Skip to main content
. Author manuscript; available in PMC: 2012 Oct 17.
Published in final edited form as: J Am Chem Soc. 2008 Apr 16;130(19):6145–6158. doi: 10.1021/ja710366c

Figure 3.

Figure 3

Normalized average vector time correlation function for Val24 Cα to Hα position for constant energy trajectories solvated with TIP4P-Ew and TIP3P. The TIP3P model (blue) shows a dramatically faster decay for all vector time correlation functions relative to TIP4P-Ew (red), and we present this as an example. The inset presents example time correlation functions along with the triple exponential fits used in this study on a logarithmic y-axis to evaluate convergence. Presented are Val24 Cα to Hα, and Ala21 Hβ1 to Asp23 HN as an example of a pair used for the relaxation experiment predictions and the ROESY peak predictions, respectively.