Table IV.

Summary of simulations for Model-1: set-1. In all cases the total energy (defined by the Hamiltonian in Eq. 17 of the main paper) is conserved to within a 100th of a kcal/mol. A horizontal line in the table below differentiates the productive simulations from the unproductive ones. Clearly, as the average kinetic energy of the system grows, the propensity for a productive simulation also grows. The transition point in this respect appears to be between an “activation kinetic energy” of 26.11 and 27.58 kcal/mol. Note that this is the amount of energy provided to the entire system and not just the reaction coordinate. Also note that the system potential energy is higher (and hence less stable) for the unproductive simulations. This aspect is also noted from Fig. 13i.

System Nuclear Kinetic Energy (Average ± RMS)		System Potential Energya (Average ± RMS)	Hydrogen Transfer?
Kelvinb	kcal/mol	kcal/mol
175.72 ± 26.05	25.67 ± 3.81	33.31 ± 7.08	No
178.74 ± 28.12	26.11 ± 4.11	33.07 ± 6.82	No
188.74 ± 35.24	27.57 ± 5.15	25.70 ± 9.11	Yes
192.08 ± 34.41	28.06 ± 5.03	25.72 ± 8.71	Yes
193.19 ± 39.60	28.22 ± 5.78	25.38 ± 9.14	Yes
197.82 ± 42.77	28.89 ± 6.25	25.99 ± 8.35	Yes
198.56 ± 42.38	29.00 ± 6.19	23.86 ± 7.90	Yes
198.83 ± 46.37	29.04 ± 6.77	26.29 ± 9.41	Yes
199.24 ± 43.57	29.10 ± 6.36	25.24 ± 8.37	Yes
200.93 ± 43.12	29.35 ± 6.30	24.41 ± 7.90	Yes

^aPotential energy change during the simulation. Note the larger potential energy change for the unproductive simulations. This is also witnessed in Fig. 13i where the unproductive runs show higher potential energy.

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