Table 1. Analyzed Open-Access MD Trajectories of Pure POPC Lipid Bilayers at Full Hydration.
force-field lipid/water | Nla | Nwb | Tc (K) | tanald (ns) | filese |
---|---|---|---|---|---|
Berger-POPC-0747/SPC48 | 256 | 10,240 | 300 | 300 | [49] |
CHARMM3650/TIP3P51 | 256 | 8704 | 300 | 300 | [52] |
MacRog53/TIP3P54 | 128 | 5120 | 300 | 500 | [55] |
Lipid1456/TIP3P54 | 72 | 2234 | 303 | 50 | [57] |
Slipids58/TIP3P54 | 200 | 9000 | 310 | 500 | [59] |
ECC60/SPC-E61 | 128 | 6400 | 300 | 300 | [62] |
Number of POPC molecules.
Number of water molecules.
Simulation temperature. Note that the temperature varied across these openly available simulation data, but in no case was T lower than in the experiment. Thus, as dynamics slows down when the temperature drops, any overestimation of τe by MD (as typically seen in Figure 3) would get worse if the simulations were done at the experimental 298 K.
Trajectory length used for analysis.
Reference for the openly available simulation files.