[CP2K:2507] Non-integer charge in QM/MM simulation

Teodoro Laino teodor... at gmail.com
Thu Jan 21 06:40:15 CET 2010


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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