Skip to main content
. Author manuscript; available in PMC: 2016 Feb 26.
Published in final edited form as: J Comput Chem. 2012 Mar 27;33(15):1383–1392. doi: 10.1002/jcc.22971

Figure 3. The convergence of ΔE with increased sampling.

Figure 3

The calculated enthalpy of the first hydration site for TIP4P-2005 (magenta) and TIP5P-Ewald (cyan) using different levels of sampling from the 2,000,000 configurations. For the nine points plotted for each water model 100, 250, 500, 1000, 2500, 5000, 10,000, 25,000, and 50,000 samples were taken.