[CP2K-user] [CP2K:15029] Gentle Heating

[Josip Lovrić]

There is no way to do 800K over 2 ps.

On Mon, Mar 29, 2021, 15:03 ASSIDUO Network <lenardc... at gmail.com>
wrote:

> Good day, I trust you are doing well.
>
> I'm in the process of getting my hands dirty with AIMD using CP2K. I am
> familiar with MD simulations from AMBER, but not quite yet CP2K.
>
> I would like set up a gentle heating in my AIMD simulation, gently heating
> the box up from 0 K to 800 K. I have read on this group that annealing
> should be used for this, but my issues here are the following:
> - The heating phase has the volume and number of molecules constant, but
> allows the energy, the temperature and the pressure to change. None of the
> ensembles seem to fit this. So, I decided to go with NVT since that is what
> I have used with the heating simulation with AMBER (many tutorials
> available on it), but there you could specify the initial and reference
> temperature.
> - How do I properly use annealing to heat the temperature up from 0 K to
> 800 K over 2 ps? Annealing just scales the velocities of the particles, so
> I'm not sure how to best choose this scaling factor.
> - How do I print the temperature throughout the AIMD run?
>
> I have included my input file. I would appreciate if you could go through
> the &MOTION section and tell me if it all makes sense.
>
> Kind regards,
> Lenard
>
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