[CP2K-user] Questions about QM/MM MD in CP2K

Marcella Iannuzzi marci... at gmail.com
Thu Aug 27 08:21:29 UTC 2020

Dear Junbo, 

One would need more information on your system to property answer. 
However, you can use PBC for the QM part, but you don't have to.
If you need electrostatic coupling, the Gaussian expansion method is for 
sure the most efficient.
You do not need centring with PBC


On Monday, August 24, 2020 at 6:13:35 PM UTC+2 lu... at gmail.com wrote:

> Dear all CP2K experts,
>     I am trying to run QM/MM MD by using CP2K. I have several questions 
> about QM/MM MD in CP2K:
>    (1) Do we need to use periodic condition in QMMM subsection?
>    (2) Which is the best coupling style? I see that people always use 
> GAUSS coupling.
>    (3) Do we need to center the QM subsystem for each MD step?
>     I am confused with these three problems. If anyone could helps me, I 
> would be very appreciated!
>     Junbo
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