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

Thomas Kühne tku... at gmail.com
Fri Apr 23 11:53:39 UTC 2021

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. 

Thomas Kühne

> Am 23.04.2021 um 04:49 schrieb egbertchang <egbertc... 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? 
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Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
tdku... at mail.upb.de

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