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@molmod

Center for Molecular Modeling (CMM), Ghent University

Technologiepark 46, 9052 Zwijnaarde, Belgium

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  1. openmm-tutorial-msbs openmm-tutorial-msbs Public

    OpenMM tutorial for the MSBS course

    Jupyter Notebook 183 50

  2. psiflow psiflow Public

    scalable molecular simulation

    Python 140 15

  3. QuickFF QuickFF Public

    A Python code to quickly derive ab initio parameterized force fields.

    Python 44 15

  4. yaff yaff Public

    Yaff is yet another force-field code

    Python 37 18

  5. tamkin tamkin Public

    TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.

    Python 23 15

  6. stacie stacie Public

    Stable AutoCorrelation Integral Estimator

    Python 17 5

Repositories

Showing 10 of 27 repositories
  • stacie Public

    Stable AutoCorrelation Integral Estimator

    molmod/stacie’s past year of commit activity
    Python 17 5 0 0 Updated Feb 11, 2026
  • openmm-tutorial-msbs Public

    OpenMM tutorial for the MSBS course

    molmod/openmm-tutorial-msbs’s past year of commit activity
    Jupyter Notebook 183 50 3 8 Updated Feb 10, 2026
  • optdesign Public

    Optimal Design (tutorial) with MaxVol algorithms

    molmod/optdesign’s past year of commit activity
    Python 1 LGPL-3.0 0 0 1 Updated Feb 9, 2026
  • soapboxslide Public

    A Computational Soap Box Slide

    molmod/soapboxslide’s past year of commit activity
    Python 2 GPL-3.0 0 0 1 Updated Feb 9, 2026
  • acid Public

    The AutoCorrelation Integral Drill (ACID) Test Set

    molmod/acid’s past year of commit activity
    Python 2 0 0 1 Updated Feb 9, 2026
  • ThermoLIB Public

    ThermoLIB is a library for the construction, manipulation and post-processing of free energy surfaces from output of molecular simulations

    molmod/ThermoLIB’s past year of commit activity
    Jupyter Notebook 5 GPL-3.0 0 0 0 Updated Feb 2, 2026
  • chargedist Public

    Tutorial on charge equilibration, a.k.a electronegativity equalization

    molmod/chargedist’s past year of commit activity
    Jupyter Notebook 2 CC-BY-SA-4.0 0 0 0 Updated Dec 19, 2025
  • tinyff Public

    Minimalistic force-field implementation for teaching purposes

    molmod/tinyff’s past year of commit activity
    Python 5 GPL-3.0 0 0 0 Updated Oct 18, 2025
  • psiflow Public

    scalable molecular simulation

    molmod/psiflow’s past year of commit activity
    Python 140 MIT 15 12 2 Updated Oct 13, 2025
  • sbc Public

    learned collective variables using smooth basin classification

    molmod/sbc’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Dec 22, 2024
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