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Rescaling for Fixed Temperature

Another option of TrapApp is to rescale ion velocities for a fixed temperature. This algorithm is quite simple--- after each finite difference propagation, the temperature of the ionsgif is calculated and the velocities of the ions are rescaled by the square-root of the ratios of the ion temperature to the desired temperature:

Although this algorithm may initially appear physically unjustified, its effect is simply to keep the ions at constant temperature. Thus, the temperature-scaling option is analogous to achieving constant temperature by placing the configuration in thermal contact with a large reservoir.

Wolfgang Christian
Fri May 12 10:36:01 EDT 1995