Skip to content
@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 Loading

  1. conan conan Public

    Analysis of contacts in molecular dynamics trajectories

    Python 42 13

  2. gromacs-fda gromacs-fda Public

    Force Distribution Analysis (FDA) for GROMACS

    C++ 32 12

  3. kimmdy kimmdy Public

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

    Python 12 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

    C++ 32 12 7 0 Updated Jun 18, 2024
  • col_breaker Public

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

    Python 0 0 0 0 Updated Nov 10, 2023
  • HAT_prediction_GNN Public

    Graph NN models for predicting HAT energy barriers

    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.

    C++ 0 LGPL-2.1 348 0 0 Updated Nov 8, 2021
  • gromacs-fda-vmd Public

    VMD plugins to visualize pairwise forces and atomic stress

    PostScript 1 2 0 0 Updated Feb 12, 2020
  • kimmdy Public

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

    Python 12 GPL-3.0 4 0 0 Updated Nov 19, 2019
  • conan Public

    Analysis of contacts in molecular dynamics trajectories

    Python 42 GPL-3.0 13 4 0 Updated Nov 4, 2019
  • redox-potential Public

    Redox potential of a protein disuflide bond

    Makefile 0 1 1 0 Updated May 13, 2019
  • isopeptide-bonds Public

    Isopeptide bonds forcefield files

    0 0 0 0 Updated May 13, 2019
  • hits-mbm.github.io Public

    HITS MBM GitHub page

    0 0 0 0 Updated Jul 4, 2018
View all repositories