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

Marcella Iannuzzi marci... at gmail.com
Thu Jul 15 09:29:35 UTC 2021

Hi Victor,

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

Kind regards

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210715/e6091dd2/attachment.htm>

More information about the CP2K-user mailing list