Minimization of Molecular Potential Energy Function Using Laplacian Salp Swarm Algorithm (LX-SSA)

Abstract

AbstractOptimization of molecular potential energy problem is a computationally expensive problem. The number of local minimizers shows exponential growth with the size of the molecules, showing that solving molecular potential energy function is a challenging task. The most stable conformation of a molecule corresponds to finding its global minimum potential energy, which dominates most of its properties. In this paper, a metaheuristic algorithm named Laplacian Salp Swarm Algorithm (LX-SSA) has been applied on the molecular potential energy function to find its global optimal solution, and the results have been compared with several other existing metaheuristic algorithms. The results display the efficiency of LX-SSA over other algorithms. On an independent set of coordinates which solely involves torsion angles, the minimum value of molecular potential energy is obtained. This study presents computational findings with 100 degrees of freedom efficiently.KeywordsMolecular potential energy functionMolecular conformationLaplacian Salp Swarm AlgorithmSwarm