is reported for the most important quantities. The force-field parameters considered are atomic mass (m), reference bond lengths (collectively noted b o ), reference bond angles or dihedral angles (collectively noted θ o ), Lennard-Jones parameters (c 6 and c 12 ), atomic partial charge (q), and reaction-field permittivity (ε RF ). The Lennard-Jones parameters c 6 and c 12 correspond to singleatom square-root dispersion and repulsion coefficients, respectively. Their products determine the magnitude of the corresponding interactions for two given atoms (geometric-mean combination rule ). The configurational variables considered are time (t), coordinate (r), volume (V ), velocity (v), momentum (p), and force (F). The thermodynamic observables considered are the Hamiltonian (H ), kinetic energy (K ), potential energy (U), virial (W ), temperature (T ), pressure (P), number density (ρ), isothermal compressibility (κ), and relative dielectric permittivity (ε).