On the relative merits of flexible versus rigid models for use in computer simulations of molecular liquids

Chemical Physics Letters

Volumn 250, Issue 1, 1996, Pages 19-24

  Tironi, Ilario G ^a   Brunne, Roger M ^b   Van Gunsteren, Wilfred F ^a  

^a ETH ZURICH   (Switzerland)

^b BAYER AG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 16144366229     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(95)01434-9     Document Type: Article

References (35)

1. [1] M.P. Allen and D.J. Tildesley, Computer simulation of liquids (Oxford Univ. Press, Oxford, 1987).
2. [2] H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren and J. Hermans, in: Intermolecular forces, ed. B. Pullman (Reidel, Dordrecht, 1981) p. 331.
3. [3] W.L. Jorgensen, J. Chem. Phys. 77 (1982) 4516.
4. [4] W. Dietz and K. Heinzinger, Ber. Bunsenges. Physik. Chem. 88 (1984) 543.
5. [5] H. Liu, F. Müller-Plathe and W.F. van Gunsteren, J. Am. Chem. Soc. 117 (1995) 4363.
6. [6] P.F.W. Stouten and J. Kroon, J. Mol. Struct. 177 (1988) 467.
7. [7] I.G. Tironi and W.F. van Gunsteren, Mol. Phys. 83 (1994) 381.
8. [8] P.E. Smith and W.F. van Gunsteren, Chem. Phys. Letters 215 (1993) 315.
9. [9] P.E. Smith and W.F. van Gunsteren, J. Chem. Phys. 100 (1994) 3169.
10. [10] W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey and M.L. Klein, J. Chem. Phys. 79 (1983) 926.
11. [11] M. Sprik and M.L. Klein, J. Chem. Phys. 89 (1988) 7556.
12. [12] A. Wallqvist and B.J. Berne, J. Phys. Chem. 97 (1993) 13841.
13. [13] S.W. Rick, S.J. Stuart and B.J. Berne, J. Chem. Phys. 101 (1994) 6141.
14. [14] A. Warshel and M. Levitt, J. Mol. Biol. 103 (1976) 227.
15. [15] M.J. Field, in: Computer simulation of biomolecular systems, Vol. 2, eds W.F. van Gunsteren, P.K. Weiner and A.J. Wilkinson (Escom, Leiden, 1993) p. 82.
16. [16] R. Car and M. Parrinello, Phys. Rev. Letters 55 (1985) 2471.
17. [17] K. Laasonen, M. Sprik, M. Parrinello and R. Car, J. Chem. Phys. 99 (1993) 9080.
18. [18] D. Chandler and P.G. Wolynes, J. Chem. Phys. 74 (1981) 4078.
19. [19] S.R. Billeter, P.M. King and W.F. van Gunsteren, J. Chem. Phys. 100 (1994) 347.
20. [20] M. Tuckerman and B.J. Berne, J. Chem. Phys. 97 (1992) 1990.
21. [21] D.D. Humphreys, R.A. Friesner and B.J. Berne, J. Phys. Chem. 98 (1994) 6885.
22. [22] J.L. Scully and J. Hermans, Mol. Sim. 11 (1993) 67.
23. [23] M. Watanabe and M. Karplus, J. Chem. Phys. 99 (1993) 8063.
24. [24] C. Mundy, J.I. Siepmann and M.L. Klein, J. Chem. Phys. 102 (1995) 3376.
25. [25] A. Wallqvist and O. Teleman, Mol. Phys. 74 (1991) 515.
26. [26] O. Telemann, B. Jönsson and S. Engström, Mol. Phys. 60 (1987) 193.
27. [27] C.D. Berweger, W.F. van Gunsteren and F. Müller-Plathe, Chem. Phys. Letters 232 (1995) 85.
28. [28] H.J. C. Berendsen, J.P. M. Postma, W.F. van Gunsteren, A. DiNola and J.R. Haak, J. Chem. Phys. 81 (1984) 3684.
29. [29] W.F. van Gunsteren and H.J.C. Berendsen, Groningen molecular simulation (GROMOS) library manual (Biomos, Groningen 1987).
30. [30] L.X. Dang and B.M. Pettitt, J. Phys. Chem. 91 (1987) 3349.
31. [31] J. Anderson, J.J. Ullo and S. Yip, J. Chem. Phys. 87 (1987) 1726.
32. [32] J.-L. Barrat and I.R. McDonald, Mol. Phys. 70 (1990) 535.
33. [33] S.-B. Zhu, S. Yao, J.-B. Zhu, S. Singh and G.W. Robinson, J. Phys. Chem. 95 (1991) 6211.
34. [34] P.E. Smith and W.F. van Gunsteren, Mol. Sim. (1995), in press.
35. [35] R.C. Weast, Handbook of chemistry and physics (CRC Press, Boca Raton, 1975).