# 5.1 Thermodynamic averages

In addition to basic thermodynamic observables such as internal energy (eq. 1.1) and pressure (equ. 1.2) many more details about the structure and the dynamics of statistical-mechanical systems may be accessed. Let us consider two such quantities, the pair correlation function and the velocity autocorrelation function .

PROJECT MD/MC (LENNARD-JONES): In your Lennard-Jones MD and MC programs, include a procedure to calculate averages of the total potential energy and the virial as defined by

From these compute the internal energy and the pressure. Compare with results from literature, e.g. [MCDONALD 74,VERLET 67]. Allow for deviations in the range, as we have omitted a correction for the finite sample size (`cutoff correction').

F. J. Vesely / University of Vienna