Absolute entropies from molecular dynamics simulation trajectories

Abstract

Absolute entropies was calculated using the molecular dynamics (MD) simulation trajectories. The heuristic formula for the calculation of entropies from the covariance matrix of atom-positional fluctuations was tested. The approximation formula for entropy was obtained by comparing the results with analytical expressions for an ensemble of harmonic oscillators, for the ideal gas, and to the numerical results obtained from the equation of state for the Lennard-Jones fluid.