how to keep the atom's trajectory within the box

王胜杰 theancientg... at
Thu Mar 24 01:39:41 UTC 2016

Hi Huan,

Thanks for your attention.
Yes, I did. I noticed and added the keyword the PERIODIC, and I tried the 
ensemble NPT_I and NVT, but cp2k still printed a real trajectory.

Shengjie Wang

在 2016年3月23日星期三 UTC+8上午4:45:33,hua... at写道:
> Hi Shengjie,
> Did you specify the keyword PERIODIC in the &SUBSYS &CELL section?
> Please see the CP2K manual
> Regards,
> Huan
> .
> On Friday, March 18, 2016 at 6:41:41 PM UTC+2, 王胜杰 wrote:
>> Dear all
>> When I was dealing with the trajectory of MD, I found the atoms always 
>> move beyond the boundary, making some atoms' coordinate larger than the box 
>> length,which reflect the true trajectories. 
>> But I don't want a true trajectory, I want a periodic boundary.When the 
>> atoms cross the boundary, the coordinate will minus the box length 
>> automatically, which each direction of  atoms' coordinate is less than the 
>> box length. By adding what command line can I fix that?
>> Thanks in advance.
>> Shengjie Wang 
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