Printing Charges for all atoms in a QMMM simulation
hardika... at gmail.com
Fri Aug 4 08:40:03 UTC 2017
Could you be more specific? Are you referring to the settings in the
On Friday, August 4, 2017 at 7:50:02 AM UTC+5:30, jts2... at gmail.com wrote:
> 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
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