@Tim: The infrastructure is already in place. Use user-defined-click
with 6 clicks, then use add-lsq-atom-pair for each atom extracted from
the clicks, then apply-lsq-matches. 10 lines of code or thereabouts.
Exercise for the reader :-)
user-define-click is used in the acedrg-link interface if you want to
see it in use.
To answer Fred's question, I think he was after the equivalent of gesamt
for DNA. I don't think that that exists, so I don't know a better way
than using LSQ. Worthy of mention though is lsq-improve - that might be
what Fred wants, I've not tried it on DNA.
Paul.
On 24/04/2020 13:33, Tim Gruene wrote:
Hallo Fred,
lsqman (Uppsala software factory) is another option. With lsqman you
can give explicit atom names, so that it works e.g. even for small
molecule structures that do not follow PDB conventions.
@Paul Emsley: a graphical option that let's you e.g. click on 2x3
corresponding atoms in Coot would come very handy ;-)
Best,
Tim
On Fri, 24 Apr 2020 13:08:26 +0200
"Fred. Vellieux" <[email protected]> wrote:
Hi folks,
Some of you may have had to do this already. Either in the lab or
more recently perhaps from home.
I have two structures that I wish to superpose (two protein:dsDNA
complexes). Not using the protein part, but superposition through the
dsDNA.
I'm not quite certain what is the "best" way of doing this.
Your suggestions will be appreciated, thanks.
Fred. Vellieux
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