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

Xinyan Wang wangxy... at
Fri Dec 1 08:23:48 UTC 2017

Hi Jian,

Maybe it's worthy to try PLUMED in your simulation.


在 2017年11月22日星期三 UTC+8上午4:30:59,Jian Jiang写道:
> 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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