Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids.

AMBER
AMBER (Assisted Model Building with Energy Refinement) is a package of molecular simulation programs. Gaussian
Gaussian is a general purpose computational chemistry software package. Gromacs
Gromacs molecular dynamics Autodock VIna
Automated docking tool