Hi Filipe,
together with James' comment (thanks, James, too!!)
"Once you have the cubes in CCP4 format you should be able to use coot
to align the maps after aligning two PDB files corresponding to the
coordinates of interest. Its the "Transform map by LSQ model fit ..."
menu under Map Tools..
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
