Converging cutoff with QMMM

[Dawid das]

Dear Matt,

What if I use commensurate grids? Then according to the manual "*overrides 
the progression factor and the cutoffs of the sub grids*".
So can I still use the described procedure to evaluate CUTOFF and 
REL_CUTFF in &MGRID?

Excuse me if these questions are silly, but I'm completely new in this part 
of 
molecular modelling. Obviously, I am reading papers such as JCTC 2005, 1, 
1176
but still I do not get everything right away.

Dawid


W dniu piątek, 1 czerwca 2018 17:35:30 UTC+2 użytkownik Dawid das napisał:
>
> Dear CP2K Users,
>
> Can I use this tutorial
>
> https://www.cp2k.org/howto:converging_cutoff
>
> to choose cutoffs within &DFT &MGRID for QM/MM calculations with ECOUPL 
> GAUSS?
>
> Best wishes,
> Dawid Grabarek
>
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