Public development project of the LAMMPS MD software package
- molecular-dynamics
- lammps
- simulation
- kokkos
Repository Index
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A curated list of Python packages related to chemistry
- chemistry
- quantum-chemistry
- python-chemistry
- molecular-dynamics
An open library for the analysis of molecular dynamics trajectories
- molecular-dynamics
- python
- mdtraj
- rmsd
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
- ai-aided-drug-discovery
- awesome
- drug-discovery
- molecular-docking
The d-SEAMS C++ core engine
- molecular-dynamics-simulation
- molecular-dynamics
- trajectory-analysis
- lua