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Switch for Equilibration

If TRUE, the atom velocities are rescaled during each integration step by the instantaneous temperature T of the system to the ``target temperature'' ${T}_{\rm target}$ with ``coupling time constant'' $\tau_T$ [6, p. 132]:

{v}_{new} = {v}_{old} \times \sqrt{
1.0 + ({T}_{\rm target}/T-1.0)*(\Delta t/\tau_T)

This procedure is described in more detail in [2]. There is no option for rescaling atom temperatures individually, or for rescaling or averaging temperature over time intervals other than the integration time step interval.

Helmut Heller