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

[Moon Moon]

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
>>
>

-- 
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/984805a9-7ed7-4e3a-a8cc-b6d136469a95n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230509/4a6afc1f/attachment.htm>