CP2K command to start simulation

I’m just getting started on setting up a QMMM run. I’ve watched Salome Llabres’ tutorial. I see there are a lot of exercises available too that I’m going to look into.

What is the actual command line command and options to run a CP2K simulation?

Thank you,


Hi Dan,

if you are referring to CP2K executions using the BioBB library, I’m afraid it is still not integrated. One more for your BioBB Functions Wishlist! :yum:

CP2K integration is definitely in our roadmap, being one of the BioExcel key applications. Stay tuned!

Oops - didn’t mean to post this under BioBB. I am using BioBB to set up my system though!

Thanks Adam!