A classical molecular dynamics code with a focus on materials modeling. It's an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. [GPL] website

An ab initio computational chemistry package. [GPL] website

A message-passing parallel molecular dynamics implementation. [GPL] website

Multiresolution Adaptive Numerical Environment for Scientific Simulation. [GPL] website

A computational framework in C++ and Python for modeling chemically reactive systems. [LGPL] website

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

A molecular dynamics trajectory analysis engine in C++ and Lua with Nix. It is an acronym for Deferred Structural Elucidation Analysis for Molecular Simulations. [GPL] website

An ab initio quantum chemistry program package that contains modern electronic structure methods. [Academic] website