outside the box
steven.t... at mac.com
Thu Apr 26 00:54:45 UTC 2012
Hey, I'm doing DFT optimization of a carbon nanotube and an aromatic
hydrocarbon that should adsorb on the CNT via pi-pi stacking.
The periodic cell has a=b=30 A, c=17 A; alpha=beta=90 deg, gamma=120
deg (the tube axis is along the z direction). The optimization
completes but when I look at the final set of coordinates, the
aromatic hydrocarbon is in the cell adjacent to the parent cell. I've
tried using @CENTER_COORDINATES but it doesn't help.
Does anyone have any suggestions as to how to keep both molecules in
the parent cell?
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