No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Molecular dynamics simulations at constant pressure and/or temperature
1.The following references are review articles on the molecular dynamics and Monte Carlo methods, (a) J. P. Valleau and S. G. Whittington, in Statistical Mechanics, Part A: Equilibrium Techniques, edited by B. J. Berne (Plenum, New York, 1977), p. 137;
1.(b) J. P. Valleau and G. M. Torrie, ibid., p. 169;
1.(c) J. J. Erpenbeck and W. W. Wood, in Statistical Mechanics, Part B: Time‐Dependent Processes, edited by B. J. Berne (Plenum, New York, 1977), p. 1;
1.(d) J. Kushick and B. J. Berne, ibid., p. 41;
1.(e) W. W. Wood, in Physics of Simple Liquids, edited by H. N. V. Temperley, G. S. Rushbrooke, and J. S. Rowlinson (North‐Holland, Amsterdam, 1968), p. 116;
1.(f) F. H. Ree, in Physical Chemistry, An Advanced Treatise, edited by D. Henderson (Academic, New York, 1971), Vol. VIIIA, p. 157;
1.(g) B. J. Berne and D. Forster, Annu. Rev. Phys. Chem. 22, 563 (1971).
2.The following references are review articles on the theory of liquids, (a) P. A. Egelstaff, Ann. Rev. Phys. Chem. 24, 159 (1973);
2.(b) H. C. Andersen, Ann. Rev. Phys. Chem. 26, 145 (1975); , Annu. Rev. Phys. Chem.
2.(c) J. A. Barker and D. Henderson, Rev. Mod. Phys. 48, 587 (1976);
2.(d) W. B. Streett and K. E. Gubbins, Annu. Rev. Phys. Chem. 28, 373 (1977);
2.(e) D. Chandler, Annu. Rev. Phys. Chem. 29, 441 (1978).
3.See, for example: B. J. Alder and T. E. Wainwright, Phys. Rev. Lett. 18, 988 (1967);
3.W. G. Hoover and F. H. Ree, J. Chem. Phys. 49, 3609 (1968);
3.L. V. Woodcock, J. Chem. Soc. Faraday II 72, 1667 (1976).
4.See, for example: (a) A. Rahman, Phys. Rev. 136, A405 (1964).
4.(b) L. Verlet, Phys. Rev. 159, 98 (1967);
4.L. Verlet, Phys. Rev. 165, 201 (1968); , Phys. Rev.
4.(c) A. Rahman, M. Mandell, and J. McTague, J. Chem. Phys. 64, 1564 (1976);
4.(d) H. R. Wendt and F. F. Abraham, Phys. Rev. Lett. 41, 1244 (1978).
5.See, for example: (a) F. H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974);
5.(b) J. Owicki and H. A. Scheraga, J. Am. Chem. Soc. 99, 7413 (1977);
5.(c) H. Popkie, H. Kistenmacher, and E. Clementi, J. Chem. Phys. 59, 1323 (1973);
5.(d) P. J. Rossky and M. Karplus, J. Am. Chem. Soc. 101, 1913 (1979);
5.(e) W. B. Streett and D. J. Tildesley, Proc. R. Soc. London A 348, 485 (1976).
6.N. Metropolis, A. W. Metropolis, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953).
7.T. L. Hill, An Introduction to Statistical Thermodynamics (Addison‐Wesley, Reading, 1960), p. 38.
8.T. L. Hill, Statistical Mechanics (McGraw‐Hill, New York, 1956), p. 110.
9.In the dynamics calculation, the momentum of the system is also conserved. Thus, it would be more accurate to say that the trajectory average is equal to an ensemble average in which the total momentum is specified in addition to N, V, and E.
10.W. Feller, An Introduction to Probability Theory and Its Applications, 3rd ed. (Wiley, New York, 1950), Vol. I, pp. 446–448.
11.E. Parzen, Stochastic Processes (Holden‐Day, San Francisco, 1962), pp. 117–123.
12.Strictly speaking, it generates a Markov process rather than a Markov chain, since the time is a continuous rather than discrete variable. The dynamical equations describing the process will in practice be solved by using a discrete grid of times, and we assume that it is correct to regard the process as a chain and apply theorems that have been proven for chains.
13.Reference 10, p. 394.
14.Reference 10, p. 374.
15.Any distribution function that expresses the probability density at a point in phase space as a function of only the value of the Hamiltonian at that point is invariant with respect to the motion generated by that Hamiltonian.
16.An aperiodic chain is a chain all of whose states are aperiodic. See Ref. 10, p. 387, for the definition of an aperiodic state.
17.If such a state exists, it is aperiodic (Ref. 10, p. 387), and hence the chain is aperiodic if it is irreducible (Ref. 10, p. 391).
Article metrics loading...
Full text loading...
Most read this month
Most cited this month