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Automated parameterization of intermolecular pair potentials using global optimization techniques

  • In this work, different global optimization techniques are assessed for the automated development of molecular force fields, as used in molecular dynamics and Monte Carlo simulations. The quest of finding suitable force field parameters is treated as a mathematical minimization problem. Intricate problem characteristics such as extremely costly and even abortive simulations, noisy simulation results, and especially multiple local minima naturally lead to the use of sophisticated global optimization algorithms. Five diverse algorithms (pure random search, recursive random search, CMA-ES, differential evolution, and taboo search) are compared to our own tailor-made solution named CoSMoS. CoSMoS is an automated workflow. It models the parameters’ influence on the simulation observables to detect a globally optimal set of parameters. It is shown how and why this approach is superior to other algorithms. Applied to suitable test functions and simulations for phosgene, CoSMoS effectively reduces the number of required simulations and real time for the optimization task.

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Document Type:Article
Author:Andreas Krämer, Marco Hülsmann, Thorsten Köddermann, Dirk Reith
Parent Title (English):Computer Physics Communications
First Page:3228
Last Page:3239
Publishing Institution:Hochschule Bonn-Rhein-Sieg
Date of first publication:2014/09/16
Copyright © 2014 Elsevier B.V. All rights reserved.
Keyword:Automation; Force field parameters; Molecular modeling; Molecular simulation; Optimization
Departments, institutes and facilities:Fachbereich Elektrotechnik, Maschinenbau, Technikjournalismus
Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE)
Dewey Decimal Classification (DDC):6 Technik, Medizin, angewandte Wissenschaften / 62 Ingenieurwissenschaften / 620 Ingenieurwissenschaften und zugeordnete Tätigkeiten
Entry in this database:2015/04/02
Licence (Multiple Languages):License LogoIn Copyright (Urheberrechtsschutz)