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KB Resources tagged computational-chemistry

Title Category Tags Skill Level
Awesome Jupyter Widgets (for building interactive scientific workflows or science gateway tools) Learning aicomputer-graphicsplotting +33 more tags Beginner, Intermediate, and Advanced
CHARMM Links to Install, Run, and Troubleshoot MD Simulations Learning charmmmolecular-dynamicsnamd +1 more tags Beginner and Intermediate
DeepChem Tool pytorchtensorflowcomputational-chemistry Beginner, Intermediate, and Advanced
Gaussian 16 Tool gaussiancomputational-chemistry Intermediate and Advanced
How the Little Jupyter Notebook Became a Web App: Managing Increasing Complexity with nbdev Learning data-sharingdata-management-softwaredata-reproducibility +21 more tags Beginner, Intermediate, and Advanced
MDAnalysis - Python library for the analysis of molecular dynamics simulations Tool computational-chemistrymaterials-sciencepython Beginner, Intermediate, and Advanced
Molecular Dynamics Tutorials for Beginner's Learning cloud-computingambercharmm +4 more tags Beginner
MOPAC Tool computational-chemistry Intermediate and Advanced
Recommended Libraries for Cyberinfrastructure Users Developing Jupyter Notebooks Website aibig-datadata-analysis +26 more tags Beginner, Intermediate, and Advanced
Research Software Development in JupyterLab: A Platform for Collaboration Between Scientists and RSEs Learning aivisualizationbig-data +23 more tags Beginner and Intermediate
Research Software Engineering Training Materials Website astrophysicsdata-sciencenovel-accelerators +17 more tags Beginner, Intermediate, and Advanced
Science Gateway Tool/Web App Template (Jupyter Notebook + ipywidgets) Learning data-analysisgithubastrophysics +17 more tags Beginner