|From:||Axel Kohlmeyer <akohlmey@...24...>|
|Date:||Tue, 11 Jul 2017 06:35:24 -0400|
Dear LAMMPS users,
We recently introduced EChemDID to equilibrate voltage during reactive MD (by adjusting the electronegativity used for charge equilibration).The method is detailed in the JCP http://aip.scitation.org/
doi/10.1063/1.4927562I am working on updating our code to make it more consistent with latest LAMMPS versions and also trying to keep LAMMPS's code untouched.
I noticed a new variable (chizj) in the recent version of QEq which is set to zero by default and, added to the electronegativity (chi) then used to optimize charges.I don't know why this (chizj) variable has been introduced but it looks to me as a variable to include an external potential to the QEq?
I have a fix_echemdid that equilibrates the voltage and I was thinking using chizj to pass the external potential to the QEq.This would allow echemdid to work directly with QEq regardless of the potential (as long as there is a potential consistent with QEq).However, I have hard time to access the chizj variable from my fix_echemdid class.
I would like to know- if I am proceeding the right way. Does it make sense to use chizj to pass an external potential?
- if yes, what is the best way to access chizj from my echemdid class?
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