Unwrapped coordinate in trajectory file

Matt W MattWa... at gmail.com
Mon Oct 31 19:15:52 UTC 2016

CP2K trajectories, to my knowledge, are always unwrapped - I mean if you 
run MD and something diffuses you will see it leaving the 'central' cell.


On Sunday, October 30, 2016 at 11:43:47 PM UTC, Yiyang wrote:
> Hello,
> For periodic simulation, if the input atomistic coordinates of a system is 
> already
> wrapped into the simulation box, then is it possible to make CP2K dump 
> unwrapped
> coordinates in trajectory file?
> If the answer is no, then do we must use unwrapped coordinates as input in 
> order
> to have unwrapped coordinates in trajectory file?
> Thanks.
> Regard,
> Yiyang
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