Multiscale coarse graining of liquid-state systems

Journal of Chemical Physics

Volumn 123, Issue 13, 2005, Pages

  Izvekov, Sergei ^a   Voth, Gregory A ^a  

^a UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COARSE GRAINING; FORCE MATCHING METHODS;

ATOMIC BEAMS; COMPUTER SIMULATION; METHANOL; THERMODYNAMICS;

MOLECULAR STRUCTURE;

METHANOL; WATER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION;

COMPUTER SIMULATION; METHANOL; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; WATER;

EID: 33644929350     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2038787     Document Type: Article

References (44)

1. B. Smit, K. Esselink, P. A. J. Hilbers, N. M. van Os, L. A. M. Rupert, and I. Szleifer, Langmuir 9, 9 (1993).
2. T. Head-Gordon and F. H. Stillinger, J. Chem. Phys. 98, 3313 (1993).
3. B. J. Palmer and J. Liu, Langmuir 12, 746 (1996).
4. R. Goetz and R. J. Lipowsky, J. Chem. Phys. 108, 7397 (1998).
5. J. C. Shelley and M. Y. Shelley, Curr. Opin. Colloid Interface Sci. 5, 101 (2000).
6. H. Meyer, O. Biermann, R. Faller, D. Reith, and F. Müller-Plathe, J. Chem. Phys. 113, 6264 (2000).
7. S. Garde and H. S. Ashbaugh, J. Chem. Phys. 115, 977 (2001).
8. J. C. Shelley, M. Y. Shelley, R. C. Reeder, S. Bandyopadhyay, and M. L. Klein, J. Phys. Chem. B 105, 4464 (2001).
9. S. Marrink and A. Mark, J. Am. Chem. Soc. 125, 15233 (2003).
10. M. J. Stevens, J. H. Hoh, and T. B. Woolf, Phys. Rev. Lett. 91, 188102 (2003).
11. S. J. Marrink, A. H. de Vries, and A. E. Mark, J. Phys. Chem. B 108, 750 (2004).
12. T. Murtola, E. Falck, M. Patra, M. Karttunen, and I. Vattulainena, J. Chem. Phys. 121, 9156 (2004).
13. S. Izvekov and G. A. Voth, J. Phys. Chem. B 109, 2469 (2005).
14. B. Forrest and U. Suter, J. Chem. Phys. 102, 7256 (1995).
15. S. Izvekov, M. Parrinello, C. J. Burnham, and G. A. Voth, J. Chem. Phys. 120, 10896 (2004).
16. S. Izvekov and G. A. Voth, J. Phys. Chem. B 109, 6573 (2005).
17. T. D. Hone, S. Izvekov, and G. A. Voth, J. Chem. Phys. 122, 54105 (2005).
18. F. Ercolessi and J. B. Adams, Europhys. Lett. 26, 583 (1994).
19. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
20. P. Tangney and S. Scandolo, J. Chem. Phys. 117, 8898 (2002).
21. C. L. Lawson and R. J. Hanson, Solving Least Squares Problems (Prentice-Hall, Englewood Cliffs, NJ, 1974).
22. C. De Boor, Practical Guide to Splines (Springer, New York, 1978).
23. T. R. Forester and W. Smith, DL_POLY user manual, CCLRC, Daresbury Laboratory, Daresbury, Warrington, UK, 1995.
24. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic, San Diego, 1996).
25. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
26. R. Walser, A. E. Mark, W. F. van Gunsteren, M. Lauterbach, and G. Wipff, J. Chem. Phys. 112, 10450 (2000).
27. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
28. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
29. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
30. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
31. P. L. Silvestrelli and M. Parrinello, J. Chem. Phys. 111, 3572 (1999).
32. S. Izvekov and G. Voth, J. Chem. Phys. 116, 10372 (2002).
33. J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, and G. Galli, J. Chem. Phys. 120, 300 (2004).
34. D. Asthagiri, L. R. Pratt, and J. D. Kress, Phys. Rev. E 68, 041505 (2003).
35. I.-F. W. Kuo, C. J. Mundy, M. J. McGrath et al., J. Phys. Chem. B 108, 12990 (2004).
36. J. VandeVondele, F. Mohamed, M. Krack, J. Hütter, M. Sprik, and M. Parrinello, J. Chem. Phys. 122, 014515 (2005).
37. P. H.-L. Sit and N. Marzari, J. Chem. Phys. 122, 204510 (2005).
38. A. K. Soper, Chem. Phys. 258, 121 (2000).
39. J. L. Finney, J. Mol. Liq. 90, 303 (2001).
40. M. W. Johnson, E. Sándor, and E. Arzi, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B31, 1998 (1975).
41. W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. 118, 11225 (1996).
42. NIST Chemistry WebBook, NIST Standard Reference Database Number 69, 20899, edited by, P. J. Linstrom, and, W. G. Mallard, NIST, Gaithersburg, MD, 2003 http://webbook.nist.gov
43. R. D. Goodwin, J. Phys. Chem. Ref. Data Monogr. 16, 799 (1967).
44. CRC Handbook of Chemistry and Physics, 85th ed., edited by, D. R. Lide, (CRC, Boca Raton, FL, 2004).