A rigid core-flexible chain model for mesogenic molecules in molecular dynamics simulations of liquid crystals

Journal of Chemical Physics

Volumn 105, Issue 16, 1996, Pages 7097-7110

  La Penna, Giovanni ^a   Catalano, Donata ^a   Veracini, Carlo Alberto ^a  

^a UNIVERSITY OF PISA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000580228     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472512     Document Type: Article

References (50)

1. The Molecular Dynamics of Liquid Crystals NATO ASI Series C, edited by G. R. Luckhurst and C. A. Veracini (Kluwer Academic, Dordrecht, 1994), Vol. 431.
2. Computer Simulation in Chemical Physics, NATO ASI Series C, edited by M. P. Allen and D. J. Tildesley (Kluwer Academic, Dordrecht, 1993), Vol. 397;
3. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987);
4. Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications, edited by W. F. van Gunsteren, P. K. Weiner, and A. J. Wilkinson (ESCOM, Leiden, 1993).
5. D. Demus, Liquid Cryst. 5, 75 (1989).
6. D. Grasso, C. Gandolfo, S. Fasone, and C. La Rosa, Mol. Cryst. Liquid Cryst. 221, 85 (1992).
7. R. Berardi, A. P. J. Emerson, and C. Zannoni, J. Chem. Soc. Faraday Trans. 89, 4069 (1993).
8. G. R. Luckhurst, R. A. Stephens, and R. W. Phippen, Liq. Cryst. 8, 451 (1990);
9. A. J. Emerson, G. R. Luckhurst, and S. G. Whatling, Mol. Phys. 82, 112 (1994).
10. A. V. Komolkin, A. Laaksonen, and A. Maliniak, J. Chem. Phys. 101, 4103 (1994).
11. I. Ono and S. Kondo, Bull. Chem. Soc. Jpn. 66, 633 (1993).
12. C. W. Cross and B. M. Fung, J. Chem. Phys. 101, 6839 (1994).
13. K. Nicklas, P. Bopp, and J. Brickmann, J. Chem. Phys. 101, 3157 (1994).
14. J. G. Gay and B. J. Berne, J. Chem. Phys. 74, 3316 (1981).
15. E. De Miguel, L. F. Rull, M. K. Chalam, and K. E. Gubbins, Mol. Phys. 74, 405 (1991).
16. J. Alejandre, J. W. Emsley, D. J. Tildesley, and P. Carlson, J. Chem. Phys. 101, 7027 (1994).
17. J. M. Briggs, T. Matsui, and W. L. Jorgensen, J. Comput. Chem. 11, 958 (1990);
18. W. L. Jorgensen, E. R. Laird, T. B. Nguyen, and J. Tirado-Rives, ibid. 14, 206 (1993).
19. J.-P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys. 23, 327 (1977).
20. S. J. Weiner, P. A. Kollman, D. A. Case, U. C. Singh, C. Ghio, G. Alagona, S. Profeta, and P. Weiner, J. Am. Chem. Soc. 106, 765 (1984).
21. INSIGHT II, 1991. BIOSYM Technologies Inc.
22. P. Dauber-Osguthorpe, V. A. Roberts, D. J. Osguthorpe, J. Wolff, M. Geuest, and A. T. Hagler, Proteins: Structure, Function and Genetics 4, 31 (1988).
23. H. B. Bürgi and J. D. Dunitz, Helv. Chim. Acta 53, 1748 (1970).
24. M. P. Allen, Mol. Phys. 52, 717 (1984).
25. D. Fincham, CCP5 Q. 2, 6 (1981).
26. G. La Penna, E. K. Foord, J. W. Emsley, and D. J. Tildesley, J. Chem. Phys. 104, 233 (1996).
27. H. Goldstein, Classical Mechanics, 2nd ed. (Addison-Wesley, New York, 1980).
28. R. Hashim, G. R. Luckhurst, and S. Romano, Mol. Phys. 56, 1217 (1985).
29. M. E. Rose, Elementary Theory of Angular Momentum (Wiley, New York, 1957).
30. P. Delord and G. Malet, Mol. Cryst. Liquid Cryst. 27, 231 (1974).
31. D. Frenkel and B. M. Mulder, Mol. Phys. 55, 1171 (1985).
32. C.-D. Poon, C. M. Wooldridge, and B. M. Fung, Mol. Cryst. Liquid Cryst. 157, 303 (1988).
33. C. J. R. Counsell, J. W. Emsley, G. R. Luckhurst, and H. S. Sachdev, Mol. Phys. 63, 33 (1988).
34. C. Forte, C. Gandolfo, M. Geppi, and C. A. Veracini, Mol. Cryst. Liquid Cryst. 266, 213 (1995).
35. S. Hsi, H. Zimmermann and Z. Luz, J. Chem. Phys. 69, 4126 (1978);
36. N. Boden, R. J. Bushby, and L. D. Clark, Mol. Phys. 26, 1683 (1979);
37. J. W. Emsley, in Nuclear Magnetic Resonance of Liquid Crystals, NATO ASI Series C, edited by J. W. Emsley (Kluwer Academic, Dordrecht, 1983), Vol. 141;
38. G. Q. Cheng and R. Y. Dong J. Chem. Phys. 89, 3308 (1988).
39. S. J. Picken, W. F. van Gunsteren, P. T. van Duijnen, and W. H. De Jeu, Liquid Cryst. 6, 357 (1989).
40. F. Noack, Mol. Cryst. Liquid Cryst. 113, 247 (1984).
41. R. M. Richardson, A. J. Leadbetter, and J. C. Frost, Mol. Phys. 45, 1163 (1982).
42. G. J. Krüger, Phys. Rep. 82, 229 (1982).
43. R. Tarroni and C. Zannoni, J. Chem. Phys. 95, 4550 (1991).
44. G. Agostini, P. L. Nordio, G. Rigatti, and U. Segre, Atti Accad. Naz. Lincei, Ser. 8, 13, 1 (1975).
45. P. L. Nordio, G. Rigatti, and U. Segre, J. Chem. Phys. 56, 2117 (1972).
46. R. R. Void and R. L. Void, J. Chem. Phys. 88, 1443 (1988).
47. R. Y. Dong, L. Friesen, and G. M. Richards, Mol. Phys. 81, 1017 (1994).
48. A. Ferrarini, L. Nordio, and G. J. Moro, Mol. Cryst. Liquid Cryst. 198, 159 (1991).
49. R. J. Wittebort and A. Szabo, J. Chem. Phys. 69, 1722 (1978).
50. A. Szabo, J. Chem. Phys. 81, 150 (1984).