how to keep the atom's trajectory within the box

[huan... at mail.huji.ac.il]

Hi Shengjie,

Did you specify the keyword PERIODIC in the &SUBSYS &CELL section?
Please see the CP2K manual
 https://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#PERIODIC

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 
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160322/363b95e2/attachment.htm>