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

[Jian Jiang]

Hi,

Which means I need to update the "READ_FROM_CUBE" file every step, right? 
Cuz I am trying to do MD simulation

Best,
Jian Jiang

On Friday, December 1, 2017 at 2:47:33 AM UTC-6, jts2... at gmail.com wrote:
>
> 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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