CP2K treating identical geometries differently

Richard Edwards edwa... at gmail.com
Thu Jun 8 19:28:50 UTC 2017


I have been running a nanocluster system which begins quasi-tetrahedral and 
through molecular dynamics becomes chiral in nature.

The trouble is that if I take said geometry and invert a set of the 
coordinates (ie: x -> -x or similar) it does not act the same way to give 
an enantiomer.

Even more troubling is that if it take the geometry and invert 2 sets of 
coordinates (ie: xy, xz, or yz) that results in the exact same geometry but 
in a different space the system still does not act the same way.

I have run it using multiple thermostats as well as with or without 
dispersion forces but the problem persists. Has anyone had a similar 
problem of understand they reason why this is being treated this way?

Thanks, Richard Edwards
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