Multipole decoupler

shihao shi... at gmail.com
Thu Feb 25 21:07:34 CET 2010


Hi there,

I have some questions on the Multipole decoupler for QM/MM.  I
couldn't find any information on the order of expansion in the fitting
process.  Is it expanded to quardrupole by default?  If so, is there
any way to use a higher order?  Another question: did you use the
multipoles of each QM molecule or the whole QM cell?

Thanks in advance.

Regards,
Shihao



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