ParAMS: Parameter Optimization for Atomistic and Molecular SimulationsClick to copy article linkArticle link copied!
- Leonid KomissarovLeonid KomissarovCenter for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, B-9052 Ghent, BelgiumSoftware for Chemistry & Materials (SCM) B.V., De Boelelaan 1083, 1081 HV Amsterdam, The NetherlandsMore by Leonid Komissarov
- Robert RügerRobert RügerSoftware for Chemistry & Materials (SCM) B.V., De Boelelaan 1083, 1081 HV Amsterdam, The NetherlandsMore by Robert Rüger
- Matti HellströmMatti HellströmSoftware for Chemistry & Materials (SCM) B.V., De Boelelaan 1083, 1081 HV Amsterdam, The NetherlandsMore by Matti Hellström
- Toon Verstraelen*Toon Verstraelen*Email: [email protected]Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, B-9052 Ghent, BelgiumMore by Toon Verstraelen
Abstract
This work introduces ParAMS—a versatile Python package that aims to make parametrization workflows in computational chemistry and physics more accessible, transparent, and reproducible. We demonstrate how ParAMS facilitates the parameter optimization for potential energy surface (PES) models, which can otherwise be a tedious specialist task. Because of the package’s modular structure, various functionality can be easily combined to implement a diversity of parameter optimization protocols. For example, the choice of PES model and the parameter optimization algorithm can be selected independently. An illustration of ParAMS’ strengths is provided in two case studies: (i) a density functional-based tight binding (DFTB) repulsive potential for the inorganic ionic crystal ZnO and (ii) a ReaxFF force field for the simulation of organic disulfides.
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This article is cited by 9 publications.
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- Michael Freitas Gustavo, Matti Hellström, Toon Verstraelen. Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert–Schmidt Independence Criterion. Journal of Chemical Theory and Computation 2023, 19
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, 2557-2573. https://doi.org/10.1021/acs.jctc.2c01320
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, 9587-9596. https://doi.org/10.1021/acs.jpcc.2c02412
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, 5931-5937. https://doi.org/10.1021/acs.jcim.1c01170
- Leonid Komissarov, Lukas Krep, Felix Schmalz, Wassja A. Kopp, Kai Leonhard, Toon Verstraelen. A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development. ChemPhysChem 2023, 122 https://doi.org/10.1002/cphc.202200786
- Michael Freitas Gustavo, Toon Verstraelen. GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations. Journal of Cheminformatics 2022, 14
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https://doi.org/10.1186/s13321-022-00581-z
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- Michael Freitas Gustavo, Toon Verstraelen. Reparameterization of Computational Chemistry Force Fields Using GloMPO (Globally Managed Parallel Optimization). 2021, 150-156. https://doi.org/10.1007/978-3-030-92121-7_13
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