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. Author manuscript; available in PMC: 2012 Dec 1.
Published in final edited form as: J Comput Chem. 2011 Sep 22;32(16):3505–3519. doi: 10.1002/jcc.21939

Figure 2.

Figure 2

Figure 2

Prediction of diffusion coefficients of two solvents using the slope of mean square displacements (MSD) ~ simulation time plot. (a) TIP3P water at 298 K and (b) methanol at 298 K. Left panel: calculated D ~ simulation time plot; right panel: correlation between MSD and simulation time.