Coarse Grained-to-Atomistic Mapping Algorithm: A Tool for Multiscale Simulations

Multiscale Simulation Methods for Nanomaterials

Volumn , Issue , 2007, Pages 73-88

  Nielsen, Steven O ^a   Ensing, Bernd ^b   Moore, Preston B ^c   Klein, Michael L ^d  

^a UNIVERSITY OF TEXAS AT DALLAS   (United States)

^b UNIVERSITY OF AMSTERDAM   (Netherlands)

^c UNIVERSITY OF THE SCIENCES   (United States)

^d UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

Conjugate gradient algorithm; Duel resolution multiscale simulations; Intramolecular bonds and angles

Indexed keywords

EID: 84889833759     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9780470191675.ch5     Document Type: Chapter

References (14)

1. Nielsen, S. O.; Lopez, C. F.; Srinivas, G.; Klein, M. L. J. Phys. Condens. Matter, 2004, 16: R481.
2. Ortiz, V.; Nielsen, S. O.; Klein, M. L.; Discher, D. E. J. Polym. Sci. B Polym. Phys., 2006, in press.
3. Ortiz, V.; Nielsen, S. O.; Discher, D. E.; Klein, M. L.; Lipowsky, R.; Shillcock, J. J. Phys. Chem. B, 2005, 109: 17708.
4. Izvekov, S.; Voth, G. A. J. Chem. Phys., 2005, 123: 134105.
5. Izvekov, S.; Violi, A.; Voth. G. A. J. Phys. Chem. B, 2005, 109: 17019.
6. Izvekov, S.; Voth, G. A. J. Phys. Chem. B, 2005, 109: 2469.
7. Queyroy, S.; Neyertz, S.; Brown, D.; Müller-Plathe, F. Macromolecules, 2004, 37:7338.
8. Praprotnik, M.; Delle Site, L.; Kremer, K. J. Chem. Phys., 2005, 123: 224106.
9. Neri, M.; Anselmi, C.; Cascella, M.; Maritan, A.; Carloni, P. Phys. Rev. Lett., 2005, 95: 218102.
10. Abrams, C. F. J. Chem. Phys., 2005, 123: 234101.
11. Taylor, C. J.; Kriegman, D. J. Minimization on the Lie Group SO(3) and Related Manifolds, Tech. Rep. 9405, Center for Systems Science, Department of Electrical Engineering, Yale University, New Haven, CT, April 1994.
12. Smith, S. Geometric optimization methods for adaptive filtering, Ph.D. dissertation, Division of Applied Sciences, Harvard University, Cambridge MA, September 1993.
13. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes, Cambridge University Press: New York, 1992.
14. Nielsen, S. O.; Lopez, C. F.; Srinivas, G.; Klein, M. L. J. Chem. Phys., 2003, 119:7043.