Figure 1.

Model compounds employed to develop the parameters of the hydrophobic tail groups of mono-unsaturated carbon-carbon bond. (a) 2-butene, (b) 2-pentene, (c) 2-hexene, and (d) 3-hexene. Carbon and hydrogen atoms are represented as grey and white spheres, respectively. The colored labels indicate important internal degree of freedoms (bonds, angles, and dihedrals). Their values were employed as the targets of parameter optimization. The carbon atom types in the model compounds used in the Drude force filed are indicated.