Figure 2.

Validation of the IBD method with a prototype bead-spring chain with 45 beads. (a) Root mean-square deviation E_rmsd (Eq. 19) as a function of iteration number showing convergence of the IBD method is given. (b) A reference contact probability matrix is shown. Two different initial states have been considered for testing IBD convergence: (c) initial contact probability for the self-avoiding walk (SAW) in which no bead pairs have attractive interaction and (d) recovered contact probability matrix through IBD starting from the SAW state. Similarly, (e) initial contact probability for the collapsed state in which all bead pairs have attractive interaction, ε = 1, and (f) recovered contact probability matrix through IBD starting with the collapsed state are shown. The abscissa and ordinate represent the bead number along the polymer chain. The color represents the contact probability between the beads μ and ν (see color bar). To see this figure in color, go online.