Molecular dynamics simulation using the
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David Fincham; B.J. Ralston
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Article
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1981
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Elsevier Science
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English
β 676 KB
Algorithms are presented which enable molecular dynamics simulations of liquids to be performed most efficiently on the Cray-i vector processing computer. For 256 atoms interacting via the Lennard-Jones potential the CPU time per step of the simulation is 22 ms.