SpaGrOW -- a derivative-free optimization scheme for intermolecular force field parameters based on sparse grid methods
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Publication:280560
DOI10.3390/E15093640zbMATH Open1337.81138OpenAlexW2082581179MaRDI QIDQ280560FDOQ280560
Authors: Marco Hülsmann, Dirk Reith 
Publication date: 10 May 2016
Published in: Entropy (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.3390/e15093640
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atomistic modelsderivative-free optimizationforce field parameterizationmolecular simulationssmoothing proceduressparse grids
Cites Work
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- \texttt{GROW}: a gradient-based optimization workflow for the automated development of molecular models
- Assessment of numerical optimization algorithms for the development of molecular models
Cited In (6)
- Optimization of black-box problems using Smolyak grids and polynomial approximations
- \texttt{GROW}: a gradient-based optimization workflow for the automated development of molecular models
- Assessment of numerical optimization algorithms for the development of molecular models
- Optimal determination of force field parameters for reduced molecular dynamics model
- A Sparse Interpolation Algorithm for Dynamical Simulations in Computational Chemistry
- Automated parameterization of intermolecular pair potentials using global optimization techniques
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