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 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
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