An all-atom force field for liquid ethanol - Properties of ethanol-water mixtures

Molecular Simulation

Volumn 18, Issue 1-2, 1996, Pages 133-143

  Müller Plathe, Florian ^a,b  

^a ETH ZURICH   (Switzerland)

^b MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

Author keywords

Ethanol; Ethanol water mixtures; Molecular dynamics simulations

Indexed keywords

EID: 1542420222     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927029608022358     Document Type: Article

References (17)

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2. Müller-Plathe, F., Rogers, S. C. and van Gunsteren, W. F. (1992) "Diffusion Coefficients of Penetrant Gases in Polyisobutylene can be Calculated Correctly by Molecular Dynamics Simulations", Macromolecules, 25, 6722.
3. Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F. and Hermans, J. (1981) "Interactions Models for Water in Relation to Protein Hydration", in B. Pullman (Ed.) Intermolecular Forces (Reidel, Dordrecht) p. 331-342.
4. Müller-Plathe, F. (1994) "How Good are Molecular Density Functional Methods? Case Studies: The Quadrupole Moment of Benzene, Geometry and Electrostatics of Dimethyl-sulfoxide, and the Conformations of Dimethoxy Ethane", Braz. J. Phys., 24, 965.
5. Müller-Plathe, F. (1994) "Permeation of Polymers- A Computational Approach", Acta Polymerica, 45, 259.
6. Müller-Plathe, F. and van Gunsteren, W. F. (1995) "Computer Simulation of a Polymer Electrolyte: Lithium Iodide in Amorphous Poly (Ethylene Oxide)", J. Chem. Phys., 103, 4745.
7. Berendsen, H. J. C. and van Gunsteren, W. F. (1987) GROMOS87 Manual, (University of Groningen).
8. Scott, W. R. P. and van Gunsteren, W. F. (1995) "The GROMOS Software Package for Biomolecular Simulations", in : E. Clementi and G. Corongiu (Eds.) Methods in Computational Chemistry: METECC-95 (STEF, Cagliari) p.397-434.
9. Berweger, C. D., Müller-Plathe, F. and van Gunsteren, W. F. (1995) "Force-field Parametrisation by Weak Coupling: Re-engineering SPC Water", Chem. Phys. Lett., 232, 429.
10. Müller-Plathe, F. (1993) "YASP: A Molecular Simulation Package", Comput. Phys. Commun., 78, 77.
11. Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., Di Nola, A. and Haak, J. R. (1984) "Molecular Dynamics with Coupling to an External Bath", J. Chem. Phys., 81, 3684.
12. Ryckaert, J. -P., Ciccotti, G. and Berendsen, H. J. C. (1977) "Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes", J. Comp. Phys., 23, 327.
13. Lide, D. R. (Ed.) (1993) Handbook of Chemistry and Physics 74th Ed., (CRC Press, Boca Raton).
14. Landolt-Börnstein, various volumes (Springer, Heidelberg).
15. Tironi, I. G. and van Gunsteren, W. F. "A Molecular Dynamics Simulation of Chloroform", Mol. Phys., 83, 381.
16. Liu, H. Müller-Plathe F. and van Gunsteren, W. F. (1995) "A Force Field for Liquid Dimethyl Sulfoxide and Physical Properties of Liquid Dimethyl Sulfoxide Calculated Using Molecular Dynamics Simulation", J. Am. Chem. Soc., 117, 4363.
17. Smith, P. E. and van Gunsteren, W. F. (1995) "Reaction Field Effects on the Simulated Properties of Liquid Water", Mol. Sim., 15, 233.