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MDSAPT_demo

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Name		Name	Last commit message	Last commit date
.gitignore		.gitignore
MD-SAPT_demo.ipynb		MD-SAPT_demo.ipynb
README.md		README.md
environment.yml		environment.yml
error_input.yaml		error_input.yaml
input.yaml		input.yaml
results.pkl		results.pkl
testtop.psf		testtop.psf
testtraj.dcd		testtraj.dcd

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MDSAPT Demo Notebook

This repo contains a notebook for demonstrating MDSAPT. See the MDSAPT repo for the source code.

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