ACES III

A set of ab initio quantum chemistry programs with a specialization in “many-body” methods such as coupled cluster theory to treat electron correlation.

Amsterdam Density Functional (ADF)

A DFT program particularly strong in understanding and predicting structure, reactivity, and spectra of molecules.

AMBER

The AMBER package provides a set of molecular mechanical force fields for the simulation of biomolecules and a package of molecular simulation programs.

APBS

APBS solves the equations of continuum electrostatics for large biomolecular assemblages.

BOSS

A general purpose molecular modeling system that performs molecular mechanics (MM) calculations, Metropolis Monte Carlo (MC) statistical mechanics simulations, and semiempirical AM1, PM3, and PDDG/PM3 quantum mechanics (QM) calculations.

CFOUR

A program package for performing high-level quantum chemical calculations on atoms and molecules. The major strength of the program suite is its rather sophisticated arsenal of high-level ab initio methods for the calculation of atomic and molecular properties.

CHARMM

A molecular simulation program with broad application to many-particle systems with a comprehensive set of energy functions, a variety of enhanced sampling methods, and support for multi-scale techniques including QM/MM, MM/CG, and a range of implicit solvent models.

COLUMBUS

A collection of programs for high-level ab initio molecular electronic structure calculations primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules.

DALTON

The Dalton program is designed to allow convenient, automated determination of a large number of molecular properties based on an HF, DFT, MP2, coupled cluster, or MCSCF reference wave function.

DIRAC

A program to compute molecular properties using relativistic quantum chemical methods.

DL_POLY

A general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory.

ELSI

Provides and enhances scalable, open-source software library solutions for electronic structure calculations in materials science, condensed matter physics, chemistry, molecular biochemistry, and many other fields, focusing on methods that solve or circumvent the Kohn-Sham eigenvalue problem in density-functional theory.

FHI-aims

An efficient, accurate all-electron, full-potential electronic structure code package for computational molecular and materials science (non-periodic and periodic systems).

GAMESS

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

Gaussian

The Gaussian series of electronic structure programs are used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide.

Gromacs

A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.

LAMMPS

A classical molecular dynamics code and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.

OpenMolcas

An ab initio quantum chemistry software package designed to treat general electronic structures for molecules consisting of atoms from most of the periodic table with a primary focus on multiconfigurational methods with applications typically connected to the treatment of highly degenerate states.

Molpro

A comprehensive system of ab initio programs for advanced molecular electronic structure calculations.

MOPAC

MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel’s NDDO approximation.

MPQC

The Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.

MRChem

A numerical real-space code for molecular electronic structure calculations within the self-consistent field (SCF) approximations of quantum chemistry (Hartree-Fock and Density Functional Theory).

NAMD

A parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.

NWChem

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.

NWChemEx

A numerical real-space code for molecular electronic structure calculations within the self-consistent field (SCF) approximations of quantum chemistry (Hartree-Fock and Density Functional Theory).

ONETEP

A linear-scaling code for quantum-mechanical calculations based on density-functional theory.

OpenMM

A high-performance, open-source toolkit for molecular simulation.

Orca

A modern electronic structure program package with specific emphasis on spectroscopic properties of open-shell molecules.

PARSEC

PARSEC is a computer code that solves the Kohn-Sham equations by expressing electron wave-functions directly in real space, without the use of explicit basis sets.

PCMSolver

A modular API for solving the Polarizable Continuum Model electrostatic problem.

PLUMED

A modern electronic structure program package with specific emphasis on spectroscopic properties of open-shell molecules.

PSI4

An open-source ab initio quantum chemistry program designed for efficient, high-accuracy simulations of a variety of molecular properties.

PySCF

A collection of electronic structure programs powered by Python. The package aims to provide a simple, light-weight, and efficient platform for quantum chemistry calculations and code development.

Q-Chem

A comprehensive ab initio quantum chemistry package for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra.

Qbox

A C++/MPI scalable parallel implementation of first-principles molecular dynamics (FPMD) based on the plane-wave, pseudopotential formalism.

QMFlows

A library for the construction and efficient execution of computational chemistry workflows, thus allowing computational chemists to use the emerging massively parallel compute environments in an easy manner and focus on interpretation of scientific data rather than on tedious job submission procedures and manual data processing.

Quantum ESPRESSO

An integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale, based on density-functional theory, plane waves, and pseudopotentials.

Schrödinger

Software products ranging from general molecular modeling programs to a full suite of chemical simulation and drug design software, including ligand- and structure-based methods.

Tiger-CI

A reduced-scaling multi-reference singles doubles configuration interaction code.

Turbomole

An ab initio electronic structure package designed for robust and fast quantum chemical applications.

VASP

A code for atomic scale materials modeling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.