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

Junbo Lu luju... at gmail.com
Mon Aug 24 16:13:35 UTC 2020

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 
   (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!
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