[AMBER] Charge neutrality in QM/MM system

From: James Kress <jimkress_58.kressworks.org>
Date: Mon, 18 Nov 2019 18:13:42 -0500

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


Is anyone interested in helping us fix this? Relevant files are attached.




Jim Kress


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Received on Mon Nov 18 2019 - 15:30:02 PST
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