Table 1. Overview of the system dimensions and simulation times.
Setup | Phase 1 [#molecules] | Phase 2 [#molecules] | Box (x, y, z) [nm] | Time [ns] |
---|---|---|---|---|
Layer | 2002 CHCl 3 | 8129 H 2O | (4.1, 4.1, 30.2) | 4 |
Layer | 6750 C 6H 12 | 39’366 H 2O | (8.5, 8.5, 33.9) | 1 |
Droplet | 847 CHCl 3 | 59’484 H 2O | (12.2, 12.2, 12.2) | 1 |
Droplet | 619 C 6H 12 | 59’018 H 2O | (12.2, 12.2, 12.2) | 1 |