On the suitability of the ILJ function to match different formulations of the electrostatic potential for water-water interactions

European Physical Journal D

Volumn 55, Issue 1, 2009, Pages 75-85

  Faginas Lago, N ^a   Huarte Larranaga F ^b   Alberti M ^b  

^a UNIVERSITY OF PERUGIA   (Italy)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS; VAN DER WAALS FORCES;

ELECTROSTATIC COMPONENTS; ELECTROSTATIC POTENTIALS; IMPROVED LENNARD JONES; MODEL POTENTIAL; MOLECULAR DYNAMICS SIMULATIONS; PARAMETRIZATIONS; VAN DER WAALS INTERACTION; WATER-WATER INTERACTIONS;

ELECTROSTATICS;

EID: 70349287544     PISSN: 14346060     EISSN: 14346079     Source Type: Journal    
DOI: 10.1140/epjd/e2009-00215-5     Document Type: Article

References (52)

1. Water-From interfaces to the bulk, Faraday Disc. 141 (2009)
2. M. Allesch, W. Schwegler, G. Gygi, G. Galli, J. Chem. Phys. 120, 5192 (2004)
3. R. Bukowski, K. Szalewicz, G.C. Groenenboom, A. Van der Avoird, Science 315, 1249 (2007)
4. W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, M.L. Klein, J. Chem. Phys. 79, 926 (1983)
5. P.E. Mason, J.W. Brady, J. Phys. Chem. B 111, 5669 (2007)
6. J. Hermans, H.J.C. Berendsen, W.F. Van Gunsteren, J.P.M. Postma, Biopolymers 23, 1513 (1984)
7. M.W. Mahoney, W.L. Jorgensen, J. Chem. Phys. 115, 10758 (2001)
8. M.W. Mahoney, W.L. Jorgensen, J. Chem. Phys. 114, 363 (2001)
9. C.H. Cho, S. Singh, G.W. Robinson, Faraday Disc. 103, 19 (1996)
10. C. Vega, J.L.F. Abascal, M.M. Conde, J.L. Aragones, Faraday Disc. 141, 251 (2009)
11. G.C. Maitland, M. Rigby, E.B. Smith, W.A. Wakeham, Intermolecular Forces: Their origin and determination (Clarendon Press, Oxford, 1981)
12. J.K. Johnson, J.A. Zollweg, K.E. Gubbins, Molec. Phys. 78, 591 (1993)
13. A.K. Soper, J. Phys.: Cond. Mat. 19, 335206 (2007)
14. G.C. Maitland, E.B. Smith, Chem. Phys. Lett. 22, 443 (1973)
15. F. Pirani, M. Albertí, A. Castro, M. Moix Teixidor, D. Cappelletti, Chem. Phys. Lett. 394, 37 (2004)
16. M. Albertí, A. Castro, A. Laganà, F. Pirani, M. Porrini, D. Cappelletti, Chem. Phys. Lett. 392, 514 (2004)
17. M. Albertí, A. Castro, A. Laganà, M. Moix, F. Pirani, D. Cappelletti, G. Liuti, J. Phys. Chem. A 109, 2906 (2005)
18. M. Albertí, L. Pacifici, A. Laganà, A. Aguilar, Chem. Phys. 327, 105 (2006)
19. M. Albertí, A. Aguilar, J.M. Lucas, D. Cappelletti, A. Laganà, F. Pirani, Chem. Phys. 328, 221 (2006)
20. M. Albertí, A. Aguilar, J.M. Lucas, A. Laganà, F. Pirani, J. Phys. Chem. A 111, 1780 (2007)
21. F. Huarte-Larrañaga, A. Aguilar, J.M. Lucas, M. Albertí, J. Phys. Chem. A 111, 8072 (2007)
22. M. Albertí, A. Castro, A. Laganà, M. Moix, F. Pirani, D. Cappelletti, Eur. Phys. J. D 38, 185 (2006)
23. M. Albertí, A. Aguilar, M. Bartolomei, D. Cappelletti, A. Laganà, J.M. Lucas, F. Pirani, Lect. Notes Comput. Sci. 5072, 1026 (2008)
24. M. Albertí, A. Aguilar, M. Bartolomei, D. Cappelletti, A. Laganà, J.M. Lucas, F. Pirani, Phys. Scr. 78, 058107 (2008)
25. M. Albertí, A. Aguilar, D. Cappelletti, A. Laganà, F. Pirani, Int. J. Mass Spectrom. 280, 50 (2009)
26. G.W. Robinson, S.-B. Zhu, S. Singh, M.W. Evans, Water in Biology, Chemistry and Physics: Experimental Overviews and Computational Methodologies (World Scientific, Singapore, 1996)
27. H.J.C. Berendsen, J.P.M. Postma, W.F. Van Gunsteren, J. Hermans, Intermolecular Forces, edited by B.P. Reidel (Dordrecht, 1981)
28. H.J.C. Berendsen, J.R. Grigera, T.P. Straatsma, J. Phys. Chem. 91, 6269 (1987)
29. W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, M.L. Klein, J. Chem. Phys. 79, 926 (1983)
30. W.L. Jorgensen, J.D. Madura, Molec. Phys. 56, 1381 (1985)
31. M.W. Mahoney, W.L. Jorgensen, J. Chem. Phys. 112, 8910 (2000)
32. M. Chalaris, A. Koufou, J. Samios, J. Mol. Liq. 101, 69 (2002)
33. F. Pirani, S. Brizi, L.F. Roncaratti, P. Casavecchia, D. Cappelletti, F. Vecchiocattivi, Phys. Chem. Chem. Phys. 10, 5489 (2008)
34. F. Pirani, G.S. Maciel, D. Cappelletti, V. Aquilanti, Int. Rev. Phys. Chem. 25, 165 (2006)
35. A. Lombardi, F. Palazzetti, J. Mol. Struct. Theochem 852, 22 (2008)
36. J.K. Gregory, D.C. Clary, K. Liu, M.G. Brown, R.J. Saykally, Science 275, 814 (1997)
37. P.L. Silvestrelli, M. Parrinello, Phys. Rev. Lett. 82, 3308 (1999)
38. CRC Handbook of Chemistry and Physics, 67th edn. (CRC press, inc, F10, 1986)
39. http://www.cse.clrc.ac.uk/ccg/software/DL-POLY/index.shtml
40. M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids (Oxford, Clarendon Press, 1989)
41. J.R. Errington, P.G. Debenedetti, Nature 409, 318 (2001)
42. P.L. Chau, A.J. Hardwick, Molec. Phys. 93, 511 (1998)
43. T. Tokushima, Y. Harada, O. Takahashi, H. Ohashi, L.G.M. Petterson, A. Nilsson, S. Shin, Chem. Phys. Lett. 460, 387 (2008)
44. P. Mark, L.J. Nilsson, J. Phys. Chem. A 105, 9954 (2001)
45. A.K. Soper, Chem. Phys. 258, 12 (2000)
46. Y.I. Jhon, K.T. No, M.S. Jhon, J. Phys. Chem. B 111, 9897 (2007)
47. M.M. Conde, C. Vega, A. Patrykiejew, J. Chem. Phys. 129, 014702 (2008)
48. A.H. Narten, H.A. Levy, J. Chem. Phys. 55, 2263 (1971)
49. R.T. Hart, C.J. Benmore, J. Neuefeind, S. Kohara, Phys. Rev. Lett. 94, 047801 (2005)
50. G. Hura, D. Russo, R.M. Glaeser, T. Head-Gordon, M. Krack, M. Parrinello, Phys. Chem. Chem. Phys. 5, 1981 (2003)
51. A. Wallqvist, O. Teleman, Molec. Phys. 74, 515 (1991)
52. J.L.F. Abascal, C. Vega, J. Chem. Phys. 123, 234505 (2005)