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[lammps-users] Modifying LAMMPS / accessing variable from another fix
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[lammps-users] Modifying LAMMPS / accessing variable from another fix


From: "ONOFRIO, Nicolas [AP]" <nicolas.onofrio@...6977...>
Date: Tue, 11 Jul 2017 08:36:49 +0000

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/10.1063/1.4927562
I 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?

Thank you,
Nicolas



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