[CP2K:2508] Non-integer charge in QM/MM simulation

Pablo Campomanes pablo.ca... at epfl.ch
Thu Jan 21 07:40:01 CET 2010


Hi Teo,

That's all I need to know. Thanks a lot for your quick reply.

Cheers,

Pablo.


On Jan 21, 2010, at 6:40 AM, Teodoro Laino wrote:

> Hi Pablo,
> 
> you need to take care of that.
> 
> p.s.: of course distributing a charge of different sign on all atoms 
> would not have been a big deal but I still prefer that most of control 
> is given to the user. We can discuss about adding a keyword for that ...
> 
> Cheers
> Teo
> 
> 
> Pablo Campomanes wrote:
>> Dear CP2K users,
>> 
>> While running a QM/MM MD simulation with CP2K, I found the following 
>> information concerning the total charge of my MM region:
>> 
>> CHARGE_INFO| Total Charge of the Classical System:                   
>> -0.253321
>> 
>> I was wondering if the non-integer charge is compensated distributing 
>> another charge of opposite sign over the MM atoms to achieve the 
>> neutrality of the system as done in CPMD... or the user must take care 
>> of create such an integer charge, for instance, cutting between the 
>> appropriate covalent bonds in the QM/MM region.
>> I couldn't see any piece of code dealing with this topic in the 
>> sources, but I am still not sure...
>> 
>> Could anybody shed light in this issue?
>> 
>> Thank you very much in advance.
>> 
>> Best regards,
>> 
>> Pablo.
>> 
>> _____________________________________________
>> Pablo Campomanes
>> Laboratory of Computational Chemistry and Biochemistry 
>> BCH 4118 EPF Lausanne
>> 
>> 
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