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Simulations with the Wasser program

The preceding sections explained the basic physics and chemistry of water and the Wasser simulation program. The following sections describe specific simulations and their analysis. In each section, the system settings are given at the beginning and questions asked at the end. The settings can be varied or altered at any time. If no specific configuration is listed to start with, be sure to start with an equilibrated one. After a parameter is changed (P,T or ) the system must be allowed to equilibrate. The time required for equilibration depends on the system size and the settings. For a system consisting of 27 water molecules, a temperature of 298K, and a density of (NVT--ensemble) the simulation needs approximately ten thousand simulation steps (shown on the display as elapsed time in femtoseconds -- one timestep per femtosecond ()) to come to equilibrium.





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Next: The hydrogen bond Up: No Title Previous: The SPC water