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@HITS-MBM

HITS gGmbH – Molecular Biomechanics (MBM)

The Molecular Biomechanics group, headed by Dr. Frauke Gräter, makes use and further develops various computational and theoretical techniques.

Popular repositories

  1. conan conan Public

    Analysis of contacts in molecular dynamics trajectories

    Python 40 12

  2. gromacs-fda gromacs-fda Public

    Force Distribution Analysis (FDA) for GROMACS

    C++ 28 11

  3. kimmdy kimmdy Public

    reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)

    Python 10 4

  4. HAT_prediction_GNN HAT_prediction_GNN Public

    Graph NN models for predicting HAT energy barriers

    PureBasic 2

  5. gromacs-fda-vmd gromacs-fda-vmd Public

    VMD plugins to visualize pairwise forces and atomic stress

    PostScript 1 1

  6. fda-archive fda-archive Public

    Older Force Distribution Analysis for GROMACS versions

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