[CP2K-user] [CP2K:18404] Re: detecting nucleophilic attack plausibility

Grzegorz Wieczorek wieczorek.grzegorz at gmail.com
Thu Feb 2 14:36:25 UTC 2023

And the coordinates...

On Thursday, February 2, 2023 at 3:27:30 PM UTC+1 Grzegorz Wieczorek wrote:

> Hello,
> 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 
> gtd.
> If any of you could give me even a slightest push into right direction, I 
> would be very grateful!
> Best regards,
> g

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