Figure 4.

Upper panel: the radius of gyration, g_r, as a function of frame (1000 frames = 1.21 ps) for trajectories with a total energy of 80,000 cm^–1. Solid line: g_r is averaged over all 154 trajectories calculated for a total energy of 80,000 cm^–1. Dashed line: a selected trajectory that tends toward a spherical shape at 1000 frames. Lower panel: the number of gauche bonds as a function of frame (1000 frames = 1.21 ps) for a trajectory with a total energy of 80,000 cm^–1. Red: N_gauche averaged over all 154 trajectories calculated for a total energy of 80,000 cm^–1. The shaded area shows ±1 standard deviation. Blue: N_gauche for the same selected trajectory as shown in the upper panel.