Re: [COOT] superpose coordinates and then maps

2021-11-14 Thread Marcin Wojdyr 
It was discussed last year, here is a script from Paul:
https://www.jiscmail.ac.uk/cgi-bin/wa-jisc.exe?A2=COOT;d47f9b6a.2010

I got the same question, but regarding a different software, a couple
times recently. Such map alignment is used for visual comparison,
right?

> I know how to do it in pymol 
> (https://pymolwiki.org/index.php/Matrix_Copy)...then I export maps and pdbs 
> to coot... but maybe that is too much work...
>
It wouldn't work. PyMOL transforms a map by adding a skew
transformation in the map header, which is not honored by Coot.

Marcin



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Re: [COOT] superpose coordinates and then maps

2021-11-14 Thread Eleanor Dodson 
First - are they in the same spacegroup but on different origins? If that
is so it is very easy to first shift A to B (match molecule to reference,
then just recalculate structure factors and redo the maps..
But if they are in different cells/spacegroups

But when I tried map tools/ transform map by LSQ fit, and specified
coordinates to match I got a guile error - over to Paul I guess??

On Sun, 14 Nov 2021 at 18:38, Murpholino Peligro 
wrote:

> Hi all
> I have two coordinates (A.pdb & B.pdb) along with their respective maps
> (A.mtz, B.mtz).
> I would like to superpose A with B.
> Can somebody explain in detail how to achieve this in coot?
>
> I know how to do it in pymol (
> https://pymolwiki.org/index.php/Matrix_Copy)...then I export maps and
> pdbs to coot... but maybe that is too much work...
>
> Thanks
>
> --
>
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