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

[Matt W]

There is also the bin size when calculating the averages. Using a bigger 
bin will smooth the data over a larger volume (but you can lose resolution) 
are the results you quote using a similar averaging procedure to you?
Personally, I'd be surprised if you get nice data from 10ps, but I'm not 
doing this everyday anymore.

On Sunday, April 25, 2021 at 1:34:27 PM UTC+1 egbertchang wrote:

> 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
>> Warburger Str. 100
>> D-33098 Paderborn
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