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