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@MolSimGroup

The Molecular Simulation Group

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  1. gmx_gk_autocorr gmx_gk_autocorr Public

    Calculate the viscosity from GROMACS MD simulations.

    C++ 5

  2. velocity 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 rotati…

    Python 1

  3. rotationaldiffusion rotationaldiffusion Public

    Extract rotational diffusion tensors of molecules from MD simulations.

    Python

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Showing 3 of 3 repositories
  • rotationaldiffusion Public

    Extract rotational diffusion tensors of molecules from MD simulations.

    MolSimGroup/rotationaldiffusion’s past year of commit activity
    Python 0 0 0 0 Updated Oct 5, 2024
  • gmx_gk_autocorr Public

    Calculate the viscosity from GROMACS MD simulations.

    MolSimGroup/gmx_gk_autocorr’s past year of commit activity
    C++ 5 0 1 0 Updated Apr 23, 2024
  • 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

    MolSimGroup/velocity’s past year of commit activity
    Python 1 GPL-3.0 0 0 0 Updated Feb 23, 2024

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