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

DOI10.1016/J.CPC.2009.10.024zbMath1205.82021OpenAlexW2094866743MaRDI QIDQ615088

Thorsten Köddermann, Jadran Vrabec, Dirk Reith, Marco Hülsmann

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.2009.10.024

zbMATH Keywords

molecular simulationnumerical optimizationatomistic modelsgradient-based algorithms\texttt{GROW} software toolforce field designphase change properties

Mathematics Subject Classification ID

Methods of reduced gradient type (90C52) Software, source code, etc. for problems pertaining to statistical mechanics (82-04)

Related Items (3)

SpaGrOW -- a derivative-free optimization scheme for intermolecular force field parameters based on sparse grid methods ⋮ Assessment of numerical optimization algorithms for the development of molecular models ⋮ Automated parameterization of intermolecular pair potentials using global optimization techniques

Uses Software

• GROW

Cites Work

• Numerical Optimization
• Unnamed Item
• Unnamed Item

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