GROMACS version: 2023.2
GROMACS modification: No
Dear All,
I tried to simulate a electrode (Zn 002 Plane) electrolyte (Zinc Sulfate) system under applied potential condition.
To some extent I have performed the simulation.
Work so far done:
- Created electrolyte simulation box and done equilibriation and nvt simulation (Output: I got constant density of system)
- Now I placed this system between Zn 002 plane (4-layer each). A small amount of charge is added on top layer of Zn 002 both side to replicate electrode potential (Popularly known as constant charge method for electrode simulation).
- This system is allowed for NPT simulation (pbc in xy direction).
Structure I got:
Now my questions are:
- How to know the potential at each electrode?
- Why there is a gap in electrolyte near one electrode?