This is a list of computer programs that are used to model

nanostructure A nanostructure is a structure of intermediate size between microscopic and molecular structures. Nanostructural detail is microstructure at nanoscale. In describing nanostructures, it is necessary to differentiate between the number of dimens ...

s at the levels of

classical mechanics Classical mechanics is a physical theory describing the motion of macroscopic objects, from projectiles to parts of machinery, and astronomical objects, such as spacecraft, planets, stars, and galaxies. For objects governed by classical ...

and

quantum mechanics Quantum mechanics is a fundamental theory in physics that provides a description of the physical properties of nature at the scale of atoms and subatomic particles. It is the foundation of all quantum physics including quantum chemistry, ...

.
Furiousatoms
- a powerful software for molecular modelling and visualization * Aionics.io - a powerful platform for nanoscale modelling *

Ascalaph Designer Ascalaph Designer is a computer program for general purpose molecular modelling for molecular design and simulations. It provides a graphical environment for the common programs of quantum and classical molecular modelling ORCA (Quantum Chemistry ...

Atomistix ToolKit Atomistix ToolKit (ATK) is a commercial software for atomic-scale modeling and simulation of nanosystems. The software was originally developed by Atomistix A/S, and was later acquired by QuantumWise following the Atomistix bankruptcy. QuantumWis ...

and Virtual NanoLab * CoNTub *

CP2K CP2K is a freely available ( GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It prov ...

* CST Studio Suite * Deneb – graphical user interface (GUI) for SIESTA, VASP, QE, etc., DFT calculation packages * Exabyte.io - a cloud-native integrated platform for nanoscale modeling, supporting simulations at multiple scales, including

Density Functional Theory Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...

and

Molecular Dynamics Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the ...

* JCMsuite – a

finite element analysis The finite element method (FEM) is a popular method for numerically solving differential equations arising in engineering and mathematical modeling. Typical problem areas of interest include the traditional fields of structural analysis, heat ...

software for simulating optical properties of nanostructures *

LAMMPS Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a molecular dynamics program from Sandia National Laboratories. LAMMPS makes use of Message Passing Interface (MPI) for parallel communication and is free and open-source soft ...

– Open source

molecular dynamics Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the ...

code
MAPS
- Graphical user interface to build complex systems (nanostructures, polymers, surfaces...), set up and analyze ab-initio (Quantum Espresso, VASP, Abinit, NWChem...) or classical (LAMMPS, Towhee) simulations *

nanoHUB nanoHUB.org is a science and engineering gateway comprising community-contributed resources and geared toward education, professional networking, and interactive simulation tools for nanotechnology. Funded by the United States National Science F ...

allows simulating geometry, electronic properties and electrical transport phenomena in various nanostructures * Ninithi – carbon nanotube, graphene, and Fullerene modelling software * Nanoengineer-1 – developed by company Nanorex, but the website doesn't work, may be unavailable * NEMO 3-D – enables multi-million atom electronic structure simulations in empirical tight binding; open source; an educational version is on nanoHUB and Quantum Dot Lab * Nanotube Modeler * Materials Design MedeA *

Materials Studio Materials Studio is software for simulating and modeling materials. It is developed and distributed by BIOVIA (formerly Accelrys), a firm specializing in research software for computational chemistry, bioinformatics, cheminformatics, molecular ...

* Materials Square - a cloud-based materials simulation web platform, provides GUI for

Quantum Espresso Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density-functional theory, plane wave basis ...

, and Open Calphad * MBN Explorer and MBN Studio * MD-kMC
PARCAS
– Open source

code *

SAMSON Samson (; , '' he, Šīmšōn, label= none'', "man of the sun") was the last of the judges of the ancient Israelites mentioned in the Book of Judges (chapters 13 to 16) and one of the last leaders who "judged" Israel before the institution o ...

: interactive carbon nanotube modeling and simulation *

Scigress Scigress, stylized SCiGRESS, is a software suite for molecular modelling, computational chemistry, drug design, and materials science, a successor to ''Computer Aided Chemistry'' (CAChe) software. About Scigress is a molecular modeling suite ...

* TubeASP * Tubegen * WrappingWrapping
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References

{{Reflist Molecular modelling software Carbon nanotubes Materials science

See also

References