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chore(docs): update README.md
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add instructions to pull docker image
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bi-ran authored Nov 6, 2024
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Expand Up @@ -41,6 +41,8 @@ wget 'https://raw.githubusercontent.com/microsoft/AI2BMD/main/examples/chig.pdb'
# download the preprocessed and solvated Chignolin protein structure data files
wget --directory-prefix=chig_preprocessed 'https://raw.githubusercontent.com/microsoft/AI2BMD/main/examples/chig_preprocessed/chig-preeq.pdb'
wget --directory-prefix=chig_preprocessed 'https://raw.githubusercontent.com/microsoft/AI2BMD/main/examples/chig_preprocessed/chig-preeq-nowat.pdb'
# pull the docker image from the container registry
docker pull ghcr.io/microsoft/ai2bmd:latest
# launch the program, with all simulation parameters set to default values
# you may need to "sudo" the following line if the docker group is not configured for the user
./ai2bmd --prot-file chig.pdb --preprocess-dir chig_preprocessed --preeq-steps 0 --sim-steps 1000 --record-per-steps 1
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