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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.

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  1. conan conan Public

    Analysis of contacts in molecular dynamics trajectories

    Python 41 13

  2. gromacs-fda gromacs-fda Public

    Force Distribution Analysis (FDA) for GROMACS

    C++ 31 12

  3. kimmdy kimmdy Public

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

    Python 11 4

  4. gromacs-fda-vmd gromacs-fda-vmd Public

    VMD plugins to visualize pairwise forces and atomic stress

    PostScript 1 2

  5. HAT_prediction_GNN HAT_prediction_GNN Public

    Graph NN models for predicting HAT energy barriers

    PureBasic 1

  6. fda-archive fda-archive Public

    Older Force Distribution Analysis for GROMACS versions

Repositories

Showing 10 of 13 repositories
  • gromacs-fda Public

    Force Distribution Analysis (FDA) for GROMACS

    HITS-MBM/gromacs-fda’s past year of commit activity
    C++ 31 12 7 0 Updated Jun 18, 2024
  • col_breaker Public

    Simulation code of a super coarse grained collagen model, that is breakable under force.

    HITS-MBM/col_breaker’s past year of commit activity
    Python 0 0 0 0 Updated Nov 10, 2023
  • HAT_prediction_GNN Public

    Graph NN models for predicting HAT energy barriers

    HITS-MBM/HAT_prediction_GNN’s past year of commit activity
    PureBasic 1 MIT 0 0 0 Updated Feb 7, 2023
  • gromacs-developments Public Forked from gromacs/gromacs

    A development version of GROMACS with extra feature branches by Molecular Biomechanics (MBM) group at HITS.

    HITS-MBM/gromacs-developments’s past year of commit activity
    C++ 0 LGPL-2.1 335 0 0 Updated Nov 8, 2021
  • gromacs-fda-vmd Public

    VMD plugins to visualize pairwise forces and atomic stress

    HITS-MBM/gromacs-fda-vmd’s past year of commit activity
    PostScript 1 2 0 0 Updated Feb 12, 2020
  • kimmdy Public

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

    HITS-MBM/kimmdy’s past year of commit activity
    Python 11 GPL-3.0 4 0 0 Updated Nov 19, 2019
  • conan Public

    Analysis of contacts in molecular dynamics trajectories

    HITS-MBM/conan’s past year of commit activity
    Python 41 GPL-3.0 13 4 0 Updated Nov 4, 2019
  • redox-potential Public

    Redox potential of a protein disuflide bond

    HITS-MBM/redox-potential’s past year of commit activity
    Makefile 0 1 1 0 Updated May 13, 2019
  • isopeptide-bonds Public

    Isopeptide bonds forcefield files

    HITS-MBM/isopeptide-bonds’s past year of commit activity
    0 0 0 0 Updated May 13, 2019
  • hits-mbm.github.io Public

    HITS MBM GitHub page

    HITS-MBM/hits-mbm.github.io’s past year of commit activity
    0 0 0 0 Updated Jul 4, 2018
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