Molecular dynamics equations of motion for systems varying in shape and size
- 15 November 1983
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 79 (10) , 5128-5130
- https://doi.org/10.1063/1.445636
Abstract
A unified derivation of the molecular dynamicsequations of motion for systems with changing shape and size is presented. Ambiguities in the choice of the kinetic energy of the molecular dynamics cell are also discussed. It would be useful to perform computations to compare the effects of the different expressions for the kinetic energy of the molecular dynamics cell.Keywords
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