Assessment of numerical optimization algorithms for the development of molecular models

DOI10.1016/J.CPC.2010.01.001zbMATH Open1205.82029OpenAlexW1968779717MaRDI QIDQ615160FDOQ615160

Authors Marco Hülsmann, Jadran Vrabec, Astrid Maaß, Dirk Reith 

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

numerical optimizationLennard-Jones potentialgradient-based algorithmsmolecular modelsvapor-liquid equilibrium

Mathematics Subject Classification ID

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

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Cites Work

• scientific article; zbMATH DE number 1708113 (Why is no real title available?)
• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• Numerical Optimization
• \texttt{GROW}: a gradient-based optimization workflow for the automated development of molecular models

Cited In (4)

• SpaGrOW -- a derivative-free optimization scheme for intermolecular force field parameters based on sparse grid methods
• \texttt{GROW}: a gradient-based optimization workflow for the automated development of molecular models
• New potential model for molecular dynamic simulation of liquid HF. I—Parameter optimization for charge equilibration method
• Automated parameterization of intermolecular pair potentials using global optimization techniques

Uses Software

• YASP

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