Combined Hartree-Fock quantum mechanical and molecular mechanical molecular dynamics simulations of water at ambient and supercritical conditions

Efforts were made to improve the quantum mechanical/molecular mechanical coupling in the combined ab initio Hartree-Fock quantum mechanical/molecular mechanical molecular dynamics simulations of liquid water. This was done by modifying the molecular mechanical charges used as the perturbation to the quantum mechanical part. The evolution of the water structure from ambient to the supercritical conditions was studied and compared to the available experimental data.