Absolute entropies from molecular dynamics simulation trajectories

Schafer, Heiko, Mark, Alan E. and van Gunsteren, Wilfred F. (2000) Absolute entropies from molecular dynamics simulation trajectories. Journal of Chemical Physics, 113 18: 7809-7817.


Author Schafer, Heiko
Mark, Alan E.
van Gunsteren, Wilfred F.
Title Absolute entropies from molecular dynamics simulation trajectories
Journal name Journal of Chemical Physics   Check publisher's open access policy
Publication date 2000-11-08
Sub-type Article
DOI 10.1063/1.1309534
Volume number 113
Issue number 18
ISSN 0021-9606
Start page 7809
End page 7817
Total pages 9
Place of publication United States
Publisher American Institute of Physics
Language eng
Abstract Absolute entropies was calculated using the molecular dynamics (MD) simulation trajectories. The heuristic formula for the calculation of entropies from the covariance matrix of atom-positional fluctuations was tested. The approximation formula for entropy was obtained by comparing the results with analytical expressions for an ensemble of harmonic oscillators, for the ideal gas, and to the numerical results obtained from the equation of state for the Lennard-Jones fluid.
Keyword Approximation theory
Computer simulation
Degrees of freedom (mechanics)
Entropy
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article
Collection: School of Chemistry and Molecular Biosciences
 
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Created: Mon, 21 Mar 2011, 12:02:05 EST by Professor Alan Mark on behalf of School of Chemistry & Molecular Biosciences