Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

European Physical Journal E

Volumn 28, Issue 2, 2009, Pages 221-229

  Wang, Han ^a,b   Junghans, Christoph ^a   Kremer, Kurt ^a  

^a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

^b PEKING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BODY POTENTIALS; BOLTZMANN METHODS; COARSE-GRAINED; COARSE-GRAINED PARTICLES; COARSE-GRAINED POTENTIALS; COARSE-GRAINING; COMPUTATIONAL TIME; GEOMETRIC CONSTRAINTS; GEOMETRICAL PACKINGS; MULTI-SCALE METHODS; RADIAL DISTRIBUTION FUNCTIONS; SPEED-UP; WATER CLUSTERS; WATER MODELS;

DISTRIBUTION FUNCTIONS;

EID: 60049083996     PISSN: 12928941     EISSN: 1292895X     Source Type: Journal    
DOI: 10.1140/epje/i2008-10413-5     Document Type: Article

References (50)

1. S. Koneshan, J.C. Rasaiah, R.M. Lynden-Bell, S.H. Lee, J. Phys. Chem. B 102, 4193 (1998).
2. M.R. Shirts, V.S. Pande, J. Chem. Phys. 122, 134508 (2005).
3. D. Sebastiani, L. Delle Site, J. Chem. Theor. & Computat. 1, 78 (2005).
4. B. Duenweg, A.J.C. Ladd, Adv. Polym. Sci. 291, 89 (2009).
5. P.J. Hoogerbrugge, J.M.V.A. Koelman, Europhys. Lett. 19, 155 (1992).
6. C. Junghans, M. Praprotnik, K. Kremer, Soft Matter 4, 156 (2008).
7. A.P. Lyubartsev, M. Karttunen, I. Vattulainen, A. Laaksonen, Soft Materials 1, 121 (2002).
8. R. Delgado-Buscalioni, K. Kremer, M. Praprotnik, J. Chem. Phys. 128, 114110 (2008).
9. S. Izvekov, J.M.J. Swanson, G.A. Voth, J. Phys. Chem. B 112, 4711 (2008).
10. J.D. Bernal, R.H. Fowler, J. Chem. Phys. 1, 515 (1933).
11. H.J.C. Berendsen, J.P. Postma, W.F. van Gunsteren, J. Hermans, in Intermolecular Forces, edited by B. Pullman (D. Reidel Publishing Company, Dordrecht, 1981), pp. 331-342.
12. W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, M.L. Klein, J. Chem. Phys. 79, 926 (1983).
13. H.J.C. Berendsen, J.R, Grigera, T.P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
14. M.W. Mahoney, W.L. Jorgensen, J. Chem. Phys. 112, 8910 (2000).
15. B. Guillot, J. Mol. Liquids 101, 219 (2002).
16. A. Baranyai, A. Bartók, A.A. Chialvo, J. Chem. Phys. 124, 074507 (2006).
17. A. Brodsky, Chem. Phys. Lett. 261, 563 (1996).
18. J.L. Finney, J. Mol. Liquids 90, 303 (2001).
19. V.E. Petrenko, M.L. Dubova, Y.M. Kessler, M.Y. Perova, Russ. J. Phys. Chem. 74, 1777 (2001).
20. S. Amira, D. Spångberg, K. Hermansson, J. Chem. Phys. 303, 327 (2004).
21. L.X. Dang, B.M. Pettitt, J. Phys. Chem. 91, 3349 (1987).
22. K. Toukan, A. Rahman, Phys. Rev. B 31, 2643 (1985).
23. S.B. Zhu, CF. Wong, J. Chem. Phys. 98, 8892 (1993).
24. L.X. Dang, J. Chem. Phys. 97, 2659 (1992).
25. G. Lamoureux, A.D. MacKerell jr., B. Roux, J. Chem. Phys. 119, 5185 (2003).
26. S.W. Rick, S.J. Stuart, B.J. Berne, J. Chem. Phys. 101, 6141 (1994).
27. H.A. Stern, F. Rittner, B.J. Berne, R.A. Friesner, J. Chem. Phys. 115, 2237 (2001).
28. H. Yu, T. Hansson, W.F. van Gunsteren, J. Chem. Phys. 118, 221 (2002).
29. M. Praprotnik, S. Matysiak, L. Delle Site, K. Kremer, C. Clementi, J. Phys.: Condens. Matter 19, 292201 (2007).
30. A.P. Lyubartsev, A. Laaksonen, Phys. Rev. E 52, 3730 (1995).
31. D. Reith, M. Puetz, F. Mueller-Plathe, J. Comput. Chem. 24, 1624 (2003).
32. M.E. Johnson, T. Head-Gordon, A.A. Louis, J. Chem. Phys. 126, 144509 (2007).
33. J. Zwicker, R. Lovett, J. Chem. Phys. 93, 6752 (1990).
34. J.R, Errington, P.G. Debenedetti, Nature 409, 318 (2001).
35. F. Franks, Water: A Matrix of Life (Royal Society of Chemistry, 2000).
36. M.N. Rodnikova, J. Molec. Liquids 136, 211 (2007).
37. D. Eisenberg, W. Kauzmann, The Structure and Properties of Water (Clarendon Press Oxford, 1969).
38. H. J.C Berendsen, D. van der Spoel, R. van Drunen, Comput. Phys. Commun. 91, 43 (1995).
39. E. Lindahl, B. Hess, D. van der Spoel, J. Molec. Model. 7, 306 (2001).
40. D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A.E. Mark, H.J.C. Berendsen, J. Comput. Chem. 26, 1701 (2005).
41. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. DiNola, J.R. Haak, J. Chem. Phys. 81, 3684 (1984).
42. T. Darden, D. York, L. Pedersen, J. Chem. Phys. 98, 10089 (1993).
43. H.-J. Limbach, A. Arnold, B.A. Mann, C. Holm, Comput. Phys. Commun. 174, 704 (2006).
44. M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids (Oxford University Press, USA, 1989).
45. R.L. Henderson, Phys. Lett. A 49, 197 (1974).
46. V.A. Harmandaris, N.P. Adhikari, N.F.A. van der Vegt, K. Kremer, Macromolecules 39, 6708 (2006).
47. M. Praprotnik, L. Delle Site, K. Kremer, J. Chem. Phys. 123, 224106 (2005).
48. W. Tschp, K. Kremer, J. Batoulis, T. Brger, O. Hahn, Acta, Polymer 49, 61 (1998).
49. J.P. Hansen, I.R. McDonald, Theory of Simple Liquids (Academic Press, 2006).
50. M. Baptista, R. Schmitz, B. Dünweg, A simple and robust solver for the Poisson-Boltzmann equation, submitted to Phys. Rev. E (2008).