Assessment of numerical optimization algorithms for the development of molecular models

DOI10.1016/J.CPC.2010.01.001zbMath1205.82029OpenAlexW1968779717MaRDI QIDQ615160

Marco Hülsmann, Jadran Vrabec, Dirk Reith, Astrid Maaß

Publication date: 5 January 2011

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2010.01.001

zbMATH Keywords

Lennard-Jones potentialnumerical optimizationgradient-based algorithmsmolecular modelsvapor-liquid equilibrium

Mathematics Subject Classification ID

Statistical mechanics of liquids (82D15) Statistical mechanics of gases (82D05) Methods of reduced gradient type (90C52)

Related Items (2)

SpaGrOW -- a derivative-free optimization scheme for intermolecular force field parameters based on sparse grid methods ⋮ Automated parameterization of intermolecular pair potentials using global optimization techniques

Uses Software

• YASP

Cites Work

• \texttt{GROW}: a gradient-based optimization workflow for the automated development of molecular models
• Numerical Optimization
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