[CP2K:2705] confusing Ewald parameters

Csilla Varnai 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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