[CP2K-user] [CP2K:18403] detecting nucleophilic attack plausibility

Grzegorz Wieczorek wieczorek.grzegorz at gmail.com
Thu Feb 2 14:27:30 UTC 2023

I'm desperately trying to force cp2k to produce some output that I could 
later use in estimation of plausible nucleophilic attack "spots". I use the 
gromacs-cp2k interface (FORCE_EVAL, no MOTION section etc.), but since 
inputs for cp2k can be used simply in cp2k :).
I am able to generate cubes, but rather than that I would like to use some 
other output, from which Multiwfn could calculate laplacian of electronic 
density, or use other fancy methods. Despite the multiple outputs 
requested, only the FORCE_EVAL->DFT->PRINT->BASIS_SET_FILE actually 
produces something (just a copy of basis functions used... no joy). The 
stuff in ATOM section is completely mute. Besides, for my protein+ligand 
system only OT seems to work reasonably fast, which also limits the number 
of options. I definitely must be doing something wrong. Since the produced 
.wfn file is not readable by any program but cp2k, I'm out of ideas how to 
If any of you could give me even a slightest push into right direction, I 
would be very grateful!
Best regards,

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