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

jts2t... at jts2t... at
Fri Dec 1 08:47:33 UTC 2017


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 
> 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 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list