In molecular mechanics, current generation potential energy functions provide a reasonably good compromise between accuracy and effectiveness. This paper firstly reviewed several most commonly used classical potential energy functions and their optimization methods used for energy minimization. To minimize a potential energy function, about 95% efforts are spent on the Lennard-Jones potential o...

We show that a number of model liquids at fixed volume exhibit strong correlations between equilibrium fluctuations of the configurational parts of (instantaneous) pressure and energy. We present detailed results for 13 systems, showing in which systems these correlations are significant. These include Lennard-Jones liquids (both single- and two-component) and several other simple liquids, neit...

It is known, that the Leonard–Jones (L–J) potential describes the interaction of atoms of simple non-polar gases [1]. However, at large distances between atoms the interaction forces fall faster, than it is described by the L–J potential [1]. The corresponding corrections (including light atoms) are suggested in papers [2]–[6]. These authors had a suspicion, that, for light atoms, either L–J fo...