Contains data used to generate the tables and figures in the manuscript: "GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems".
contains the scripts and data used to generate fig.1, fig.2, and fig.3 in the manuscript. Also contains the geometry files for alanine dipeptide.
contains the scripts and data used to generate fig4, fig.5 and fig.6 in the manuscript. Also contains GPU-dftb and plumed input files used in performing metadynamics caculations.
script used to create the gpu-dftb-plumed image using HPC container maker (refer: https://github.com/NVIDIA/hpc-container-maker).