[CP2K-user] [CP2K:18057] starting a AI MD simulation from minimised structure

[DMITRII Drugov]

This is a good question but it depends on what you are simulating. If it is
non- equilibrium system then it is pointless to look at the energy,
temperature, pressure etc.

If it is equilibrium system, it should be similar to classical MD but on a
shorter time scale. There is a tutorial how to calculate IR spectra with
cp2k, you can find steps there for equilibration and spectrum data
acquisition.
It is on cp2k website.


On Sun, Nov 20, 2022, 5:33 PM jing liang <jingliang2015 at gmail.com> wrote:

> Hi,
>
> I created a simulation box manually and then started a minimisation process
> by using geometry optimisation. My goal is not to get a fully optimised
> structure
> but to start a MD simulation using the NVE ensemble. My question is if one
> needs
> a fully optimised structure in order to start MD or if there is a
> criterion to say
> that the minimised structure is already fine?
>
> I am coming from classic MD simulations where some software suggest to have
> the forces converged up to some particular threshold.
>
> Thanks
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/7c1fb302-ae85-4a70-88d6-8dca9be6849en%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/7c1fb302-ae85-4a70-88d6-8dca9be6849en%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAG2SAD94nqLM6O4hgsh-MStxKgcraVeZE0qrY9NyRUizbQ0XbA%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221121/cf72d359/attachment.htm>