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niklastr/
vacuum_peptides

Name: vacuum_peptides
Creator: niklastr
License: https://spdx.org/licenses/CC-BY-4.0.html

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Vacuum Peptide Ensembles

Molecular-dynamics trajectories derived from ManyPeptidesMD. This repository provides vacuum ensembles for a small subset of peptides, initialized from ManyPeptidesMD conformers.

	Overview

Path Model Use

trajectories/v1/ Amber14, peptide only Gas-phase sampling

webdatasets/v1/300K/ Streamable samples from the 300 K state Model training

webdatasets/v1/300-500K/ Streamable samples from all REMD states Temperature-conditioned… See the full description on the dataset page: https://huggingface.co/datasets/niklastr/vacuum_peptides.