how to keep the atom's trajectory within the box

huan... at huan... at
Tue Mar 22 20:45:32 UTC 2016

Hi Shengjie,

Did you specify the keyword PERIODIC in the &SUBSYS &CELL section?
Please see the CP2K manual


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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