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

[Tianshu Jiang in Beijing]

Hi,

Maybe it is right. But I do static simulation, and I need to read pot.cube 
just for once.
You can have a try.


在 2017年12月2日星期六 UTC+8上午3:23:12，Jian Jiang写道：
>
> 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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