Pitfalls of choosing an order parameter for rare event calculations

Journal of Chemical Physics

Volumn 131, Issue 7, 2009, Pages

  Dickson, Bradley M ^a   Makarov, Dmitrii E ^a   Henkelman, Graeme ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COLLECTIVE VARIABLES; COMPLEX SYSTEMS; CONFIGURATION SPACE; FINAL STATE; LANGEVIN; ORDER PARAMETER; PARTICLE CLUSTERS; RARE EVENT; STABLE STATE; TRANSITION PATH SAMPLING; TRANSITION PATHS; UNKNOWN STATE;

WAVE FUNCTIONS;

RANDOM VARIABLES;

EID: 69249194661     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3204008     Document Type: Article

References (24)

1. C. Dellago, P. G. Bolhuis, and D. Chandler, J. Chem. Phys. 0021-9606 108, 9236 (1998). 10.1063/1.476378
2. L. Y. Chen and S. C. Ying, Phys. Rev. B 0163-1829 60, 16965 (1999). 10.1103/PhysRevB.60.16965
3. R. Elber and D. Shalloway, J. Chem. Phys. 0021-9606 112, 5539 (2000). 10.1063/1.481131
4. T. S. van Erp, D. Moroni, and P. G. Bolhuis, J. Chem. Phys. 0021-9606 118, 7762 (2003). 10.1063/1.1562614
5. R. J. Allen, D. Frenkel, and P. R. ten Wolde, J. Chem. Phys. 0021-9606 124, 024192 (2006).
6. K. N. Kudin and R. Car, J. Chem. Phys. 0021-9606 122, 114108 (2005). 10.1063/1.1874832
7. A. Berezhkoviskii and A. Szabo, J. Chem. Phys. 0021-9606 122, 014503 (2005). 10.1063/1.1818091 (Pubitemid 41047775)
8. B. Ensing, A. Laio, M. Parrinello, and M. L. Klein, J. Phys. Chem. B 1089-5647 109, 6676 (2005). 10.1021/jp045571i (Pubitemid 40538435)
9. D. J. Wales, Mol. Phys. 0026-8976 100, 3285 (2002). 10.1080/ 00268970210162691 (Pubitemid 35446132)
10. G. E. Crooks and D. Chandler, Phys. Rev. E 1063-651X 64, 0261091 (2001). 10.1103/PhysRevE.64.026109
11. B. M. Dickson, J. Chem. Phys. 0021-9606 127, 064106 (2007). 10.1063/1.2756834 (Pubitemid 47258935)
12. H. Eyring, J. Chem. Phys. 0021-9606 3, 107 (1935). 10.1063/1.1749604
13. E. Wigner, Trans. Faraday Soc. 0014-7672 34, 29 (1938). 10.1039/tf9383400029
14. E. Vanden-Eijnden and F. A. Tal, J. Chem. Phys. 0021-9606 123, 184103 (2005). 10.1063/1.2102898
15. G. Henkelman and H. Jónsson, J. Chem. Phys. 0021-9606 111, 7010 (1999). 10.1063/1.480097
16. G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys. 0021-9606 113, 9978 (2000). 10.1063/1.1323224 (Pubitemid 32076892)
17. D. Chandler, J. Chem. Phys. 0021-9606 68, 2959 (1978). 10.1063/1.436049
18. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, New York, 1987).
19. C. Dellago, P. G. Bolhuis, F. S. Csajka, and D. Chandler, J. Chem. Phys. 0021-9606 108, 1964 (1997). 10.1063/1.475562
20. L. Y. Chen and N. J. M. Horing, J. Chem. Phys. 0021-9606 124, 164102 (2006). 10.1063/1.2188943
21. S. Yang, J. N. Onuchic, and H. Levine, J. Chem. Phys. 0021-9606 125, 054910 (2006). 10.1063/1.2229206 (Pubitemid 44188445)
22. L. Huang and D. Makarov, J. Chem. Phys. 0021-9606 128, 114903 (2008). 10.1063/1.2890006
23. J. E. Basner and S. D. Schwartz, J. Am. Chem. Soc. 0002-7863 127, 13822 (2005). 10.1021/ja043320h (Pubitemid 41437032)
24. R. J. Dimelow, R. A. Bryce, A. J. Masters, I. H. Hillier, and N. A. Burton, J. Chem. Phys. 0021-9606 124, 114113 (2006). 10.1063/1.2172604