Equation of state of the energy landscape of SPC/E water

The contributions to the thermodynamics of liquid SPC/E water from its inhe rent structures have been determined over a broad range of temperature and density (220-500 K, 0.8-1.25 g/cm(3)). Molecular dynamics simulations of sh ifted-force SPC/E water give a retracing locus of density maxima in the equ ilibrium liquid with a retracing point at ca. 275 K and -200 bar, showing t hat over a large range of temperature and pressure the inherent structures correspond to a liquid with negative thermal expansion. Both the pressure a nd potential energy in the inherent structures show a strong dependence on the temperature of the liquid from which the mechanically stable packings a re generated. The potential energy of the inherent structures also shows a striking behavior at low temperatures, attaining lower energies than the gr ound states of pure crystalline forms. This contrasts with simple molecular liquids having no orientation-dependent interactions and suggests novel mi croscopic interpretations for a number of water's anomalous properties, suc h as the polyamorphic transition between its glassy phases, and a fragile-t o-strong transition as the liquid is supercooled to its vitreous form.