AMBER Archive (2007)

Subject: AMBER: QM/MM LJ parameters

From: Evan Kelly (ebkelly_at_ualberta.ca)
Date: Thu Jul 05 2007 - 18:31:35 CDT

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!

----------------------------------
Evan Kelly
ebkelly_at_ualberta.ca

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