Table V.

Summary of simulations for Model-1: set-2. A horizontal line differentiates the productive simulations from the unproductive ones. A higher kinetic energy is essential to overcome the hydrogen bond constraint. As in Set-1, the increase in average kinetic energy of the system supports greater propensity for a productive simulation. The transition point in this respect appears to be between 36.98 and 38.32 kcal/mol (higher than that for Set-1). Also note that the system potential energy is higher (and hence less stable) for the unproductive simulations here.

System Nuclear Kinetic Energy (Average ± RMS)		System Potential Energya (Average ± RMS)	Hydrogen Transfer?
Kelvinb	kcal/mol	kcal/mol
235.15 ± 40.47	34.35 ± 5.91	38.83 ± 9.74	No
239.95 ± 43.25	35.05 ± 6.32	40.88 ± 10.31	No
250.31 ± 51.06	36.56 ± 7.46	40.45 ± 10.29	No
251.47 ± 53.96	36.73 ± 7.88	40.51 ± 10.24	No
253.08 ± 47.81	36.96 ± 6.98	41.74 ± 10.85	No
253.08 ± 45.29	36.96 ± 6.62	39.78 ± 10.12	No
253.18 ± 58.35	36.98 ± 8.52	39.86 ± 10.26	No
262.37 ± 51.25	38.32 ± 7.49	35.76 ± 10.01	Yes
264.96 ± 65.51	38.70 ± 9.57	35.89 ± 8.88	Yes
274.02 ± 85.98	40.02 ± 12.56	38.42 ± 9.85	Yes

^aPotential energy change during the simulation. As already noted in Table IV, the unproductive simulations have a higher potential energy compared to the productive ones. In addition, the productive simulations here have an average potential energy that is roughly 10–13 kcal/mol higher as compared to the ones in Table IV. These aspects are also witnessed in Fig. 13ii.

^bComputed from the nuclear kinetic energy using the equipartition theorem (3/2(N−1)kT).