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

[jts2t... at gmail.com]

Hi, 

Maybe you need to supply a potential file and using "READ_FROM_CUBE" 
keywords to let CP2K  know the potential at grid points. 

在 2017年11月30日星期四 UTC+8上午5:24:40，Jian Jiang写道：
>
> Hi,
>
> I am not sure if "EXTERNAL_POTENTIAL" works in my case.
> Can I modify EXTERNAL_POTENTIAL to let different atoms feel different 
> potential? Like O and H have different parameters(Well depth,equilibrium 
> bond distance) in term of Morse potential.
> Thank you.
>
> On Saturday, November 25, 2017 at 6:04:42 AM UTC-6, jts2... at gmail.com 
> wrote:
>>
>> Hi Jiang,
>> You can search key words "EXTERNAL_POTENTIAL" in the manual page. It will 
>> tell you how to add extra potential in CP2K.
>>
>> Best wishes!
>>
>> 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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