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Nonequilibrium Molecular Dynamics

2000; Wiley; Linguagem: Catalão

10.1002/9780470125915.ch5

1934-5372

Christopher J. Mundy, Sundaram Balasubramanian, Ken Bagchi, Mark E. Tuckerman, Glenn Martyna, Michael L. Klein,

Phase Equilibria and Thermodynamics

Nonequilibrium Molecular Dynamics Christopher J. Mundy, Christopher J. Mundy Center for Molecular Modeling and the Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104Search for more papers by this authorSundaram Balasubramanian, Sundaram Balasubramanian Chemistry and Physics of Materials Unit, Jawaharlal Nehru Center for Advanced Scientific Research, Jakkur P.O., Bangalore 560 064, India,Search for more papers by this authorKen Bagchi, Ken Bagchi Center for Molecular Modeling and the Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104Search for more papers by this authorMark E. Tuckerman, Mark E. Tuckerman Department of Chemistry and Courant Institute of Mathematical Sciences, New York University, New York, New York 10003Search for more papers by this authorGlenn J. Martyna, Glenn J. Martyna Department of Chemistry, Indiana University, Bloomington, Indiana 47405Search for more papers by this authorMichael L. Klein, Michael L. Klein Center for Molecular Modeling and the Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104Search for more papers by this author Christopher J. Mundy, Christopher J. Mundy Center for Molecular Modeling and the Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104Search for more papers by this authorSundaram Balasubramanian, Sundaram Balasubramanian Chemistry and Physics of Materials Unit, Jawaharlal Nehru Center for Advanced Scientific Research, Jakkur P.O., Bangalore 560 064, India,Search for more papers by this authorKen Bagchi, Ken Bagchi Center for Molecular Modeling and the Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104Search for more papers by this authorMark E. Tuckerman, Mark E. Tuckerman Department of Chemistry and Courant Institute of Mathematical Sciences, New York University, New York, New York 10003Search for more papers by this authorGlenn J. Martyna, Glenn J. Martyna Department of Chemistry, Indiana University, Bloomington, Indiana 47405Search for more papers by this authorMichael L. Klein, Michael L. Klein Center for Molecular Modeling and the Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104Search for more papers by this author Book Editor(s):Kenny B. Lipkowitz, Kenny B. LipkowitzSearch for more papers by this authorDonald B. Boyd, Donald B. BoydSearch for more papers by this author First published: 01 January 2000 https://doi.org/10.1002/9780470125915.ch5Citations: 16Book Series:Reviews in Computational Chemistry AboutPDFPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShareShare a linkShare onEmailFacebookTwitterLinkedInRedditWechat Summary This chapter contains sections titled: Introduction Molecular Dynamics and Equilibrium Statistical Mechanics Nonequilibrium Molecular Dynamics and Linear Response Numerical Implementation of SLLOD Dynamics Applications of Shear Flow Conclusions and Future Prospects Appendix 1: Time Evolution of the Jacobian Appendix 2: Geometric Derivation of the Generalized Liouville Equation References T. P. Lybrand, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990), Vol. 1, pp. 295–320. Computer Simulation of Biomolecular Systems Using Molecular Dynamics and Free Energy Perturbation Methods. T. P. 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