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The Journal of Chemical Physics

Volumn 72, Issue 4, 1980, Pages 2384-2393

Molecular dynamics simulations at constant pressure and/or temperature

(1) Andersen, Hans C a

a STANFORD UNIVERSITY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 36749107785 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.439486 Document Type: Article

Times cited : (4942)

References (37)

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- (b)
- ibid , pp. 169
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- (c) in edited by B. J. Berne (Plenum, New York,
- (1977) Statistical Mechanics, Part B: Time‐Dependent Processes , pp. 1
- Erpenbeck, J.J.¹ Wood, W.W.²

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- (d)
- ibid , pp. 41
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- (e) in edited by H. N. V. Temperley, G. S. Rushbrooke, and J. S. Rowlinson (North‐Holland, Amsterdam,)
- (1968) Physics of Simple Liquids , pp. 116
- Wood, W.W.¹

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- (1971) Physical Chemistry, An Advanced Treatise , vol.VIIIA , pp. 157
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- (1976) J. Chem. Soc. Faraday II , vol.72 , pp. 1667
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16
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- (1964) Phys. Rev , vol.136 , pp. A405
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17
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- (b)
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27
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28
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- (McGraw‐Hill, New York,)
- (1956) Statistical Mechanics , pp. 110
- Hill, T.L.¹

29
- 85034690663
- 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.

30
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- 3rd ed. (Wiley, New York,
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31
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- (1962) Stochastic Processes , pp. 117-123
- Parzen, E.¹

32
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- 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.

33
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- Reference 10, p. 394.

34
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- Reference 10, p. 374.

35
- 84951365323
- 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.

36
- 85034689995
- An aperiodic chain is a chain all of whose states are aperiodic. See Ref. 10, p. 387, for the definition of an aperiodic state.

37
- 85034688313
- 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).

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