Dear Paul, dear everyone,

I need to compare two Gaussian Cube files (Paul Bourke's
page https://paulbourke.net/dataformats/cube/ is the best description I could 
find), and my first approach would be a map correlation coefficient at the van 
der Waals surface. Does anyone know how to do this?

Details:
The cube files contain the electrostatic potential map of a single
Tyrosine molecule (derived in two different ways). Both files include
the tyrosine coordinates. They are oriented differently. Also the grid
spacing is different, requiring map interpolation.

I would superpose tyrosine A onto tyrosine B and transform map A the
same way to superpose it with map B. Then I would calculate their
mapCC, ideally in certain sub-volumes, and with the possibility to
define the surface as van-der-Waals-surface. I coded something myself,
but I am not sure how long it would take me to debug the code so that I
trust the result.

I did not find a way to read a cube file with coot, and ccp4mg
(from ccp4 8.0, admittedly) crashes with a segmentation fault when
opening either map.

The background:
My PhD student and I think the two maps look quite comparable, given
their different origin, but two reviewers think they do not look alike.
I was hoping for a CC that gives a number to the looks (ideally a
number > 60% ;-))

Best wishes,
Tim


-- 
Tim Gruene
Head of the CF Crystal Structure Analysis
Faculty of Chemistry
University of Vienna

Phone: +43-1-4277-70202

GPG Key ID = A46BEE1A

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