Open-Source Molecular Modeling Software in Chemical Engineering Focusing on the Molecular Simulation Design Framework
| Autor: | Ray A. Matsumoto, Justin B. Gilmer, Sharon C. Glotzer, Arthi Jayaraman, Ramanish Singh, Eric Jankowski, Peter T. Cummings, Ryan S. DeFever, Akos Ledeczi, Clare McCabe, Joshua T. Anderson, J. Ilja Siepmann, Jeremy C. Palmer, Edward J. Maginn, Jeffrey J. Potoff, Christopher R. Iacovella, Brad Crawford |
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| Rok vydání: | 2020 |
| Předmět: |
Design framework
Environmental Engineering Computer science business.industry General Chemical Engineering Molecular simulation 02 engineering and technology Python (programming language) 021001 nanoscience & nanotechnology Open source Molecular modelling Software 020401 chemical engineering Chemical engineering Component-based software engineering Key (cryptography) 0204 chemical engineering 0210 nano-technology business computer Biotechnology computer.programming_language |
| Popis: | Molecular simulation has emerged as an important sub-field of chemical engineering, due in no small part to the leadership of Keith Gubbins. A characteristic of the chemical engineering molecular simulation community is the commitment to freely share simulation codes and other key software components required to perform a molecular simulation under open-source licenses and distribution on public repositories such as GitHub. Here we provide an overview of open-source molecular modeling software in Chemical Engineering, with focus on the Molecular Simulation Design Framework (MoSDeF). MoSDeF is an open-source Python software stack that enables facile use of multiple open-source molecular simulation engines, while at the same time ensuring maximum reproducibility. |
| Databáze: | OpenAIRE |
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