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  1. grappa grappa Public

    A Machine Learned Molecular Mechanics Force Field with integration into GROMACS and OpenMM

    Python 24

  2. kimmdy kimmdy Public

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

    Python 7 1

Repositories

Showing 10 of 20 repositories
  • 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 24 GPL-3.0 0 5 0 Updated Jul 22, 2024
  • kimmdy Public

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

    graeter-group/kimmdy’s past year of commit activity
    Python 7 GPL-3.0 1 36 5 Updated Jul 19, 2024
  • colbuilder Public

    Building collagen fibrils from amino acids sequences

    graeter-group/colbuilder’s past year of commit activity
    Python 0 Apache-2.0 0 1 1 Updated Jul 10, 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
  • kimmdy-reactions Public

    Builtin reactions for KIMMDY

    graeter-group/kimmdy-reactions’s past year of commit activity
    Python 2 GPL-3.0 1 0 0 Updated Jun 10, 2024
  • 2024-hits-kimmdy Public
    graeter-group/2024-hits-kimmdy’s past year of commit activity
    JavaScript 0 0 0 0 Updated Jun 3, 2024
  • doc_template Public Forked from KRiedmiller/docdoc

    Documentation template using MkDocs

    graeter-group/doc_template’s past year of commit activity
    0 1 0 0 Updated May 29, 2024
  • kimmdy-grappa Public

    KIMMDY plugin for the GRAPPA parameterizer

    graeter-group/kimmdy-grappa’s past year of commit activity
    Python 2 GPL-3.0 0 2 0 Updated Apr 24, 2024
  • kimmdy-HAT-fixed-rate Public

    KIMMDY HAT reaction plugin with fixed rate

    graeter-group/kimmdy-HAT-fixed-rate’s past year of commit activity
    Python 1 GPL-3.0 0 0 0 Updated Mar 21, 2024
  • 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 Feb 21, 2024
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