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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 147 44

  2. psiflow psiflow Public

    scalable molecular simulation

    Python 122 7

  3. molmod molmod Public

    MolMod is a collection of molecular modelling tools for python.

    Python 57 22

  4. QuickFF QuickFF Public

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

    Python 38 15

  5. yaff yaff Public

    Yaff is yet another force-field code

    Python 31 18

  6. tamkin tamkin Public

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

    Python 22 15

Repositories

Showing 10 of 22 repositories
  • chargedist Public

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

    molmod/chargedist’s past year of commit activity
    Jupyter Notebook 0 CC-BY-SA-4.0 0 0 0 Updated Nov 18, 2024
  • psiflow Public

    scalable molecular simulation

    molmod/psiflow’s past year of commit activity
    Python 122 MIT 7 5 0 Updated Nov 13, 2024
  • openmm-tutorial-msbs Public

    OpenMM tutorial for the MSBS course

    molmod/openmm-tutorial-msbs’s past year of commit activity
    Jupyter Notebook 147 44 3 2 Updated Nov 11, 2024
  • tinyff Public

    Minimalistic force-field implementation for teaching purposes

    molmod/tinyff’s past year of commit activity
    Python 0 GPL-3.0 0 0 0 Updated Oct 31, 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 0 MIT 0 0 0 Updated Oct 25, 2024
  • sbc Public

    learned collective variables using smooth basin classification

    molmod/sbc’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Oct 8, 2024
  • copacof Public
    molmod/copacof’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Apr 24, 2024
  • molmod Public

    MolMod is a collection of molecular modelling tools for python.

    molmod/molmod’s past year of commit activity
    Python 57 GPL-3.0 22 8 3 Updated Feb 21, 2024
  • QuantumCourses Public

    Quantum mechanics related courses taught by the CMM

    molmod/QuantumCourses’s past year of commit activity
    Jupyter Notebook 1 4 0 0 Updated Nov 24, 2023
  • tamkin Public

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

    molmod/tamkin’s past year of commit activity
    Python 22 GPL-3.0 15 7 3 Updated Nov 20, 2023
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