Figure 1.

Sequential process of the intermolecular potential energy function set development in PMFF. The components of intermolecular potential energy function set were dependent on other components of the intermolecular potential energy function. Effective atomic polarizability is dependent on the net atomic charge. The nonbonding potential energy function is developed by parameters determined by atomic partial charge and atomic polarizability. The hydrogen bond potential energy function is developed by parameter determined by net atomic charge and nonbonding parameters. The solvation free energy function is developed by parameters determined by net atomic charge, atomic polarizability, nonbonding parameter, and hydrogen bond parameter.