[AMBER] charge in constant redox cein file vs. prmtop file

From: Feng, Zimin <Feng.Zimin.hydro.qc.ca>
Date: Tue, 23 Apr 2019 22:03:24 +0000

Hi Vinicius or anyone who's familiar with it,

I noticed that the charges in cein file and the charges in prmtop file don't really match. This is the case even in the tutorial example.
Is it acceptable? My guess is that prmtop file's charge is overwritten by cein? Or the charges in cein was used for redox transition only and prmtop charge is used for the rest of the evolution?

Thank you in advance!


Zimin Feng
Centre d'excellence en électrification des transports et stockage d'énergie
1806, boul. Lionel-Boulet
Varennes | Québec | J3X 1S1
Tél.: 450 652-8499 poste 2239
Interne: 810-2239
www.hydroquebec.com <http://www.hydroquebec.com/>

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Received on Tue Apr 23 2019 - 15:30:02 PDT
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