Printing Charges for all atoms in a QMMM simulation

jts2t... at jts2t... at
Fri Aug 4 02:20:02 UTC 2017

Hello, could you please tell me what setting in you inputfile is specified 
to run the buffer QMMM simulation ?

在 2017年8月3日星期四 UTC+8下午1:18:06,Rahul Hardikar写道:
> 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 
> response!
> Regards,
> Rahul
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