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 | |
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 | |