[CP2K-user] ab initio BO-MD: hydrated complex

[Marcella Iannuzzi]

Hi Victor,

Your time-step is  too large. 
Is there a reason why you use Langevin dynamics rather than a more standard 
thermostat?
Are you sure that diagonalization+smearing is the most efficient 
optimisation scheme for your system?

Kind regards
Marcella

On Monday, July 12, 2021 at 3:08:36 PM UTC+2 vo... at gmail.com wrote:

>
> good day
> I wish to ask about the observed structural instability upon BO-MD
> of a hydrated copper-proline complex.
> It starts ok, but later hydrogens start to fly away.
> Thank you.
> Victor
>
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