[CP2K-user] QM/MM Mulitpole Rcut

may...@gmail.com mayan... at gmail.com
Thu Jul 16 11:35:05 UTC 2020


Are there any guidelines to set the RCUT parameter in the QM/MM Multipole 


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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