Table 4.
Comparison of DPBC (10−7 cm2/s) for ηm (10−8 P-cm) and b (107 P/cm) from ref 19 and the present work for lipid radius R (nm) = 0.45 and 0.15 nm. Initial five columns list system parameters (number of lipids N, trajectory length Trun, half water layer thickness H, and edge length L), and simulated diffusion constants Dsim.
| Na | Trun | H | L | Dsimb | DPBC | DPBC |
|---|---|---|---|---|---|---|
| (μs) | (nm) | (nm) | (10−7 cm2/s) | ηm= 4.4; b = 1 | ηm= 12.3; b =0.11 | |
| 72 | 8.0 | 1.52 | 4.67 | 1.23 (0.5) | 1.24 (R=0.45) | 0.64(R=0.45); 1.26 (R=0.15) |
| 144 | 4.4 | 1.33 | 6.12 | 1.43 (0.3) | 1.46 (R=0.45) | 0.77 (R=0.45); 1.40 (R=0.15) |
| 288c | 2.3 | 1.45 | 9.56 | 2.24 (0.5) | 1.82 (R=0.45) | 0.95 (R=0.45); 1.57 (R=0.15) |
a
323 K and 30.4 waters/lipid; see ref 19 for further details
b
Dsim are the weighted average of all CHARMM and Anton trajectories presented for each N in Table 2 ref 19 unless otherwise noted; the value in parentheses is the range of simulated diffusion constants.
c
trajectory carried out with Langevin thermostat not included.