Electric field as a function of distance from molecule
Gary Tom
gary... at mail.mcgill.ca
Wed Jul 6 23:27:27 UTC 2016
Hello,
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?
Thanks,
Gary
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