Table 2 Computational condition of the simulation.
From: Elucidation of high permeability water among VACNFs using molecular dynamics
Relaxation | Timestep [fs] | 0.01 |
Running time [fs] | 20 | |
Damping constant | 100.0 | |
Simulation (permeation) | Timestep [fs] | 1.0 |
Running time[fs] | 8.0 × 105 | |
Temperature[K] | 300 | |
Simulation (calculating self-diffusion coefficient) | Timestep [fs] | 1.0 |
Running time [fs] | 4.0 × 105 | |
Temperature [K] | 300 |
