Repository Index

Public development project of the LAMMPS MD software package

• molecular-dynamics
• lammps
• simulation
• kokkos

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

• chemistry
• chemical-data
• cheminformatics
• c-plus-plus

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

• quantum-chemistry
• c-plus-plus
• python
• computational-chemistry

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.

Universal cheminformatics toolkit, utilities and database search tools

• indigo
• bingo
• cheminformatics
• chemistry

a unified framework for modeling chemically reactive systems

• chemical-equilibrium
• chemical-kinetics
• reactive-transport
• chemical-reactions

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.

The d-SEAMS C++ core engine

• molecular-dynamics-simulation
• molecular-dynamics
• trajectory-analysis
• lua