Hi Everyone,
I was hoping someone could explain where the parameters for the
Leonard-Jones forces (A and C in eq. 6.16 of the Amber 9 manual) are
obtained for the QM atoms in a QM/MM simulation. Are they the same
as the MM atoms or are they optimized for use in QM/MM methods?
Thanks!
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Evan Kelly
ebkelly.ualberta.ca
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Received on Sun Jul 08 2007 - 06:07:32 PDT
