QMMM: Does QM periodic in XYZ require mandatory WALLS in my case?

ganta.pra... at gmail.com ganta.pra... at gmail.com
Tue Apr 3 12:45:50 UTC 2018

Dear CP2K team/users,

I am trying to do QMMM simulations and I am trying to use periodic QM which 
is the same size as the MM box (i.e QM=MM size). I ran the QMMM simulation 
and I get this error:

 *** WARNING in qmmm_util.F:197 :: One or few QM atoms are within the SKIN 
 *** of the quantum box. Check your run and you may possibly consider: the 
 *** activation of the QMMM WALLS around the QM box, switching ON the      
 *** centering of the QM box or increase the size of the QM cell. CP2K    
 *** CONTINUE but results could be meaningless.                            

Is it mandatory that I should use QM Walls when QM box is periodic? or can 
I ignore the error this error?

I am also planning to do QM periodic in XY only (not xyz) case. 

My system is a mineral surface+phospahte on the top+surrounded by water. QM 
part: Mineral (top layer)+phosphate+water(some part) MM part: Mineral 
(bottom layer) + water (some part)


Have a nice day.

Thank you in advance. 

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