Figure 3.
Parameterization approach for C36 force field using LJ-PME (C36-p). (A) Set of molecules used as training set to carry out the C36-p parameterization. The atoms for which charges were optimized are colored in blue. (B) Densities (ρ, in g/cm3), surface tensions (STs, in mN/m), and ITs (in mN/m) experimentally measured (gray) and computed using the C36-c (green) and C36-p (magenta) sets of parameters. Mean values and 95% confidence intervals are shown. The boxes represent the first and third quartiles of the distributions sampled during the dynamics. Confidence intervals for the experimental measurements were estimated as described in Materials and methods.