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Chemistry Applications


GAMESS (General Atomic and Molecular Electronic Structure System) is a general ab initio quantum chemistry package. Read More »


AMBER (Assisted Model Building with Energy Refinement) is the collective name for a suite of programs designed to carry out molecular dynamics simulations, particularly on biomolecules. Read More »


NAMD is a molecular dynamics program designed for parallel computation. Full and efficient treatment of electrostatic and van der Waals interactions are provided via the Particle Mesh Ewald algorithm. Read More »


MOLPRO is a complete system of ab initio programs for molecular electronic structure calculations. Read More »


NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. Read More »


Q-Chem is a modern object oriented quantum chemistry program. A variety of electronic structure methods (Hartree-Fock/SCF ,DFT, MPn, Coupled Cluster) are available. Q-Chem also includes a suite of tools for chemical and spectroscopic properties analysis. Read More »


GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers. (From Read More »