relentless: Transparent, reproducible molecular dynamics simulations for optimization.
| Autor: | Sreenivasan AN; McKetta Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712, USA.; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Petix CL; Department of Chemical Engineering, Auburn University, Auburn, Alabama 36849, USA., Sherman ZM; Department of Chemical Engineering, University of Washington, Seattle, Washington 98195, USA., Howard MP; Department of Chemical Engineering, Auburn University, Auburn, Alabama 36849, USA. |
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| Jazyk: | angličtina |
| Zdroj: | The Journal of chemical physics [J Chem Phys] 2024 Dec 07; Vol. 161 (21). |
| DOI: | 10.1063/5.0233683 |
| Abstrakt: | relentless is an open-source Python package that enables the optimization of objective functions computed using molecular dynamics simulations. It has a high-level, extensible interface for model parameterization; setting up, running, and analyzing simulations natively in established software packages; and gradient-based optimization. We describe the design and implementation of relentless in the context of relative entropy minimization, and we demonstrate its abilities to design pairwise interactions between particles that form targeted structures. relentless aims to streamline the development of computational materials design methodologies and promote the transparency and reproducibility of complex workflows integrating molecular dynamics simulations. (© 2024 Author(s). Published under an exclusive license by AIP Publishing.) |
| Databáze: | MEDLINE |
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