Printing Charges for all atoms in a QMMM simulation

Rahul Hardikar hardika... at
Thu Aug 3 05:18:06 UTC 2017

Dear CP2K Experts/Users,

In my QMMM simulation (metal/H2O) output, I want to output CHARGE values 
for all atoms in the QM (including the buffer) and the MM region. 
Currently, I am printing out Hirschfeld charges in a separate file which 
only includes atoms in the QM (again including buffer) region. Also the 
atoms are re-indexed which does not help me to understand which charge 
value corresponds to what atom in the trajectory (.xyz) file. My purpose is 
to calculate dipole moment of individual molecules and understand whether 
the QM/MM boundary shows any discontinuity or not. Eagerly waiting for a 


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