[CP2K-user] [CP2K:13637] QM/MM Mulitpole Rcut

Thomas Kühne tku... at gmail.com
Thu Jul 23 16:52:01 UTC 2020

Dear Mayank, 

it is an Ewald cutoff, i.e. for large cells values 
smaller than half the cell size is advised. 


> Am 16.07.2020 um 13:35 schrieb may... at gmail.com <mayan... at gmail.com>:
> 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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