Convergence analysis of truncated incomplete Hessian Newton minimization method and application in biomolecular potential energy minimization

DOI10.1007/S10589-009-9252-7MaRDI QIDQ535293zbMATH OpenOpenAlexFDO

Authors Dexuan Xie, Mazen G. Zarrouk

Publication date 11 May 2011

Published in Computational Optimization and Applications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10589-009-9252-7

zbMATH Keywords

convergence analysisincomplete Hessian Newton methodmolecular potential minimizationtruncated-Newton method

Mathematics Subject Classification ID

Applications of mathematical programming (90C90) Methods of quasi-Newton type (90C53)

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Cites work

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• An incomplete Hessian Newton minimization method and its application in a chemical database problem
• Computational and Information Science
• Efficient Implementation of the Truncated-Newton Algorithm for Large-Scale Chemistry Applications
• Function minimization by conjugate gradients
• Line search algorithms with guaranteed sufficient decrease
• Matrix computations.
• Molecular Modeling of Proteins and Mathematical Prediction of Protein Structure
• Molecular modeling and simulation. An interdisciplinary guide
• Newton-type methods for unconstrained and linearly constrained optimization
• Principal component analysis combined with truncated-Newton minimization for dimensionality reduction of chemical databases
• Remark on Algorithm 702—the updated truncated Newton minimization package
• TNPACK—A truncated Newton minimization package for large-scale problems
• Truncated-Newton algorithms for large-scale unconstrained optimization

Cited in

(1)

• An incomplete Hessian Newton minimization method and its application in a chemical database problem

Describes a project that uses

Uses Software

• TNPACK
• NAMD
• Gromacs
• CHARMM
• GROMOS

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