Converging cutoff with QMMM

[Matt W]

Hi Dawid,

it shouldn't change anything, really. If you use the commensurate flag in a 
gas phase calculation you will get the same grids as you will get in the 
QMMM calculation and can do the standard tests.

Matt

On Friday, June 1, 2018 at 5:55:26 PM UTC+1, Dawid das wrote:
>
> 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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