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

An anisotropic polarizable water model has been constructed using atomic polarizabilities of oxygen and hydrogen and the SPC molecular mechanics force field. The presence of polarizable interaction sites on all atoms allows treatment of dipole-dipole interactions between bonded atoms and simplifies the incorporation of polarization treatments into existing molecular mechanics force fields. The resulting many-body potential yields the correct dipole moments for the water monomer and dimer as well as molecules in the bulk. Furthermore, the model predicts structures, energies, and dynamical behavior for bulk water which are in good agreement with experimental findings.