Sampling phase space by a combined QM/MM ab initio Car-Parrinello molecular dynamics method with different (multiple) time steps in the quantum mechanical (QM) and molecular mechanical (MM) domains

Journal of Physical Chemistry A

Volumn 106, Issue 7, 2002, Pages 1173-1182

  Woo, Tom K ^a,b   Margl, Peter ^a,c   Blöchl, Peter E ^d   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

^b UNIVERSITY OF WESTERN ONTARIO   (Canada)

^c DOW CHEMICAL COMPANY   (United States)

^d CLAUSTHAL UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR MECHANICAL (MM) DOMAINS;

COMPUTATIONAL METHODS; COMPUTER SIMULATION; ENERGY CONSERVATION; QUANTUM THEORY; THERMODYNAMICS;

MOLECULAR DYNAMICS;

EID: 0037149116     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0135860     Document Type: Article

References (41)

1. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
2. Galli, G.; Parrinello, M. Phys. Rev. Lett. 1992, 69, 3547.
3. Mauri, F.; Galli, G.; Car, R. Phys. Rev. B 1993, 47, 9973-9976.
4. (a) Tuckerman, M.E.; Parrinello, M. J. Chem. Phys. 1994, 101, 1302.
5. (b) Tuckerman, M.E.; Berne, B.J.; Martyna, G.J. J. Chem. Phys. 1992, 97, 1990.
6. (a) Woo, T.K.; Luigi Cavallo, L.; Ziegler, T. Theor. Chem. Acc. 1998, 100 307-313.
7. (b) Woo, T.K.; Margl, P.; Blöchl, P.; Ziegler, T. Phys. Chem. B 1997, 101, 7877-7880.
8. (c) Woo, T.K.; Blöchl, P.; Ziegler, T. Theochem 2000, 506, 313.
9. (a) Singh, U.C.; Kollman, P.A. J. Comput. Chem 1986, 7, 718-730.
10. (b) Warshel, A.; Levitt, M. J. Mol. Biol. 1976, 103, 227.
11. (c) Théry, V.; Rinaldi, D.; Rivail, J.-L.; Maigret, B.; Ferenczy, G.G. J. Comput. Chem. 1994, 15, 269.
12. (d) Bersuker, I.B.; Leong, M.K.; Boggs, J.E.; Pearlman, R.S.; J. Comput. Chem. 1997, 63, 1051.
13. (e) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170.
14. (a) Verlet, L. Phys. Rev. 1967, 159, 98.
15. (b) Hockney, R.W. Methods Comput. Phys. 1990, 70, 921.
16. Blöchl, P.E. Phy. Rev. B 1994, 50, 17953-17979.
17. (a) Nosé, S. Mol. Phys. 1984, 52, 255.
18. (b) Hoover, W.G. Phys. Rev. A 1985, 31, 1695.
19. Blöchl, P.E.; Parrinello, M. Phys. Rev. B 1992, 45, 9413.
20. De-Raedt, B.; Sprik, M.; Klein, M.L. J. Chem. Phys. 1984, 80, 5719.
21. Fonseca Guerra, C.; Snijders, J.G.; te Velde, G.; Baerends E.J. Theor. Chem. Acc. 1998, 99, 391.
22. Woo, T.K. "ADF and PAW QM/MM User's Manual," Department of Chemistry, University of Calgary, Calgary, Alberta, Canada, 1998.
23. Yang, W.; Lee, T.-S. J. Chem. Phys 1995, 1103, 5674.
24. White, C.A.; Johnson, B.G.; Gill, P.M.W.; Head-Gordan, M. Chem. Phys. Lett. 1996, 253, 268.
25. Strain, M.C.; Scuseria, G.E.; Frisch, M.J. Science 1996, 271, 51.
26. van-Gunsteren, W.F.; Berendsen, H.J.C. Angew. Chem., Int. Ed. Engl. 1990, 29, 992-1023.
27. (a) Streett, W.B.; Tildesley, D.J. Mol. Phys. 1978, 35, 639-648.
28. (b) Smith, D.E.; Dang, L.X. J. Chem. Phys. 1994, 100, 3757.
29. (c) Field, M.J.; Bash, P.A.; Karplus, M. J. Comput. Chem 1990, 11, 700-733.
30. (d) Lyne, P.D.; Mulholland, A.J.; Richards, W.G. J. Am. Chem. Soc. 1995, 117, 11345.
31. (e) Bash, P.A.; Field, M.J.; Davenport, R.; Ringe, D.; Petsko, G.; Karplus, M. Biochemistry 1991, 30, 5826.
32. (f) Hartsough, D.S.; Merz, K.M., Jr. J. Chem. Phys 1995, 99, 11266.
33. Gibson, D.A.; Carter, E.A. J. Phys. Chem. 1993, 97, 13429.
34. Martyna, G.J.; Tuckerman, M.E.; Tobias, D.J.; Klein, M.L. Mol. Phys. 1996, 87, 1117-1157.
35. Tuckerman, M.E.; Parrinello, M. J. Chem. Phys. 1994, 101, 1316.
36. Perdew, J.P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
37. Becke, A. Phys. Rev. A 1988, 38, 3098.
38. Perdew, J.P. Phys. Rev. B 1986, 33, 8822-8824.
39. Perdew, J.P. Phys. Rev. B 1986, 34, 7406.
40. Allen, M.P.; Tildesley, D.J. Computer Simulation of Liquids; Oxford University Press: Oxford, U.K., 1987.
41. Woo, T.K.; Blöchl, P.E.; Ziegler, T. J. Phys. Chem A 2000, 104, 121-129.