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  1. MDBenchmark MDBenchmark Public

    Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

    Python 79 17

  2. cnt-gaff cnt-gaff Public

    Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amber (GAFF) parameters to them.

    Rich Text Format 23 7

  3. PyDHAMed PyDHAMed Public

    Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations

    Jupyter Notebook 20 7

  4. pydiffusion pydiffusion Public

    Analyse Rotational Diffusion Tensor from MD Simulations

    Jupyter Notebook 19 4

  5. BioEn BioEn Public

    BioEn - Bayesian Inference Of ENsembles

    Python 19 10

  6. aimmd aimmd Public

    Python 18 1

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