computational-chemistry
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CI Links
| 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, ondemand, science-gateway, c++, jupyterhub, python | Beginner, Intermediate, Advanced |
| CHARMM Links to Install, Run, and Troubleshoot MD Simulations | Learning | charmm, molecular-dynamics, namd, computational-chemistry | Beginner, Intermediate |
| DeepChem | Tool | pytorch, tensorflow, computational-chemistry | Beginner, Intermediate, Advanced |
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People with Expertise
Mark Perri
Sonoma State University
Programs
Campus Champions
Roles
researcher/educator, research computing facilitator
Expertise
Balamurugan Desinghu
Rutgers, the State University of New Jersey
Programs
ACCESS CSSN, Campus Champions, CAREERS, Northeast
Roles
mentor, research computing facilitator, cssn, Consultant
Expertise
Torey Battelle
Colorado School of Mines
Roles
mentor, regional facilitator, CampusChampionsAdmin, research computing facilitator, Affinity Group Leader, regional admin
