Transcription of The Molecular Dynamics Simulation Method
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The Molecular Dynamics Simulation Method
ChE/MSE 557 Lecture 3 Fall 20061 Computational Nanoscience of Soft Molecular DynamicsSimulation MethodRecommended reading:Leach Chapter 6and/orFrenkel & Smit Chapter 4 Lecture 3 ChE/MSE 557 Lecture 3 Fall 20062 Computational Nanoscience of Soft Dynamics Simulation Molecular Dynamics (MD) is a Method that simulates the real Dynamics of a collection of atoms, molecules, particles, or otherextended objects. We ll use the word particle to denote atom, molecule, orcolloidal particle, as appropriate. MD is one of the most commonly used methods for materialssimulations. Same Method useful for all types of materials. Metals, ceramics, polymers, biological matter.
•In principle, “best” method for investigating dynamical behavior of materials, if system size not too large. ... Newton’s laws of motion: 1. A body continues to move in a straight line unless there’s a force acting on it. 2. Force equals the time rate of change of momentum. 3. To every action there is an equal and opposite reaction.
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