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Title: GitHub - CHTC/tutorial-CHTC-AF3: Tutorial on running Alphafold3 on CHTC's GPU open capacity.

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Description: Tutorial on running Alphafold3 on CHTC's GPU open capacity. - CHTC/tutorial-CHTC-AF3

Open Graph Description: Tutorial on running Alphafold3 on CHTC's GPU open capacity. - CHTC/tutorial-CHTC-AF3

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READMEhttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#predicting-protein-structures-with-alphafold3-on-the-chtc-gpu-capacity
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#introduction
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3/blob/main/.images/af3_overview.png
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Tutorial Setuphttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#tutorial-setup
Understanding the AlphaFold3 Workflowhttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#understanding-the-alphafold3-workflow
Running AlphaFold3 on CHTChttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#running-alphafold3-on-chtc
Set Up Your Software Environmenthttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#set-up-your-software-environment
Data Wrangling and Preparing AlphaFold3 Inputshttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#data-wrangling-and-preparing-alphafold3-inputs
Preparing Your List of (AlphaFold) Jobshttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#preparing-your-list-of-alphafold-jobs
Submit Your AlphaFold3 Jobs - CPU-Intensive Alignment Generation (Step 1)https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#submit-your-alphafold3-jobs---cpu-intensive-alignment-generation-step-1
AlphaFold3 Databases Availability on CHTChttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#alphafold3-databases-availability-on-chtc
Submit Your AlphaFold3 Jobs - GPU-Accelerated Structural Prediction (Step 2)https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#submit-your-alphafold3-jobs---gpu-accelerated-structural-prediction-step-2
Visualize Your AlphaFold3 Resultshttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#visualize-your-alphafold3-results
Next Stepshttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#next-steps
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Overview: AlphaFold3 Data Pipeline Executable (Data-Only Stage)https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#overview-alphafold3-data-pipeline-executable-data-only-stage
Overview: AlphaFold3 Inference Pipeline Executablehttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#overview-alphafold3-inference-pipeline-executable
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https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#tutorial-setup
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#before-you-begin
CHTC Account Request Pagehttps://chtc.cs.wisc.edu/uw-research-computing/form.html
"Roadmap to getting started "https://chtc.cs.wisc.edu/uw-research-computing/htc-roadmap/
"Practice: Submit HTC Jobs using HTCondor"https://chtc.cs.wisc.edu/uw-research-computing/htcondor-job-submission
DeepMind AlphaFold Teamhttps://github.com/google-deepmind/alphafold3/blob/main/docs/installation.md#obtaining-model-parameters
"Roadmap to getting started "https://chtc.cs.wisc.edu/uw-research-computing/htc-roadmap/
"Practice: Submit HTC Jobs using HTCondor"https://chtc.cs.wisc.edu/uw-research-computing/htcondor-job-submission
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Transfer Files between CHTC and your Computerhttps://chtc.cs.wisc.edu/uw-research-computing/transfer-files-computer
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#about-the-dataset
Setting Up AlphaFold3 Input JSONs and Job Directorieshttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#setting-up-alphafold3-input-jsons-and-job-directories
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https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#understanding-the-alphafold3-workflow
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#the-cpu-only-pipeline-generating-alignments-stage-1
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#the-gpu-accelerated-pipeline-structural-prediction-stage-2
Key AF3 GPU considerationshttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#key-af3-gpu-considerations
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#running-alphafold3-on-chtc
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Submit Multiple Jobs Using HTCondorhttps://chtc.cs.wisc.edu/uw-research-computing/multiple-jobs.html
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#submit-your-alphafold3-jobs---cpu-intensive-alignment-generation-step-1
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3/blob/main/.images/data_pipeline.png
link to sectionhttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#overview-alphafold3-data-pipeline-executable-data-only-stage
Setting Up AlphaFold3 Input JSONs and Job Directorieshttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#data-wrangling-and-preparing-alphafold3-inputs
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#alphafold3-databases-on-chtc
Request variable memoryhttps://chtc.cs.wisc.edu/uw-research-computing/variable-memory#use-retry_request_memory
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#submit-your-alphafold3-jobs---gpu-accelerated-structural-prediction-step-2
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3/blob/main/.images/inference_pipeline.png
link to sectionhttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#overview-alphafold3-inference-pipeline-executable
Scale Beyond Local HTC Capacityhttps://chtc.cs.wisc.edu/uw-research-computing/scaling-htc
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#choosing-appropriate-gpu-resources
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#visualize-your-alphafold3-results
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https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#next-steps
CHTC Help Pagehttps://chtc.cs.wisc.edu/uw-research-computing/get-help.html
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#reference-material
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#overview-alphafold3-data-pipeline-executable-data-only-stage
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#1-checking-for-pre-staged-af3-databases
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Handling Large Complexeshttps://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3/blob/main
AlphaFold3 GitHub Repositoryhttps://github.com/google-deepmind/alphafold3/
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#7-packaging-results
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#8-cleanup
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#glossary
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Using Apptainer/Singularity Containershttps://chtc.cs.wisc.edu/uw-research-computing/apptainer-htc#main
Using Docker Containershttps://chtc.cs.wisc.edu/uw-research-computing/docker-jobs#main
Using Software on CHTChttps://chtc.cs.wisc.edu/uw-research-computing/software-overview-htc#main
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#data
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#key-af3-data-components-include
Data Staging and Transfer to Jobshttps://chtc.cs.wisc.edu/uw-research-computing/htc-job-file-transfer
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#gpus
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#key-af3-gpu-considerations
GPU Guide on CHTC Documentation Portalhttps://chtc.cs.wisc.edu/uw-research-computing/gpu-jobs
https://patch-diff.githubusercontent.com/CHTC/tutorial-CHTC-AF3#getting-help
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Email, Office Hours, and 1-1 Meetingshttps://chtc.cs.wisc.edu/uw-research-computing/get-help.html
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