Structure and dynamics of water—molecular dynamics study

We carried out NPT ensemble classical molecular dynamics simulation of water in solid, liquid and gaseous state. The simulations were performed for two density cases—normal (r ¼ 1 g/cm3) and lowered density (r ¼ 0:25 g/cm3), for several values of temperature. The calculated structural and dynamical properties are compared to earlier experimental and simulated results. q 2004 Elsevier B.V. All rights reserved.