Coarse graining of nonbonded inter-particle potentials using automatic simplex optimization to fit structural properties

@inproceedings{Meyer2000CoarseGO,
  title={Coarse graining of nonbonded inter-particle potentials using automatic simplex optimization to fit structural properties},
  author={Hendrik Meyer and Oliver Biermann and Roland Faller and Dirk Reith and Florian M{\"u}ller-Plathe},
  year={2000}
}
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered in molecular dynamics simulations is reduced while conserving as many properties of the original substance as possible. We address the problem of finding nonbonded interaction parameters which reproduce structural properties from experiment or atomistic… CONTINUE READING
9 Citations
11 References
Similar Papers

References

Publications referenced by this paper.
Showing 1-10 of 11 references

J. Chem. Phys

  • J. Chem. Phys
  • 2000

Numerical Recipes in C: The Art of Scientific Computing ͑Cambridge University Press

  • H Press, S A Teukolsky, W T Vetterling, B P Flannery
  • Numerical Recipes in C: The Art of Scientific…
  • 1992

Computer Simulation of Liquids ͑Oxford Science

  • M Allen, D Tildesley
  • Computer Simulation of Liquids ͑Oxford Science
  • 1987

455 ͑1999͒. 17 S. Njo, W. van Gunsteren, and F. Müller-Plathe

  • A Eilhard, W Zirkel, +5 authors Buchenau
  • 455 ͑1999͒. 17 S. Njo, W. van Gunsteren, and F. M…
  • 1819

Phys. Rev. B J. Comput. Chem

  • Della Valle, D Gazzillo, R Faller, H Schmitz, O Biermann, F Müller-Plathe
  • Phys. Rev. B J. Comput. Chem
  • 1369

Adv. Polym. Sci. J. Chem. Phys

  • J Baschnagel, K Binder, +10 authors V Tries
  • Adv. Polym. Sci. J. Chem. Phys

J. Mod. Phys. C

  • M Espanol, I Serrano, Zuniga
  • J. Mod. Phys. C

J. Phys. Chem. B

  • O Meyer, F Hahn, Müller-Plathe
  • J. Phys. Chem. B

Macromolecules

  • K Paul, K Binder, D Kremer, Heermann
  • Macromolecules

Macromolecules J. Phys. Chem. B J. Chem. Phys

  • P Doruker, W Mattice, R Groot, P Warren
  • Macromolecules J. Phys. Chem. B J. Chem. Phys

Similar Papers

Loading similar papers…