Isokinetic energy ensemble

If the coiiplin g parameter (the Bath relaxation constan t in IlyperChem), t, is loo Tight" (<0.1 ps), an isokinetic energy ensemble results rather than an isothermal (microcan on leal) ensemble. The trajectory is then neither canonical or microcan on-ical. You cannot calculate true time-dependent properties or ensemble averages for this trajectory. You can use small values of T for Ih CSC sim ii lalion s ... 

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