[CP2K-user] Doubt's in QMMM exercise

Raghav raghavs... at gmail.com
Sat Nov 17 12:31:34 UTC 2018


Dear CP2K users,

                         I was doing this QMMM exercise on biochemical 
systems https://www.cp2k.org/howto:biochem_qmmm and was wondering how the 
author decided upon the following input parameters :- 

1). *EMAX_SPLINE* in FORCE_EVAL/MM/FORCEFIELD/SPLINE
2).* ALPHA* and *GMAX* in FORCE_EVAL/MM/POISSON/EWALD

Another question that I have is:-

3). How large should be my QM box compared to complete system size and what 
effect does it have on the calculations, I mean can I take it to be equal 
to my system size or It has to be decided upon and If it can't be any value 
then how to decide it.
 
Well, I'm a newbie in this field and would like someone to share his 
expertise. I shall be grateful for the help.

Regards,
Raghav 

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