Popular repositories Loading

1. MDBenchmark MDBenchmark Public

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

   Python 80 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 8

3. pydiffusion pydiffusion Public

   Analyse Rotational Diffusion Tensor from MD Simulations

   Jupyter Notebook 21 4

4. PyDHAMed PyDHAMed Public

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

   Jupyter Notebook 20 7

5. BioEn BioEn Public

   BioEn - Bayesian Inference Of ENsembles

   Python 19 10

6. aimmd aimmd Public

   aimmd (AI for Molecular Mechanism Discovery) autonomously steers (a large number of) molecular dynamics simulations to efficiently sample and understand rare transition events.

   Python 18 2