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Statistical Mechanics and Multi-Scale Simulation Methods ChBE 591-009

Statistical Mechanics and Multi-Scale Simulation Methods ChBE 591-009. Prof. C. Heath Turner Lecture 15. Some materials adapted from Prof. Keith E. Gubbins: http://gubbins.ncsu.edu Some materials adapted from Prof. David Kofke: http://www.cbe.buffalo.edu/kofke.htm. Review and Preview.

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Molecular Dynamics

Molecular Dynamics. Basics (4.1, 4.2, 4.3) Liouville formulation (4.3.3) Multiple timesteps (15.3). Molecular Dynamics. Theory: Compute the forces on the particles Solve the equations of motion Sample after some timesteps. Molecular Dynamics. Initialization

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539 views • 24 slides

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Velocity verlet - PowerPoint PPT Presentation

Statistical Mechanics and Multi-Scale Simulation Methods ChBE 591-009

Molecular Dynamics