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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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?
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