How to add smooth wall(Morse potential) in QM NPT MD?

Jian Jiang jian.jac... at
Tue Nov 21 20:30:59 UTC 2017

Hi guys,

I want to introduce smooth walls in z direction, which are going to 
interact with QM atoms using Morse Potential in NPT DFT MD.
Which files(force?energy?) are supposed to be modified and recompiled?

Thank you in advance! Any help would be highly appreciated!

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