GROMACS
GROningen Machine for Chemical Simulations – Molecular Dynamics on Parallel Computers
LAPACK
Linear Algebra PACKage: Fortran library for solving linear equations, eigenvalue problems, and singular value problems.
Nwchem
NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.