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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 138 16

  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 12 5

Repositories

Showing 10 of 26 repositories
  • 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 Jan 19, 2026
  • acid Public

    The AutoCorrelation Integral Drill (ACID) Test Set

    molmod/acid’s past year of commit activity
    Python 2 0 0 1 Updated Jan 19, 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 Jan 19, 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 7 Updated Jan 19, 2026
  • stacie Public

    Stable AutoCorrelation Integral Estimator

    molmod/stacie’s past year of commit activity
    Python 12 5 0 0 Updated Jan 16, 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 138 MIT 16 12 1 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
  • transfermace Public

    Reference implementation of the transfer learning approach from 10.26434/chemrxiv-2024-zg9v6

    molmod/transfermace’s past year of commit activity
    Python 2 MIT 0 0 0 Updated Oct 25, 2024
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