Molecular Modeling Software

Molecular Mechanics

Quantum Chemistry

Intermolecular Interactions and Docking

Solid State and Surfaces simulations

Bioinformatics

Electron Scattering

Electrostatics calculations

Benchmark for computational chemistry applications

Molecular visualization and editing

Molecular Surface Computations

Protein Structure Prediction and analysis 

Chemioinformatics 

Parallelization, IO and distributed programming in computational chemistry

Molecular format converters and other utilites

Other lists of computational software