Printing Charges for all atoms in a QMMM simulation

jts2t... at gmail.com jts2t... at gmail.com
Tue Aug 8 15:07:26 CEST 2017


Yeah, I run the simulation of QMMM of the 2016 tutorial, but it is not 
based on the bf-QMMM. So I want to know the difference between the two 
methods achieved in CP2K ? Do you specify some different setting to run the 
bf-QMMM ?

在 2017年8月4日星期五 UTC+8下午4:40:03,Rahul Hardikar写道:
>
> Could you be more specific? Are you referring to the settings in the 
> FORCE_MIXING section?
>
> - Rahul
>
> 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 
>>> response!
>>>
>>> Regards,
>>> Rahul
>>>
>>>  
>>>
>>
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