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Achievement: YOLO

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  1. Enhanced-Sampling-in-AMBER-tutorial Enhanced-Sampling-in-AMBER-tutorial Public

    Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)

    Python 2 1

  2. NEP-GPUMD-tutorial NEP-GPUMD-tutorial Public

    An example of training a NEP potential on Pt@zeolite database and running a GPUMD simulation

    Shell

  3. NSF_ACCESS_template NSF_ACCESS_template Public

    LaTeX template to write proposals for NSF ACCESS requests

    TeX

  4. ParGaMD ParGaMD Public

    Parallelizable Gaussian Accelerated Molecular Dynamics

    Shell 3 1

  5. Data_Au_Zeo_Diffusion Data_Au_Zeo_Diffusion Public

    Supporting Data for "Stability and Dynamics of Zeolite-confined Gold Nanoclusters"

    Jupyter Notebook

  6. ParMetaD ParMetaD Public

    GPU Parallelizable Metadynamics simulations

    Shell