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37 followers · 4 following
  • Jena, Germany

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Achievement: YOLOAchievement: StarstruckAchievement: Arctic Code Vault ContributorAchievement: Pull Sharkx2
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Pinned

  1. pysisyphus pysisyphus Public

    Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

    Python 88 31

  2. thermoanalysis thermoanalysis Public

    Stand-alone thermochemistry in python for ORCA and Gaussian.

    Python 23 4

  3. sympleints sympleints Public

    Molecular integrals over Gaussian basis functions using sympy.

    Python 12

  4. ligparam ligparam Public

    Simple GUI to facilitate ligand parametrization using OpenMM

    Python 3