[CP2K-user] [CP2K:18149] Re: box become larger when doing MD simulation in NVT ensemble

Marcella Iannuzzi marci.akira at gmail.com
Mon Dec 5 10:01:56 UTC 2022


By NVT the volume of the simulation cell is constant. 
Maybe the displacement of the atoms is larger and larger and you see them 
moving to replicas of the simulation cell.

On Monday, December 5, 2022 at 5:14:37 AM UTC+1 yue... at gmail.com wrote:

> hi,  could you please help me ?
> When doing MD simulation in NVT ensemble, my simulation box was found 
> become larger and larger. I can't solve this problem.
> Attachment are my files. 
> Any suggestions will be welcomed.

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