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The isothermal/isobaric molecular dynamics ensemble

โœ Scribed by Denis J. Evans; G.P. Morriss


Book ID
103776129
Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
255 KB
Volume
98
Category
Article
ISSN
0375-9601

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๐Ÿ“œ SIMILAR VOLUMES


Isothermal-isobaric molecular dynamics
โœ Denis J. Evans; G.P. Morriss ๐Ÿ“‚ Article ๐Ÿ“… 1983 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 241 KB
Simple algorithm for isothermalโ€“isobaric
โœ Harry A. Stern ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 185 KB

We review principles of non-Hamiltonian statistical mechanics and present a new set of equations and integration algorithm for isothermal-isobaric dynamics. The chief advantage of the present scheme is that it is somewhat simpler than previous methods. We perform numerical simulations to test the ac