md2011-01-note 7

md2011-01-note 7 - Molecular Dynamics simulations Lecture...

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Molecular Dynamics simulations Lecture 02: Basics of MD Dr. Jani Kotakoski University of Helsinki Fall 2011 Notes
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I± T²³ B³´µ±±µ±´. .. I History of MD goes back Wainwright formulated the method 1 2 I The need for MD is expressed in the first article: “One of the great difficulties in the present theoretical attempts to describe physical and chemical systems is the inadequate mathematical apparatus which has been available to solve the many-body problem. ...Even a three-particle system presents great analytical difficulty. Since these difficulties are not conceptual but mathematical, high-speed computers are well suited to deal with them.” I So, MD is a method developed for numerically solving a many-body problem. 1 [ J. Chem. Phys. 31, 459 (1959)] 2 [ J. Chem. Phys. 33, 1439 (1960)] Notes
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I Numerical methods are needed since the N > 3 problem is not solvable analytically. I
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This note was uploaded on 02/14/2012 for the course CSE 6590 taught by Professor Kotakoski during the Winter '12 term at York University.

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md2011-01-note 7 - Molecular Dynamics simulations Lecture...

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