Re: [AMBER] Question about QM/MM?

From: Jason Swails <>
Date: Mon, 9 Sep 2013 08:23:01 -0400

On Mon, Sep 9, 2013 at 1:39 AM, X Sun <> wrote:

> Dear all,
> I am curious about QM/MM method. If I use the method, could I analyze the
> property of bonds in QM mask, about the bond order and density of electron?

I do not think there is any way of dumping the density matrix during QM/MM
simulations. The available options are detailed in the AmberTools manual
under the "sqm" chapter. If you do not see the option you need there, you
likely have to change the code to get the information you want.

Good luck,

Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Mon Sep 09 2013 - 05:30:03 PDT
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