Unwrapped coordinate in trajectory file

Yiyang yiyan... at asu.edu
Wed Nov 2 23:14:52 CET 2016


Dear Matt,

Thank you for your reply.

I made a QS-MD test, using unwrapped atomistic coordinates with cell length 
much smaller than the spatial scale of an unwrapped PU chain.
It has run for 2 days and completed approximately 100 time steps. 
Visualizing the trajectory file, the whole chain keeps in unwrapped
coordinate. I am testing to see if related physical quantities are the same 
as using wrapped coordinates.

It seems that we may be able to use unwrapped coordinate to let CP2K dump 
unwrapped coordinate. This could be helpful
if we need to analyse if chemical reaction takes place during simulation.

Regard
Yiyang

On Monday, October 31, 2016 at 12:15:52 PM UTC-7, Matt W wrote:
>
> 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.
>
> Matt
>
>>
>>
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