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1. shirtsgroup/physical_validation shirtsgroup/physical_validation Public

   Physical validation of molecular simulations

   Python 55 19

2. gromacs/gromacs gromacs/gromacs Public

   Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

   C++ 708 331

3. MobleyLab/waterNES MobleyLab/waterNES Public

   Workflows to calculate relative free energies using non-equilibrium switching for buried water molecules

   Python 3

4. gmxbenchmark gmxbenchmark Public

   GROMACS benchmarking tool

   Python 2 3

5. jupyter-minimal-mistakes jupyter-minimal-mistakes Public

   Action which turns Jupyter notebooks into Markdown posts to be used with the Minimal Mistakes Jekyll theme

   Jupyter Notebook 6