KM 1.4

KM 1.4 - Molecular Dynamics What is molecular dynamics?...

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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Molecular Dynamics What is molecular dynamics? Molecular dynamics (MD) is a computer simulation technique that allows one to predict the time evolution of a system of interacting particles (atoms, molecules, granules, etc.). The basic idea is simple. First, for a system of interest, one has to specify: ¾ a set of initial conditions ¾ interaction potential for deriving the forces among all the particles. Second, the evolution of the system in time can be followed by solving a set of classical equations of motion for all particles in the system. Within the framework of classical mechanics, the equations that govern the motion of classical particles are the ones that correspond to the second law of classical mechanics formulated by Sir Isaac Newton over 300 years ago: F dt r d m or F dt v d m or F a m i 2 i 2 i i i i i i i r r r r r r = = = for the i th particle
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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Molecular Dynamics Solving a set of classical equations of motion for all particles in the system F dt r d m or F dt v d m or F a m i 2 i 2 i i i i i i i r r r r r r = = = for the i th particle If the particles of interest are atoms, and if there are a total of N at of them in the system,
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This note was uploaded on 02/14/2012 for the course MSE 4270 taught by Professor Zhigilei during the Fall '11 term at UVA.

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KM 1.4 - Molecular Dynamics What is molecular dynamics?...

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