[CP2K-user] [CP2K:18154] Re: box become larger when doing MD simulation in NVT ensemble

Moon Moon yuegrit at gmail.com
Tue Dec 6 04:10:08 UTC 2022

Thank you for your comments.
The displacement of the atoms is indeed larger and larger, but they don't 
move  to replicas of the box. 
I am confused with this phenomenon.

在2022年12月5日星期一 UTC+9 19:01:56<Marcella Iannuzzi> 写道:

> ?
> 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.
> Regards
> Marcella
> 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.

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/3937cef1-361c-4f61-a9b2-7d85c56a51e3n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221205/a25fba52/attachment-0001.htm>

More information about the CP2K-user mailing list