Efficient free-energy calculations by the simulation of nonequilibrium processes

Computing in Science and Engineering

Volumn 2, Issue 3, 2000, Pages 88-96

  de Koning, Maurice ^a   Cai, Wei ^a   Antonelli, Alex ^b   Yip, Sidney ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

^b UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001859004     PISSN: 15219615     EISSN: None     Source Type: Journal    
DOI: 10.1109/5992.841802     Document Type: Article

References (11)

1. M. de Koning, A. Antonelli, and S. Yip, “Optimized Free-Energy Evaluation Using a Single Reversible-Scaling Simulation,” Physical Rev. Letters, Vol. 83, No. 20, 1999, pp. 3973-3977.
2. D. Frenkel and B. Smit, Understanding Molecular Simulation, Academic Press, San Diego, 1996.
3. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Oxford Univ. Press, Oxford, UK, 1989.
4. J.M. Thijssen, Computational Physics, Cambridge Univ. Press, Cambridge, UK, 1999.
5. M.E.J. Newman and G.T. Barkema, Monte Carlo Methods in Statistical Physics, Oxford Univ. Press, Oxford, UK, 1999.
6. D. Frenkel, “Free Energy Computation and First-Order Phase Transitions,” Molecular Dynamics Simulation of Statistical Mechanical Systems, G. Ciccotti and W.G. Hoover, eds., Proc. Enrico Fermi Int'l School of Physics, Vol. 97, North-Holland, Amsterdam, 1986, pp. 151-188.
7. H.B. Callen, Thermodynamics and an Introduction to Thermostatistics, John Wiley & Sons, New York, 1985.
8. A.M. Ferrenberg and R.H. Swenden, “New Monte Carlo Technique for Studying Phase Transitions,” Physical Rev. Letters, Vol. 61, No. 23, 1988, pp. 2635-2638.
9. J.M. Rickman and S.R. Phillpot, “Temperature Dependence of Thermodynamic Quantities from Simulations at a Single Temperature,” Physical Rev. Letters, Vol. 66, No. 3, 1991, pp. 349-352.
10. J.E. Hunter III, W.P. Reinhardt, and T.F. Davis, “A Finite Time Variational Method for Determining Optimal Paths and Obtaining Bounds on Free Energy Changes from Computer Simulations,” J. Chemical Physics, Vol. 99, No. 9, 1993, pp. 6856-6864.
11. A.E. Ferdinand and M.E. Fisher, “Bounded and Inhomogeneous Ising Models. I. Specific-Heat Anomaly of a Finite Lattice,” Physical Rev., Vol. 185, No. 2, 1969, pp. 832-846.