Converging cutoff with QMMM

Matt W mattwa... at
Fri Jun 1 15:39:52 UTC 2018

Yes, the QMMM doesn't affect the cutoff for the DFT part (maybe best to do 
it totally separately).

I've just put together some new material for an upcoming summer school that 
might be more useful / good follow up


On Friday, June 1, 2018 at 4:35:30 PM UTC+1, Dawid das wrote:
> Dear CP2K Users,
> Can I use this tutorial
> to choose cutoffs within &DFT &MGRID for QM/MM calculations with ECOUPL 
> Best wishes,
> Dawid Grabarek
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