Evaluation of Mori theory with a molecular dynamics simulation

A Mori three variable approximation (on the basis of Nee-Zwanzig formalism) is used in an attempt to describe analytically the results of a molecular dynamics simulation of 108 triatomic molecules ofC_2v symmetry interacting via a three centre Lennard-Jones atomatom potential. The simulation results expose the limitations of the analytical theory in that the latter is able to describe only the general features of the simulation.