[CP2K:2557] point charges in qmmm

Teodoro Laino teodor... at gmail.com
Mon Feb 15 17:18:24 UTC 2010


Teodoro Laino
Zurich Switzerland

Contact info:
Tel.:     http://www.jajah.com/Teo
E-mail: teo... at laino.eu
              teodor... at gmail.com

On 15 Feb 2010, at 17:24, Lekpa Duukori <duu... at gmail.com> wrote:

> Hello
> I am planning to do a qmmm calculation and I have a rather basic  
> question about qmmm in cp2k
> I am correct in thinking that from eqn. 1 in Laino et al, JCTC,  
> 2005, 1, 1176 and ref 30 in the article ( Sherwood, qmmm  
> approaches ) that
> the additive scheme implied that I don't have to worry about partial  
> charges for QM subsystem if I do a calculation that involves bond  
> breaking?
> As E(QM-MM) involves interaction between MM point charges ( GEEP  
> smeared in this case ) and the QM charge density and no MM  
> calculation on the entire
> system (QM + MM) is ever calculated ( as this will require partial  
> charges for QM which at that point may be at a conformation were the  
> initial partial charges used in MM equilibration are no longer  
> appropriate) ?
> Thanks
> Lekpa.
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