Variational approach for minimizing Lennard-Jones energies
نویسندگان
چکیده
منابع مشابه
A Variational Approach for Minimizing Lennard-jones Energies
A variational method for computing conformational properties of molecules with Lennard-Jones potentials for the monomer-monomer interactions is presented. The approach is tailored to deal with angular degrees of freedom, rotors, and consists in the iterative solution of a set of deterministic equations with annealing in temperature. The singular short-distance behaviour of the Lennard-Jones pot...
متن کاملAn Infeasible Point Method for Minimizing the Lennard-Jones Potential
Minimizing the Lennard-Jones potential, the most-studied model problem for molecular conformation, is an unconstrained global optimization problem with a large number of local minima. In this paper, the problem is reformulated as an equality constrained nonlinear programming problem with only linear constraints. This formulation allows the solution to approached through infeasible configuration...
متن کاملVariational evolution of one-dimensional Lennard-Jones systems
Scope of this paper is twofold: on one hand we continue the study of LennardJones systems from the standpoint of variational principles, on the other hand these allow to provide a non-trivial example within the theory of minimizing movements. In a one-dimensional static setting, Lennard-Jones systems have been shown to be equivalent to energies of Fracture Mechanics using the notion of equivale...
متن کاملA global optimization approach for Lennard-Jones microclusters
A global optimization approach is proposed for finding the global minimum energy configuration of Lennard-Jones microclusters. First, the original nonconvex total potential energy function, composed by rational polynomials, is transformed to the difference of two convex functions (DC transformation) via a novel procedure performed for each pair potential that constitute the total potential ener...
متن کاملA Brief Review on Results and Computational Algorithms for Minimizing the Lennard-Jones Potential
The Lennard-Jones (LJ) Potential Energy Problem is to construct the most stable form of N atoms of a molecule with the minimal LJ potential energy. This problem has a simple mathematical form
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ژورنال
عنوان ژورنال: Physical Review E
سال: 1996
ISSN: 1063-651X,1095-3787
DOI: 10.1103/physreve.53.1725