Some topics in the molecular dynamics ensemble
- 1 December 1981
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 75 (11) , 5461-5463
- https://doi.org/10.1063/1.441948
Abstract
The molecular dynamics method generates averages in an ensemble with constant particle number, volume, energy, and total momentum. For this ensemble, we obtain the exact ideal gas partition function and momentum distribution function, show that a ’’correction’’ applied in the past to equation‐of‐state data of hard core particles is not needed, and rederive a known relationship between potential energy fluctuations and the heat capacity.Keywords
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