Dense orientationally ordered states of a single semiflexible macromolecule: an expanded ensemble Monte Carlo simulation.

@article{Martemyanova2005DenseOO,
  title={Dense orientationally ordered states of a single semiflexible macromolecule: an expanded ensemble Monte Carlo simulation.},
  author={Julia A Martemyanova and Mikhail R Stukan and Victor A. Ivanov and Marcus M{\"u}ller and Wolfgang Paul and K. Binder},
  journal={The Journal of chemical physics},
  year={2005},
  volume={122 17},
  pages={174907}
}
Using a coarse-grained model we perform a Monte Carlo simulation of the state behavior of an individual semiflexible macromolecule. Chains consisting of N = 256 and 512 monomer units have been investigated. A recently proposed enhanced sampling Monte Carlo technique for the bond fluctuation model in an expanded ensemble in four-dimensional coordinate space was applied. The algorithm allows one to accelerate the sampling of statistically independent three-dimensional conformations in a dense… CONTINUE READING

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