Simultaneous computation of free energies and kinetics of rare events

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 71, Issue 5, 2005, Pages

  Moroni, Daniele ^a   Van Erp, Titus S ^b   Bolhuis, Peter G ^a  

^a UNIVERSITY OF AMSTERDAM   (Netherlands)

^b UNIVERSITÉ DE LYON   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; DIMERS; FLUID DYNAMICS; RATE CONSTANTS; SAMPLING;

COMPUTATIONAL COST; REACTION RATE CONSTANT; REPULSIVE FLUID;

FREE ENERGY;

EID: 33244459133     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.71.056709     Document Type: Article

References (11)

1. C. H. Bennett, in Algorithms for Chemical Computations, edited by, R. Christofferson, ACS Symposium Series No. 46 (American Chemical Society, Washington, DC, 1977).
2. D. Chandler, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.436049 68, 2959 (1978).
3. D. Frenkel and B. Smit, Understanding Molecular Simulation, 2nd ed. (Academic Press, San Diego, CA, 2002).
4. C. Dellago, P. G. Bolhuis, and P. L. Geissler, Adv. Chem. Phys. ADCPAA 0065-2385 10.1002/0471231509.ch1 123, 1 (2002).
5. T. S. van Erp, D. Moroni, and P. G. Bolhuis, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1562614 118, 7762 (2003).
6. P. G. Bolhuis, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 10.1073/pnas.1534924100 100, 12129 (2003).
7. D. Moroni, P. G. Bolhuis, and T. S. van Erp, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1644537 120, 4055 (2004).
8. A. K. Faradjian and R. Elber, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1738640 120, 10880 (2004).
9. D. Moroni, Ph.D. thesis, University of Amsterdam, 2005.
10. S. Duane, A. D. Kennedy, B. J. Pendleton, and D. Roweth, Phys. Lett. B PYLBAJ 0370-2693 10.1016/0370-2693(87)91197-X 195, 216 (1987).
11. C. Dellago, P. G. Bolhuis, and D. Chandler, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478569 110, 6617 (1999).