![Isosurface for BPA-PC](images/isoat2.gif) |
We now take a different approach to the simulation of
BPA-PC. We will move into continuous space. This will open up new
possibilities. I introduce a new general model for the simulation of dense macromolecular
systems.It consists of basic ellipsoidal shaped units stringed together
to form chains, including branched and side chains. The ellipsoidal shaped unit can vary
in its principal axes and degenerate to a sphere, allowing for flexible modeling of the
monomer units. In the ellipsoidal model linear polymers are
simulated by rod chains which on the one hand give a realistic excluded
volume region along the backbone of the chain and on the other hand are closer to the
geometric form of the chemical sequence in contrast to a bead in the united-atom model. |