Re: [AMBER] Charge neutrality in QM/MM system

From: David Case <>
Date: Tue, 19 Nov 2019 02:25:13 +0000

On Mon, Nov 18, 2019, James Kress wrote:

>Amber also does not create a charge neutral QM/MM system when using Q-Chem
>as the target QM application.

>QM charge is -18
>MM charge sums to +34.75201321

How do you know what the MM charge sum is? The output says that the sum
of the QM charge and the MM charges is zero.

I don't think just seeing the files you sent will allow easy progress on
figuring out what is going on. Do you see similar behavior with a small
qm region? with an uncharged QM region? Creating a minimial example
that illustrates the problem would likely be a big help.


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Received on Mon Nov 18 2019 - 18:30:02 PST
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