[CP2K-user] [CP2K:11638] MD calcultaion in surfaces

[Patrick Gono]

Dear Christian,

Could you provide us with your input file and your starting atomic
configuration? If you already have a simulated trajectory, consider
attaching it as well.

Could you also tell a bit more in detail where the calculation fails? Does
it not converge? Do you suspect the resulting trajectory is unphysical? Why?

I assure you that CP2K is capable of running MD simulations of surfaces
with small molecules. That's what I use it for, after all :)

Yours sincerely,
Patrick Gono

On Wed, 1 May 2019 at 20:21, <choo... at gmail.com> wrote:

> Hello everyone
>
> I am trying to do MD calculations with the DFT method on surfaces and an
> additional molecule on the surface, however I have not been able to do this
> calculation. I have also tried to fix some atoms, however, but I think
> that for the calculation of MD the atoms can not remain fixed.
>
> If someone has an example or can help me, I would appreciate it.
>
> regards
>
> Christian Rodriguez
>
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