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. 2022 Jun 16;12(28):17803–17816. doi: 10.1039/d2ra02284b

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