[CP2K-user] [CP2K:15211] the MD simulation of confined water and graphene

[egbertchang]

however , in many researches, the authors take the same RUN time (10PS)t 
to  analysis , their figure is soomth and stable , IS 10PS TOO short to get 
the perfect curve ? 
在2021年4月23日星期五 UTC+8 下午7:53:44<tkuehne> 写道：

> The qualitative trend looks reasonable. Regarding the large fluctuations I 
> was wondering 
> if you are also averaging over the full length of your graphene layer and 
> not just over a 
> small slice and over time. Wrt to the latter, 10 ps is a good start, but 
> still on the lower end. 
>
> Best, 
> Thomas Kühne
>
> Am 23.04.2021 um 04:49 schrieb egbertchang <egb... at gmail.com>:
>
> but i RUN 30PS and take tha last 10PS to  Analysis . 
>
> 在2021年4月22日星期四 UTC+8 下午10:42:54<Matt W> 写道：
>
>> That's what I'd expect to see from a short simulation. Try running a 
>> classical version in your favourite software. You'll need 10s of ps minimum 
>> to get sensible statistics on the water density.
>>
>> On Thursday, April 22, 2021 at 2:25:12 PM UTC+1 egbertchang wrote:
>>
>>> Dear All
>>>
>>> I am trying to Run the simultion of graphene and confined water with 
>>> CP2K7.1,  however I found the bulk water density is very unstable?  Can 
>>> anyone look at this input file and tell me the reason? [image: 
>>> Graph2.jpg]
>>>
>>
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> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
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