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

[Jian Jiang]

Hi, 

Thank you!
By setting up a wall according to the position of atom with different force 
constants, right. Sounds doable!

Best,

On Friday, December 1, 2017 at 2:23:48 AM UTC-6, Xinyan Wang wrote:
>
> Hi Jian,
>
> Maybe it's worthy to try PLUMED in your simulation.
>
> Best.
>
> 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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