AMBER: QM/MM LJ parameters

From: Evan Kelly <>
Date: Thu, 5 Jul 2007 17:31:35 -0600

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?


Evan Kelly

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Received on Sun Jul 08 2007 - 06:07:32 PDT
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