Printing Charges for all atoms in a QMMM simulation

[jts2t... at gmail.com]

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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