[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.

 

Thanks.

 

Jim Kress

 

James Kress Ph.D., President

The KressWorksR Institute

An IRS Approved 501 (c)(3) Charitable, Nonprofit Corporation

"Engineering The Cure" C

(248) 573-5499

 

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