README.md

metadata

license: mit

Timewarp datasets

This dataset contains molecular dynamics simulation data that was used to train the neural networks in the NeurIPS 2023 paper Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics.

This dataset consists of many molecular dynamics trajectories of small peptides (2-4 amino acids) simulated with an implicit water force field.