[CP2K-user] [CP2K:18583] Re: GROMACS-CP2K Error

[Gayatri Panda]

For user-defined input, I have used these files and the command specified
at the end of the page.
https://github.com/bioexcel/qmmm_benchmark_suite/tree/master/CBD_PHY/GMX_CP2K

On Wed, Mar 29, 2023 at 2:08 PM Gayatri Panda <gayatrip at iiitd.ac.in> wrote:

> I have a query in the Gromacs-CP2K tutorial.
>
> https://docs.bioexcel.eu/2021-04-22-qmmm-gromacs-cp2k/05-gmx+cp2k/index.html
> After running step 4, I am not getting inp and pdb files as output.
> Even though I tried to follow this tutorial by defining user input, this
> also failed and gave this error
> "System I/O error:
> Could not open file 'CBD_PHY/_cp2k.inp'
>   Reason: No such file or directory
>   (call to fopen() returned error code 2)
> ". I am very new to CP2K and QM/MM simulations; your guidance will be
> highly appreciated.
>
> Thanks and regards
> *Gayatri Panda*
> *PhD19206 (Computational Biology)*
>
>
>

-- 
*Gayatri Panda*
*PhD19206 (Computational Biology)*

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