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. 2021 Jan 26;61(2):938–949. doi: 10.1021/acs.jcim.0c01299

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]
a

Number of POPC molecules.

b

Number of water molecules.

c

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.

d

Trajectory length used for analysis.

e

Reference for the openly available simulation files.