Speed up of dynamic observables in coarse-grained molecular-dynamics simulations of unentangled polymers

Journal of Chemical Physics

Volumn 123, Issue 9, 2005, Pages

  Depa, Praveen K ^a   Maranas, Janna K ^a  

^a The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COARSE-GRAINED MODELS; CONSTANT FACTORS; INTERMOLECULAR ATTRACTION;

ACCELERATION; CALCULATIONS; ROBUSTNESS (CONTROL SYSTEMS);

MOLECULAR DYNAMICS;

EID: 24944566299     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1997150     Document Type: Article

References (29)

1. J. Baschnagel K. Binder, P. Doruker, A. A. Gusev, O. Hahn, K. Kremer, W. L. Mattice, F. Müller-Plathe, M. Murat, W. Paul, S. Santos, U. W. Suter, and V. Tries, Adv. Polym. Sci. 152, 41 (2000).
2. K. Kremer and F. Müller-Plathe, MRS Bull. 26, 205 (2001).
3. W. Tschöp, K. Kremer, J. Batoulis, T. Bürger, and O. Hahn, Acta Polym. 41, 61 (1998).
4. W. Tschöp, K. Kremer, J. Batoulis, T. Bürger, and O. Hahn, Acta Polym. 41, 75 (1998).
5. C. F. Abrams and K. Kremer, Macromolecules 36, 260 (2003).
6. P. Doruker and W. L. Mattice, Macromol. Theory Simul. 8, 463 (1999).
7. H. Fukunaga, J. Takimoto, and M. Doi, J. Chem. Phys. 116, 8183 (2002).
8. R. L. C. Akkermans and W. J. Briels, J. Chem. Phys. 114, 1020 (2001).
9. S. O. Nielsen, C. F. Lopez, G. Srinivas, and M. L. Klein, J. Chem. Phys. 119, 7043 (2003).
10. J. T. Padding and W. J. Briels, J. Chem. Phys. 115, 2846 (2001).
11. J. T. Padding and W. J. Briels, J. Chem. Phys. 117, 925 (2002).
12. R. L. C. Akkermans and W. J. Briels, J. Chem. Phys. 113, 6409 (2000).
13. C. F. Lopez, P. B. Moore, J. C. Shelley, M. Y. Shelley, and M. L. Klein, Comput. Phys. Commun. 147, 1 (2002).
14. C. F. Lopez, P. B. Moore, J. C. Shelley, M. Y. Shelley, and M. L. Klein, J. Phys.: Condens. Matter 14, 9431 (2002).
15. I. Whitehead, C. M. Edge, and J. W. Essex, J. Comput. Chem. 22, 1622 (2001).
16. A. F. Voter, J. Chem. Phys. 106, 4665 (1997).
17. A. F. Voter, F. Montalenti, and T. C. Germann, Annu. Rev. Mater. Res. 32, 321 (2002).
18. J. K. Maranas, M. Modello, G. S. Grest, S. K. Kumar, P. G. Debenedetti, and W. W. Graessley, Macromolecules 31, 6991 (1998).
19. H. Andersen, J. Comput. Chem. 52, 24 (1983).
20. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984).
21. W. Paul and G. D. Smith, Rep. Prog. Phys. 67, 1117 (2004).
22. W. Paul, G. D. Smith, and D. Y. Yoon, Macromolecules 30, 7772 (1997).
23. V. A. Harmandaris, V. G. Mavrantzas, and D. N. Theodorou, Macromolecules 31, 7934 (1998).
24. M. Mondello, G. S. Grest, E. B. Webb, III, and P. Peczak, J. Chem. Phys. 109, 798 (1998).
25. D. S. Pearson, G. Ver Strate, E. Von Meerwall, and F. C. Schilling, Macromolecules 20, 1133 (1987).
26. C. R. Bartels, B. Crist, and W. M. Graessley, Macromolecules 17, 2702 (1984).
27. G. Williams and D. C. Watts, Trans. Faraday Soc. 66, 88 (1970).
28. M. Aichele, Y. Gebremichael, F. W. Starr, J. Baschnagel, and S. C. Glotzer, J. Chem. Phys. 119, 5290 (2003).
29. H. Meyer, O. Biermann, R. Faller, D. Reith, and F. Müller-Plathe, J. Chem. Phys. 113, 6264 (2000).