[CP2K-user] [CP2K:13655] QM/MM Mulitpole Rcut

[Thomas Kühne]

Dear Mayank, 

the keyword EWALD_PRECISION in the same section already controls the real-space cutoff, 
i.e. RCUT is only necessary to explicitly override the override the value and as such only useful 
when you know what you are doing. 

Best, 
Thomas

> Am 22.07.2020 um 12:41 schrieb may... at gmail.com <mayan... at 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 <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 <http://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 <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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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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