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Examples for AA and CG cases - #8
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Changes made in this Pull Request:
examples/input_data/and update.gitignorefor the new layout.postprocess-prot.shunderexamples/input_data/MD-HEWL-303K/.01_AA-alanine-dipeptide-gas-300K.ipynb(all-atom gas FRESEAN) and02_AA_CG-hewl-solution-300K.ipynb(AA vs CG HEWL comparison).FRESEAN.run()pipeline options (read_traj,compute_vdos,compute_modes) in both notebooks; calls use explicit defaults (True).examples/README.mdfor paths, inputs, and how to run the notebooks.PR Checklist