[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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