examples/opennucleome.md
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```
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#!/usr/bin/env bash
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## SBGrid OpenNucleome Example
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## https://github.com/ZhangGroup-MITChemistry/OpenNucleome
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##
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## Run three tutorials from tutorials/init_configs dir 
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-## Takes ~ 40 minutes on one NVIDIA GeForce GTX 1080 Ti
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##
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## James Vincent help@sbgrid.org
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## Jan 6, 2025
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-export SBGRID_ALLOW=true    # sbgrid internal only
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echo "SBGrid OpenNucleome Example"
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## Start SBGrid environment
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export SBGRID_ALLOW=true   ## sbgrid dev only
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source /programs/sbgrid.shrc
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## Set OpenNucleome version - from command: $ sbgrid-info -l opennucleome
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export OPENNUCLEOME_X=1.3.0
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## Verify CUDA GPU for OpenNucleome
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python.opennucleome -m testInstallation
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## Get repo
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rm -rf ./OpenNucleome
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git clone https://github.com/ZhangGroup-MITChemistry/OpenNucleome.git
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## configs_generation  
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cd ./OpenNucleome/tutorials/init_configs/configs_generation/
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jupyter.opennucleome nbconvert --to script  ConfigsGeneration.ipynb
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python.opennucleome ./ConfigsGeneration.py
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## configs_relaxation  
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cd ../configs_relaxation/
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jupyter.opennucleome nbconvert --to script ConfigsRelaxation.ipynb
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python.opennucleome ./ConfigsRelaxation.py
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## configs_selection
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cd ../configs_selection
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jupyter.opennucleome nbconvert --to script ConfigsSelection.ipynb
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python.opennucleome ./ConfigsSelection.py
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```
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