. 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 III.

Energy conservation summary.

	M̃^a (amu)	Time (ps)	Temp^b (K)	Bath particle^c Kinetic Energy (kcal/mol)	ΔE^d (kcal/mol)
BOMD	700	3.5	234.7	4.6	0.015
	70	1.9	219.2	20.8	0.007

ADMP	700	3.6	224.5	4.6	0.039
	70	1.3	213	20.8	0.015

The mass of the bath degree of freedom.

The temperature is calculated from the kinetic energy of the system.

The Initial kinetic energy provided to the bath degrees of freedom.

ΔE represents the standard deviation of the total energy of the system during the simulation. This indicates the accuracy of the integration performed on Eqs. (3)–(5).