Using Machine Learning to Analyze Molecular Dynamics Simulations of Biomolecules

This repository contains the input files required to conduct the tutorial outlined in the corresponding manuscript. The contents of this repository are as follows: Tutorial.ipynbinput-files├── cov1pairs_resids.15.txt: Text file of residue pairs for SARS-CoV and ACE2├── cov2pairs_resids.15.txt: Text file of residue pairs for SARS-CoV-2 and ACE2├── cropped_cov1_run1.npy: File containing pairwise distances for the first replica of SARS-CoV├── cropped_cov1_run2.npy: File containing pairwise distances for the second replica of SARS-CoV├── cropped_cov2_run1.npy: File containing pairwise distances for the first replica of SARS-CoV-2├── cropped_cov2_run1.npy: File containing pairwise distances for the second replica of SARS-CoV-2