ABSTRACT
The molecular mechanics is useful for dealing with small molecules and large biological systems or material assemblies with thousands of millions of atoms. The atomic molecular mechanics are listed as under: each atom acts as a simulated single particle; each particle is assigned a radius, polarizability, and a constant net charge; and bonded interactions act as springs, with an equilibrium distance equal to experimental or calculated bond length. The bead model is used to develop the grounds for molecular mechanics and dynamic entities with symmetric or highest occupied molecular orbitals and lowest unoccupied molecular orbitals. In such processes the distribution of the molecular forces is aligned around the atoms through chemical bonds and is critical and a deciding factor for the molecular activities. Molecular dynamics simulates the movements of n number of atoms in molecules, which are noted as the n-body simulation systems.
