to the right place, it just sinks in.
That makes things quicker. Likewise JED flipping and pep-flipping.
Regards,
Paul.
p.s. Anna asked a question recently about metal restraints in Refmac. In Coot, the Acedrg tables have been
used to extract target distances for metals (e.g. share/coot/data/metal/metal-O-distance.table) and they are
automatically applied to the current model. So one can drag on a coordinating water and the metal and the
other ligands come along for the ride. This is another reason why 0.9 refinement is better.
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