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1. dftbplus dftbplus Public

   Forked from dftbplus/dftbplus

   DFTB+ general package for performing fast atomistic simulations

   Fortran 1

2. gromacs gromacs Public

   Forked from gromacs/gromacs

   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++

3. tinker-hp tinker-hp Public

   Forked from TinkerTools/tinker-hp

   Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs

   C++

4. tinker tinker Public

   Forked from TinkerTools/tinker

   Tinker: Software Tools for Molecular Design

   Fortran

5. DIALECT-rs DIALECT-rs Public

   Forked from dialect-rs/DIALECT-rs

   DIALECT program package

   Rust

6. pyscf pyscf Public

   Forked from pyscf/pyscf

   Python module for quantum chemistry

   Python