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@graeter-group

graeter-group

Biomolecular Mechanics Group at the Max Planck Institute for Polymer Research

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  1. grappa grappa Public

    A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM

    Python 65 8

  2. kimmdy kimmdy Public

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

    Python 26 9

Repositories

Showing 10 of 37 repositories
  • colbuilder Public

    Building collagen fibrils from amino acids sequences

    graeter-group/colbuilder's past year of commit activity
    Python 10 Apache-2.0 3 3 5 Updated Sep 15, 2026
  • backflip Public

    Fast protein backbone flexibility prediction model

    graeter-group/backflip's past year of commit activity
    Python 41 6 0 0 Updated Sep 9, 2026
  • grappa Public

    A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM

    graeter-group/grappa's past year of commit activity
    Python 65 GPL-3.0 8 5 0 Updated Sep 7, 2026
  • sith Public

    Splitting Intramolecular Tension via stretcHing, a novel method that decomposes the total electronic energy change of a stretched molecule into contributions from individual degrees of freedom.

    graeter-group/sith's past year of commit activity
    Python 5 GPL-3.0 3 0 0 Updated Aug 19, 2026
  • gmxtop Public
    graeter-group/gmxtop's past year of commit activity
    Python 3 0 0 0 Updated Jul 30, 2026
  • bbflow Public

    A flow matching model for generating conformational ensembles of protein backbones.

    graeter-group/bbflow's past year of commit activity
    Python 52 2 1 0 Updated May 22, 2026
  • hydrolysis-qmmm-workflow Public

    Workflow for QM/MM simulations of collagen triplehelix and single peptide hydrolysis

    graeter-group/hydrolysis-qmmm-workflow's past year of commit activity
    JavaScript 0 0 0 0 Updated May 8, 2026
  • kimmdy Public

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

    graeter-group/kimmdy's past year of commit activity
    Python 26 GPL-3.0 9 45 5 Updated Apr 27, 2026
  • kimmdy-dimerization-examples Public

    Examples displaying the usage of the kimmdy-dimerization plugin

    graeter-group/kimmdy-dimerization-examples's past year of commit activity
    Python 0 0 0 0 Updated Apr 23, 2026
  • kimmdy-examples Public

    KIMMDY examples, analysis, figures etc. to go along with the manuscript

    graeter-group/kimmdy-examples's past year of commit activity
    Python 0 0 0 0 Updated Mar 18, 2026
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