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. 2020 Mar 18;6(3):e03574. doi: 10.1016/j.heliyon.2020.e03574

Table 2.

Molecular dynamics simulation conditions.

Plane Thickness Mille Number of water molecules Simulation time at 298 °K NVT assembly and COMPASS force field
110 15.5 Â a = b = 37.236 Å, c = 7.155 Å 50 500 ps