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.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Nov 18 2019 - 18:30:02 PST
