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

jts2t... at gmail.com jts2t... at gmail.com
Sat Nov 25 13:04:42 CET 2017


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: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171125/f64cc5d0/attachment.html>


More information about the CP2K-user mailing list