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

Jian Jiang jian.jac... at gmail.com
Tue Nov 21 21:30:59 CET 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!


Best,
Jian 
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