[CP2K-user] [CP2K:18791] Re: ab initio BO-MD: hydrated complex

[Marcella Iannuzzi]

Dear Sue Qiang

I am sorry but I do not understand this question
Regards
Marcella


On Wednesday, May 10, 2023 at 3:44:09 AM UTC+2 Moon Moon wrote:

> 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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