Reproduction of Condensed Phase Phenomena with TIP4P/2005 Water

A joint project with Ian Harreschou reproducing the findings of Abascal and Vega on the TIP4P/2005 general purpose rigid four-site water model. We used LAMMPS to compute density, expansivity, isothermal compressibility, liquid-phase pair distribution function, self-diffusion coefficient, the L-Ih polymorph phase equilibrium line, heat capacity, and a high pressure equation of state across a wide range of thermodynamic conditions.