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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 59 5

  2. kimmdy kimmdy Public

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

    Python 14 7

Repositories

Showing 10 of 36 repositories
  • 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 Jan 28, 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 2 GPL-3.0 1 0 0 Updated Jan 21, 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 59 GPL-3.0 5 5 0 Updated Jan 21, 2026
  • DNAHairpins Public

    Supplementary Code for Mechanochemistry of DNA Hairpins

    graeter-group/DNAHairpins’s past year of commit activity
    Python 0 GPL-3.0 0 0 0 Updated Jan 20, 2026
  • bbflow Public

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

    graeter-group/bbflow’s past year of commit activity
    Python 35 1 1 0 Updated Jan 7, 2026
  • backflip Public

    Fast protein backbone flexibility prediction model

    graeter-group/backflip’s past year of commit activity
    Python 34 6 0 0 Updated Jan 4, 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 14 GPL-3.0 7 43 3 Updated Jan 2, 2026
  • kimmdy-dimerization Public

    KIMMDY Plugin for Thymine-Thymine Dimerization in DNA

    graeter-group/kimmdy-dimerization’s past year of commit activity
    Python 2 GPL-3.0 2 0 0 Updated Jan 2, 2026
  • gmxtop Public
    graeter-group/gmxtop’s past year of commit activity
    Python 1 0 0 0 Updated Dec 19, 2025
  • kimmdy-n-alkyl-radicals_examples Public
    graeter-group/kimmdy-n-alkyl-radicals_examples’s past year of commit activity
    Python 0 0 0 0 Updated Dec 19, 2025
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