[CP2K:2705] confusing Ewald parameters
cv... at cam.ac.uk
Tue May 11 09:19:08 UTC 2010
I'm a bit confused about the different Ewald summation parameters in
different force_eval sections.
Could you please tell me what the reason is for the inconsistency of
Ewald summation parameters in the QM/MM decoulping section vs. MM or
QM section (Ewald precision & rcut, instead of alpha, Ewald accuracy &
gmax)? And, I assume there is also a good reason for being able to
set different Ewald parameter values for the MM part in a QM/MM
simulation. Would you typically want to set different accuracies for
the MM Ewald and the QM/MM decoupling?
Also, why is the gmax not calculated from the Ewald accuracy & alpha
by the program in the MM and QM Ewald sections, similarly to the QM/MM
Thanks very much for your help,
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