Figure 2.

Evolution of g^calc_iso along the MD-1 trajectory. Each data point is the average of g^calc_iso for 10 individual structures. Shaded regions denote the standard deviation. Before the equilibration run starting at 2000 ps, an initialization step was done. Experimental g_iso for PTMA (red) and its monomer (magenta) in the solution state equal to 2.0064 and 2.0058, respectively, and are denoted by dashed lines.