. 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 VII.

Summary of simulations for Model-2: set-2

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

Kelvin^b	kcal/mol	kcal/mol

164.06 ± 11.22	1062.70 ± 72.69	756.50 ± 75.75	Yes
164.08 ± 11.31	1062.79 ± 73.28	752.22 ± 76.77	Yes
164.31 ± 10.88	1064.26 ± 70.47	749.11 ± 72.69	Yes
164.34 ± 12.10	1064.46 ± 78.36	757.61 ± 80.57	Yes
164.36 ± 11.21	1064.59 ± 72.58	752.90 ± 74.77	Yes
164.58 ± 10.85	1066.03 ± 70.31	758.45 ± 72.98	Yes
164.62 ± 11.70	1066.30 ± 75.81	750.18 ± 77.35	Yes
164.67 ± 11.38	1066.66 ± 73.69	755.29 ± 76.22	Yes
164.82 ± 11.63	1067.63 ± 75.32	758.11 ± 78.13	Yes
165.05 ± 11.45	1069.09 ± 74.19	756.66 ± 77.01	Yes

Potential energy change during the simulation

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