[CP2K-user] Graphite /water calculations

Ola Satlokis pairwise.... at gmail.com
Thu Feb 21 03:22:58 UTC 2019

Dear all,

I would like to perform ab initio MD simulations
of water near the graphite surface. I am a new
user of cp2k and have no idea with what should
I start. We are interested in structure and dynamics
of water at the solid/liquid interface.

I would really appreciate for any advices on how to
set up and perform these types of calculations properly.
If someone can give me a brief walk through in general,
or some specific steps, will be great.

1. How can I set up the system: initial geometry for graphite
(how many layers) and water, what software is the best for
the setting up initial geometry.

2. How do I determine the size of the system?

3. How do I choose the functional, basis set, and pseudo-

Thank you so much in advance!


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