Doubt regarding the input file

[Upasana Nath]

Dear CP2K user.

I am a new user of cp2k and  trying to do molecular Dynamics calculation of graphene. Can you please suggest to me how to proceed, and how to make the input file? is there any GUI or how?

Your kind response will be highly appreciated.

Thanks & Regards

Upasana

[Nikhil Maroli]

Avogadro

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[Mostafa Abedi]

Try this:

Paper:

Graphical user interface for an easy and reliable construction of input files to CP2K

Code:

https://github.com/avishart/CP2K_Editor

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[Upasana Nath]

Thank you.

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[ma455...@gmail.com]

Hi,

I suggest trying Multiwfn to generate the cp2k input file. This is much easier for beginners.

Regards,

Hongyang