Knowledge Base Resources
Contributed by cyberinfrastructure professionals (researchers, research computing facilitators, research software engineers and HPC system administrators), these resources are shared through the ConnectCI community platform. Add resources you find helpful!
Enhanced Sampling for MD simulations
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Building Anaconda Navigator applications
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This tutorial explains how to create an Anaconda Navigator Application (app) for JupyterLab. It is intended for users of Windows, macOS, and Linux who want to generate an Anaconda Navigator app conda package from a given recipe. Prior knowledge of conda-build or conda recipes is recommended.
Conda
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Conda is a popular package management system. This tutorial introduces you to Conda and walks you through managing Python, your environment, and packages.
Electric field analyses for molecular simulations
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Tool to compute electric fields from molecular simulations
Working with Python on HPC Clusters
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This tutorial series and documentation covers topics on using Python on HPC clusters. The specific steps are based on the HOPPER cluster at George Mason University in Fairfax, VA. They should be implementable on most HPC clusters that have the SLURM scheduler installed, the Environment Modules system for managing packages and Open onDemand for a web-based GUI to access the cluster resources.
