KB Resources tagged computational-chemistry

Title Category Tags Skill Level
Awesome Jupyter Widgets (for building interactive scientific workflows or science gateway tools) Learning ai, computer-graphics, plotting, visualization, big-data, data-analysis, deep-learning, image-processing, machine-learning, monte-carlo, neural-networks, data-sharing, data-lifecycle, data-management, data-management-software, data-reproducibility, github, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, open-ondemand, science-gateway, c++, jupyterhub, python Beginner, Intermediate, and Advanced
CHARMM Links to Install, Run, and Troubleshoot MD Simulations Learning charmm, molecular-dynamics, namd, computational-chemistry Beginner and Intermediate
DeepChem Tool pytorch, tensorflow, computational-chemistry Beginner, Intermediate, and Advanced
Gaussian 16 Tool gaussian, computational-chemistry Intermediate and Advanced
How the Little Jupyter Notebook Became a Web App: Managing Increasing Complexity with nbdev Learning data-sharing, data-management-software, data-reproducibility, github, workflow, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, science-gateway, software-carpentry, jupyterhub, programming, python Beginner, Intermediate, and Advanced
MDAnalysis - Python library for the analysis of molecular dynamics simulations Tool computational-chemistry, materials-science, python Beginner, Intermediate, and Advanced
Molecular Dynamics Tutorials for Beginner's Learning cloud-computing, amber, charmm, gromacs, molecular-dynamics, namd, computational-chemistry Beginner
MOPAC Tool computational-chemistry Intermediate and Advanced
Recommended Libraries for Cyberinfrastructure Users Developing Jupyter Notebooks Website ai, big-data, data-analysis, machine-learning, data-sharing, data-lifecycle, data-management, data-management-software, data-reproducibility, data-wrangling, github-pages, workflow, astrophysics, data-science, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, science-gateway, conda, jupyterhub, python Beginner, Intermediate, and Advanced
Research Software Development in JupyterLab: A Platform for Collaboration Between Scientists and RSEs Learning ai, visualization, big-data, data-analysis, deep-learning, machine-learning, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, open-ondemand, science-gateway, c++, jupyterhub, python, r Beginner and Intermediate
Research Software Engineering Training Materials Website astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, git, training, workforce-development, programming, programming-best-practices, version-control Beginner, Intermediate, and Advanced
Science Gateway Tool/Web App Template (Jupyter Notebook + ipywidgets) Learning data-analysis, github, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, open-ondemand, science-gateway, jupyterhub, python Beginner