Table 4. Bulk properties of 1024 water molecules simulated in the microcanonical ensemble.

All values are given as averages over 12.5ns blocks of each simulation, with standard deviations.

Property		Conservative		Aggressive
	PMEMD d	SPME	MLE	SPME	MLE
ΔHvap, kcal/mol a	10.89 ± 0.00	10.88 ± 0.00	10.88 ± 0.00	10.88 ± 0.00	10.89 ± 0.00
T, K b	289.07 ± 0.08	289.59 ± 0.14	289.65 ± 0.03	291.72 ± 0.13	291.79 ± 0.17
D, × 10−5 cm2/s c	1.81 ± 0.02	1.83 ± 0.04	1.86 ± 0.05	1.85 ± 0.08	1.83 ± 0.07

^aHeat of vaporization, calculated by ΔH^vap = −⟨E⟩+RT, where E is the mean potential energy, R is the gas constant, and T is the mean temperature

^bMean temperature of the simulation

^cDiffusion coefficient

^dResults obtained using the PMEMD implementation of the SANDER program from the AMBER software package, running SPME with the “Aggressive” parameters, but I^(pm) set uniformly to 4 and g set uniformly to 32