. 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 VI.

Summary of simulations for Model-2: set-1

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

Kelvin^b	kcal/mol	kcal/mol

164.18 ± 11.12	1063.43 ± 72.01	751.59 ± 74.59	Yes
164.89 ± 11.61	1068.05 ± 75.21	754.44 ± 77.57	Yes
164.94 ± 11.72	1068.38 ± 75.94	752.92 ± 77.73	Yes
165.19 ± 11.23	1069.97 ± 72.72	753.72 ± 74.72	Yes
165.23 ± 11.36	1070.24 ± 73.57	748.38 ± 75.11	Yes
165.29 ± 11.59	1070.67 ± 75.09	752.17 ± 76.48	Yes
165.30 ± 11.53	1070.71 ± 74.66	752.59 ± 77.14	Yes
165.34 ± 11.43	1070.99 ± 74.03	756.45 ± 75.36	Yes
165.39 ± 11.38	1071.28 ± 73.74	747.74 ± 74.43	Yes
165.78 ± 11.89	1073.83 ± 77.04	751.19 ± 77.95	Yes

Potential energy change during the simulation

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