point charges in qmmm

Lekpa Duukori duu... at gmail.com
Mon Feb 15 16:24:40 UTC 2010


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) ?


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