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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•3•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
      •1•6•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 also computes translational and rotational kinetic energies, temperatures, velocity autocorrelation functions and power spectra
      velocitytemperaturedensity-of-statespower-spectrumkinetic-energyautocorrelation-function
      Python
      •
      GNU General Public License v3.0
      •0•2•0•0•Updated Feb 23, 2024Feb 23, 2024