[CP2K-user] QM/MM Mulitpole Rcut

[may...@gmail.com]

Hi,

Sorry for reposting, but is there someone who can elaborate on the RCUT 
parameter in the QM/MM Multipole section?

https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/QMMM/PERIODIC/MULTIPOLE.html
    

Best Regards,
Mayank Dodia
On Thursday, July 16, 2020 at 1:35:05 PM UTC+2 may... at gmail.com wrote:

> Hi,
>
> Are there any guidelines to set the RCUT parameter in the QM/MM Multipole 
> section?
>
>
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/QMMM/PERIODIC/MULTIPOLE.html
>   
>
> Is the RCUT parameter here is equivalent to the FIST EWALD RCUT? In my 
> case I have a larger MM box of 50*40*40 angstroms^3 and a smaller centered 
> QM box of 40*30*30 angstroms^3, so in this case, the Multipole RCUT should 
> be set to 19 angstroms (<R_min/2) or it is okay to set RCUT as same as FIST 
> EWALD RCUT (~9-12 angstroms.)?
>
> Best Regards,
> Mayank Dodia
>
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