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@graeter-group

graeter-group

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  1. grappa grappa Public

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

    Python 38 3

  2. kimmdy kimmdy Public

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

    Python 8 2

Repositories

Showing 10 of 22 repositories
  • kimmdy Public

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

    graeter-group/kimmdy’s past year of commit activity
    Python 8 GPL-3.0 2 51 7 Updated Mar 13, 2025
  • kimmdy-reactions Public

    Builtin reactions for KIMMDY

    graeter-group/kimmdy-reactions’s past year of commit activity
    Python 2 GPL-3.0 1 2 1 Updated Mar 12, 2025
  • colbuilder Public

    Building collagen fibrils from amino acids sequences

    graeter-group/colbuilder’s past year of commit activity
    Python 2 Apache-2.0 1 0 0 Updated Mar 9, 2025
  • 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 38 GPL-3.0 3 1 0 Updated Mar 7, 2025
  • bbflow Public

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

    graeter-group/bbflow’s past year of commit activity
    1 0 0 0 Updated Mar 6, 2025
  • kimmdy-grappa Public

    KIMMDY plugin for the GRAPPA parameterizer

    graeter-group/kimmdy-grappa’s past year of commit activity
    Lua 2 GPL-3.0 0 1 0 Updated Mar 6, 2025
  • grappa-tabulated-forcefields Public

    Classical force fields from Grappa models for GROMACS oder OpenMM

    graeter-group/grappa-tabulated-forcefields’s past year of commit activity
    Python 0 GPL-3.0 0 0 0 Updated Feb 7, 2025
  • SITH Public

    Stress Induced Traversal of Hessian analysis, a refactorization of JEDI to analyze distribution of energy in molecules under a stress force.

    graeter-group/SITH’s past year of commit activity
    HTML 2 GPL-3.0 0 0 0 Updated Jan 5, 2025
  • gromacs-plumed-docker Public Forked from ljocha/gromacs-plumed-docker
    graeter-group/gromacs-plumed-docker’s past year of commit activity
    Shell 0 7 0 0 Updated Sep 12, 2024
  • g-tensors-PPEpaper Public

    Repository containing all the codes and computation of g-values to compare with EPR experiments.

    graeter-group/g-tensors-PPEpaper’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Jun 21, 2024
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