Figure 2.

Time dependence of the interaction energy between fCNT and iG, E_CiG in the rigid body replica exchange simulations. Note that E_CiG does not match the energies from Figure 1. This is due to rescaling of ε_ij by a factor of 0.1 and also to the transfer to the implicit solvent model. Each curve shows the energy obtained in a given replica from 300 to 600. The arrow shows the point when the interaction between fCNT and iG is the strongest. The configuration corresponding to this time point is next used as a starting configuration in the explicit solvent of all atom calculations.