The first MD papers were:

(1) for hard-sphere systems:
B.J. Alder and T.E. Wainwright, "Phase Transition for a hard sphere system", J. Chem. Phys. 27, 1208 (1957),

(2) for continuous potentials:
a) J. B. Gibson, A. N. Goland, G. H. Vineyard, "Dynamics of radiation damage", Phys. Rev. 120, 1229 (1960).
b) A. Rahman, "Correlations in the motion of atoms in liquid argon", Phys. Rev. 136, A405 (1964).


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