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. Author manuscript; available in PMC: 2013 Mar 7.
Published in final edited form as: J Phys Chem B. 2012 Feb 22;116(9):2891–2904. doi: 10.1021/jp2068123

Figure 2. Convergence of MIST and MIE for small molecules.

Figure 2

MD simulations of various small molecules were subsampled to include frames corresponding to shorter simulation times, and the resulting sets of frames were used to compute the MIST (blue lines), and MIE (red lines) approximations. The convergence of first- (dotted line), second- (solid lines), and third-order (dashed lines) approximations is shown. Each line shows the deviation from the same value computed using the full 50-ns trajectory. MIE3 overlaps MIE2 for HOOH and methanol because each system contains only a single torsional term.