Hi there,
depending on the level of theory you use, there should be an electronic density
matrix behind the electrostatic potential calculation. I think this is the best
metric you can possibly have/define to come up with an index like ">60%
similarity": subtract the density matrices and then u
Perhaps this could be helpful:
https://bl831.als.lbl.gov/~jamesh/bin_stuff/
In particular the bottom of this page:
https://bl831.als.lbl.gov/~jamesh/bin_stuff/xray_formats.html
The "floatgen" program seems like what you need. If you feed it a stream
of text numbers on stdin it will convert them
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?
Det
Dear all,
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in computational cryoEM and related themes, as well as showcasing outstanding
recent biological applications. We aim to promote an inc
Postdoctoral fellowship in Lindkvist lab at Lund University, Sweden
Aquaporins in health and pathology
A highly motivated postdoctoral scientist is sought to work on a project
designed to extend our understanding of the molecular basis of aquaporins
(AQPs).
AQPs are evolutionary conserved trans
