[CP2K-user] [CP2K:18788] Re: ab initio BO-MD: hydrated complex

Moon Moon yuegrit at gmail.com
Wed May 10 01:44:09 UTC 2023

hello Prof. Iannuzzi,

Are there bad effects when using langevin dynamics to get a final geometry 
at a temperature ?
Could you please tell me ?

Yue Qiang

在2021年7月15日星期四 UTC+9 18:29:35<Marcella Iannuzzi> 写道:

> 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 volk... 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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