Figure 4.

Contact fraction, describing lipid mixing, and the ratio of the lateral diffusion coefficients of DPPC and DLiPC as a function of the temperature difference of DLiPC and DPPC. The diffusion coefficients and contact fractions were extracted from the last 2 and 1 μs of the 5 μs simulations, respectively. The temperature difference is due to the loose settings of LINCS, which has far-reaching consequences regarding the static and dynamic properties of the simulated systems. All of the tested LINCS settings are shown in Figure S4 in the SI. We estimate that the diffusion coefficient ratios converge at temperature differences below 1 K, whereas the contact fractions are less sensitive, and even temperature differences of 4 K do not seem to affect the results significantly. These estimates are highlighted by dashed lines. The LINCS settings that fulfill the stricter criterion of the 1 K difference are highlighted in red in Figure 3.