The ice/water interface: A molecular dynamics simulation using the simple point charge model

The ice/water interface is investigated using the simple point charge (SPC) model for water. Molecular dynamics simulations at constant NVE demonstrate that the model interface is stable on the time scale of at least 300 ps. The density profile and mean square displacement of molecules are measured, and the results are nearly identical to those obtained earlier using the TIP4P model for water. This is additional evidence that the properties measured in the simulation are intrinsic to the ice/water interface and do not depend on the particular model potentials employed.