[CP2K-user] [CP2K:18406] Re: detecting nucleophilic attack plausibility

[Grzegorz Wieczorek]

Sorry - slight correction. MOs are also printed out.

On Thursday, February 2, 2023 at 3:36:25 PM UTC+1 Grzegorz Wieczorek wrote:

> 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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