Public development project of the LAMMPS MD software package
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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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.
Multiresolution Adaptive Numerical Environment for Scientific Simulation
a unified framework for modeling chemically reactive systems