. Author manuscript; available in PMC: 2014 Feb 5.

Published in final edited form as: J Phys Chem B. 2012 Aug 17;116(34):10145–10164. doi: 10.1021/jp3015047

TABLE VIII.

Summary of simulations for Model-2: set-3. The behavior of the average system potential energy for the unproductive simulations relative to the productive trajectories is similar to that noted in Model-1.

System Nuclear Kinetic Energy (Average ± RMS)		System Potential Energy^a (Average ± RMS)	Transfer?

Kelvin^b	kcal/mol	kcal/mol

163.13 ± 11.57	1056.64 ± 74.95	768.98 ± 83.86	No
163.13 ± 11.47	1056.66 ± 74.31	772.57 ± 82.60	No
163.15 ± 11.37	1056.80 ± 73.66	770.60 ± 82.30	No
163.36 ± 11.59	1058.17 ± 75.06	775.56 ± 84.66	No
163.90 ± 11.35	1061.66 ± 73.54	769.31 ± 81.75	Yes
163.96 ± 11.25	1062.00 ± 72.89	764.42 ± 79.69	No
164.11 ± 11.45	1063.01 ± 74.14	775.74 ± 83.86	No
164.43 ± 11.47	1065.08 ± 74.29	775.64 ± 84.35	No
164.47 ± 11.45	1065.31 ± 74.19	773.27 ± 83.68	No
164.69 ± 10.92	1066.75 ± 70.75	779.44 ± 79.64	No

Potential energy change during the simulation

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