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. Author manuscript; available in PMC: 2009 Jan 28.
Published in final edited form as: J Chem Theory Comput. 2008 Oct 14;4(10):1669–1680. doi: 10.1021/ct8002173

Figure 8.

Figure 8

Thermodynamic properties of a box of 512 SPC/E water molecules revealing Langevin artifacts. Formulas for the density (ρ), heat of vaporization (ΔHvap), and heat capacity (Cp) can be found in work by Jorgensen and Jenson43 (note that the polarization energy correction18 is invoked in computing ΔHvap). Solid black lines extending from the right border indicate the values of each quantity if a nonrepeating sequence of Langevin forces is used; dashed lines indicate experimental results for water at 298 K. Error bars are obtained from four indpendent simulations.