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Analysis of molecular dynamics trajectories

·120 words
Andy Jackson
Author
Andy Jackson
Fighting entropy since 1993
Table of Contents

Particle Simulation I: Assignment II #

Analysis of molecular dynamics trajectories #

In this assignment the ouput of a one-dimensional Lennard-Jones particle simulation was analysed to determine the behaviour of the system as a function of T. From these results the constant volume specific heat capacity (C_v) was calculated by graphical means and from the microcanonical fluctuation formulae. These results were then compared with those predicted by theory, leading to the discovery that while most of the results agreed well with theoretical predictions, the fluctuation approach to calculating C_v was somewhat flawed. Suggestion for possible explanations and improvements for this approach are given in the conclusion.

Analysis of molecular dynamics trajectories. Particle Methods I: Simulating the Lennard-Jones fluid. (3rd Year)