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@MolSimGroup The Molecular Simulation Group

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    5 repositories

    • rotationaldiffusion

      Public
      Extract rotational diffusion tensors of molecules from MD simulations.
      Jupyter Notebook
      •
      Other
      •0•4•0•0•Updated Jun 9, 2025Jun 9, 2025

    • compresstraj

      Public
      Python
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Jun 5, 2025Jun 5, 2025

    • gmx_gk_autocorr

      Public
      Calculate the viscosity from GROMACS MD simulations.
      C++
      •
      Other
      •3•8•1•0•Updated May 19, 2025May 19, 2025

    • M3-Exc

      Public
      Martini 3-exc parameters and structure files of the system used for reparametrization
      GNU General Public License v3.0
      •0•0•0•0•Updated Mar 20, 2025Mar 20, 2025

    • velocity

      Public
      velocity.py reads in GROMACS trr trajectory (that inclides velocity information) and calculates center of mass translational velocity and angular velocity. It a…
      velocitytemperaturedensity-of-states
      velocitytemperaturedensity-of-statespower-spectrumkinetic-energyautocorrelation-function
      Python
      •
      GNU General Public License v3.0
      •0•2•0•0•Updated Feb 23, 2024Feb 23, 2024
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