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