When building polymer systems
for long term dynamic simulations it is important to generate a polymer
structure as close to the equilibrium structure for the system as possible
in order to reduce the simulation time necessary for the system to reach
equilibrium and generate the valid simulations we are looking for.
Current methods for generating polymer systems, especially dendrimeric
or hyper-branched systems, are either time consuming, minimizing each generation
before adding the next monomer, or give high energy overlaps that require
large equilibration times.
The continuous configurational Boltzmann biased direct Monte Carlo(CCBB-DMC) method generates an ensemble of relatively low energy structures without high energy overlaps through a series of randomly chosen torsion angles weighted by the torsion energy function and the local Van der Waals environment of the torsional clusters. From this ensemble can be chosen a series of polymer structures to be used as starting points for long term dynamics simulations, thus reducing the time necessary for the system to equilibrate and return valid results.