Automated parameterization of intermolecular pair potentials using global optimization techniques

DOI10.1016/J.CPC.2014.08.022zbMath1360.65174OpenAlexW2079448365MaRDI QIDQ525739

Dirk Reith, Andreas Krämer, Marco Hülsmann, Thorsten Köddermann

Publication date: 5 May 2017

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://nbn-resolving.org/urn:nbn:de:hbz:1044-opus-13119

zbMATH Keywords

optimizationmolecular simulationautomationmolecular modelingforce field parameters

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Numerical optimization and variational techniques (65K10)

Uses Software

• Unnamed Item
• COSMOS
• Gromacs
• CMA-ES
• DesParO
• GAMESS-UK
• GROW
• Wolf2Pack

Cites Work

• Unnamed Item
• Global optimization of statistical functions with simulated annealing
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• Assessment of numerical optimization algorithms for the development of molecular models
• Parallel radial basis function methods for the global optimization of expensive functions
• The particle swarm optimization algorithm: Convergence analysis and parameter selection
• Lipschitzian optimization without the Lipschitz constant
• Differential evolution -- a simple and efficient heuristic for global optimization over continuous spaces
• Data Analytics
• Taboo Search: An Approach to the Multiple Minima Problem
• Introduction to Derivative-Free Optimization
• `` Direct Search Solution of Numerical and Statistical Problems
• A Simplex Method for Function Minimization
• Global optimization on funneling landscapes
• A radial basis function method for global optimization

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