MD simulation steps along with the simulation time and temperature for each step.
| Stage | Step description | Simulation time (ns) |
|---|---|---|
| (1) Equilibrium simulation | (a1) Shortening (melting) of the lipid tails (lipid tail minimization) | 2 |
| (b1) Minimization and equilibration with protein constrained | 2 | |
| (c1) Equilibration with protein released | 2 | |
| (d1) Production run | 100 | |
| (2) Steered MD simulation | (a2) Pulling the potassium ion with constant velocity | 32 |
| (b2) Pulling the chloride ion with constant velocity | 32 | |
| (3) Non-eqSrium simulation by inducing voltage gradient | (a3) Applying external electric field | 15 |