AN ANISOTROPIC POLARIZABLE WATER MODEL - INCORPORATION OF ALL-ATOM POLARIZABILITIES INTO MOLECULAR MECHANICS FORCE-FIELDS

An anisotropic polarizable water model has been constructed using atom ic polarizabilities of oxygen and hydrogen and the SPC molecular mecha nics force field. The presence of polarizable interaction sites on all atoms allows treatment of dipole-dipole interactions between bonded a toms and simplifies the incorporation of polarization treatments into existing molecular mechanics force fields. The resulting many-body pot ential yields the correct dipole moments for the water monomer and dim er as well as molecules in the bulk. Furthermore, the model predicts s tructures, energies, and dynamical behavior for bulk water which are i n good agreement with experimental findings.