High Quality Content by WIKIPEDIA articles! In computational chemistry, energy minimization methods are used to compute the equilibrium configuration of molecules and solids. Stable state of molecular systems correspond to global and local minimum on their potential energy surface. Starting from a non-equilbrium molecular geometry, energy minimization employs the mathematical procedure of optimization to move atoms so to reduce the net forces on the atoms until they become negligible. Like molecular dynamics and Monte-Carlo approaches, periodic boundary conditions have been allowed in energy minimization methods, to make small systems. A well established algorithm of energy minimization can be an efficient tool for molecular structure optimization.

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