The polar CG water composed of a pair of interacting sites, WO and WH, is designed to represent three neighboring water molecules in aqueous solution. The two sites, WO and WH, are connected by a rigid bond and carry positive and negative partial charges, respectively. Nonbonded interaction is described by a Lennard-Jones (LJ) interaction and the electrostatic interaction. For the LJ interaction, the following LJ12-5 function type was chosen:
where εW and σW are LJ parameters. The prefactor of the LJ12-5 function is decided to have the minimum value as -εW and to attain zero at rij = σW. The LJ12-5 function is adopted to reproduce the experimental density, surface tension, and dielectric permittivity of water. The LJ interaction is considered only among WO sites.
Research Institute for Interdisciplinary Science (RIIS)