Converging cutoff with QMMM

[Dawid das]

That's great! I am completely new to CP2K and I want to make my QM/MM MD 
simulations meaningful 
and correct with possibly full control on what I'm doing.

Dawid

W dniu piątek, 1 czerwca 2018 17:39:52 UTC+2 użytkownik Matt W napisał:
>
> 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
>
> https://www.cp2k.org/exercises:2018_uol_school:converging_cutoff#
>
> Matt
>
> On Friday, June 1, 2018 at 4:35:30 PM UTC+1, Dawid das wrote:
>>
>> 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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