Molecular Dynamics (MD) is a commonly used technique for the simulation of liquids. (i) Which ensemble is normally explored during a MD simulation? Justify your answer using a model system consisting of single particle moving in one dimension. (ii) Write the pseudocode for the MD method. (iii) Outline the mathematical procedure used in the Verlet algorithm to update the positions and velocities of the particles during a MD simulation. (iv) What is the most important difference between classical MD and ab initio (Born-Oppenheimer) MD?

Molecular Dynamics (MD) is a commonly used technique for the simulation of liquids. (i) Which ensemble is normally explored during a MD simulation? Justify your answer using a model system consisting of single particle moving in one dimension. (ii) Write the pseudocode for the MD method. (iii) Outline the mathematical procedure used in the Verlet algorithm to update the positions and velocities of the particles during a MD simulation. (iv) What is the most important difference between classical MD and ab initio (Born-Oppenheimer) MD?

Classical Dynamics of Particles and Systems

5th Edition

ISBN:9780534408961

Author:Stephen T. Thornton, Jerry B. Marion

Publisher:Stephen T. Thornton, Jerry B. Marion

Chapter9: Dynamics Of A System Of Particles

Section: Chapter Questions

Problem 9.17P

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