Electric field as a function of distance from molecule

Gary Tom gary... at mail.mcgill.ca
Wed Jul 6 23:27:27 UTC 2016


I am quite new to the CP2K software, and I have mainly been going through 
the tutorials to learn.

In the project I am working on, I am trying to find the electric field 
above a relatively planar molecule. I want to be able to get E(z) where z 
is the distance from the molecular plane. I am trying to do RESP 
SLAB_FITTING over the fixed molecule, but I do not know how to interpret or 
process the results. 

I have V_HARTREE_CUBE and V_RESP_CUBE files, which I can visualise in 
VMD. Do these files contain the E(z) value, or is it the potential and I 
have to take a derivative to find E(z)? How do I then take slices of E(z), 
at say z=1Å, and plot it in MATLAB or maybe Python?

Or maybe I am approaching this wrong? 


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