Comment on “Atomic stress isobaric scaling for systems subjected to holonomic constraints” [J. Chem. Phys. 106 , 195 (1997)]

Abstract : We show that the molecular dynamics simulation scheme for geometrically constrained systems at constant pressure proposed by Melchionna and Ciccotti [J. Chem. Phys. 106, 195 (1997)] is not consistent with the desired isobaric ensemble. The extended system method necessitates to impose the standard geometrical constraints for the physical momenta explicitly. A solution to this problem has been recently presented by Kneller and Mülders [Phys. Rev. E, 54, 6825 (1996)]
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Submitted on : Thursday, June 13, 2019 - 4:45:12 PM
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G. Kneller, T. Mülders. Comment on “Atomic stress isobaric scaling for systems subjected to holonomic constraints” [J. Chem. Phys. 106 , 195 (1997)]. Journal of Chemical Physics, American Institute of Physics, 1998, 109 (15), pp.6508-6509. ⟨10.1063/1.477189⟩. ⟨hal-02155576⟩

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