- Clustered file system, Wikipedia.
- ClusterNFS.
- GlusterFS - an open source scale-out NAS solution.
- Lustre - a massively parallel distributed file system.
- pNFS - parallel NFS.
- GPFS - scalable, highly-available, high performance file system optimized for multi-petabyte storage management.
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- Crystal - The program computes the electronic structure of periodic materials within Hartree Fock, density functional or various hybrid approximations.
- VASP - A package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.
- Gaussian - An ab-initio quantum chemistry program suite.
- Abinit - Ab initio code for molecules and solids, within Density Functional Theory (DFT), using pseudopotentials and a planewave basis.
- PWscf - A set of programs for electronic structure calculations within Density-Functional Theory and Density-Functional Perturbation Theory, using a Plane-Wave basis set and pseudopotentials.
- LmtART - The full-potential linear-muffin-tin-orbital (FP-LMTO) program to perform band structure, total energy and force calculations within the methods of density functional theory (DFT).
- DeCAFT - A pseudopotential plane wave code used mainly for linear-response phonon calculations.
- FHI98md - An efficient code to perform density functional theory total-energy calculations for materials ranging from insulators to transition metals.
- The EXCITING FP-LAPW Code - A full-potential linearised augmented-planewave (FP-LAPW) code with many advanced features.
- Quantum ESPRESSO - An integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale.
- Siesta - A code for electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
- cp2k - A quantum chemistry and solid state physics software package.
- DFTB+ - Density Functional based Tight Binding (DFTB) method.
- DFTB - Density Functional based Tight Binding (DFTB) method.
- GAMESS - General Atomic and Molecular Electronic Structure System.
- MOLCAS - Code for an ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states.
- Schroedinger - Software solutions for reseach.
- Wolfram Research - Software solutions for reseach.
- FEFF - An automated program for ab-initio multiple scattering calculations of X-ray Absorption Fine Structure (XAFS) and X-ray Absorption Near-Edge Structure (XANES) spectra for clusters of atoms.
- SPR-KKR - SPR-KKR band structure program package.
- FDMNES - The program to calculate the spectra of different spectroscopies related to the real or virtual absorption of x-ray in material.
- GNXAS - An advanced software package for EXAFS data analysis based on multiple-scattering (MS) calculations.
- GULP - The General Utility Lattice Program.
- DL_POLY - a general purpose serial and parallel molecular dynamics simulation package.
- MOLDY - A general-purpose Molecular Dynamics simulation program.
- NAMD - A parallel, object-oriented Molecular Dynamics code for high-performance simulations of large biomolecular systems.
- GROMACS - A package for molecular simulation and trajectory analysis.
- LUCRETIUS - A fully flexible molecular dynamics program.
- LAMMPS - a Large-scale Atomic/Molecular Massively Parallel Simulator.
- MDynaMix - a general purpose molecular dynamics code for simulations of mixtures of either rigid or flexible molecules.
- Computational chemistry list.
- Bilbao Crystallographic Server.
- Linux Links.
- Octave.
- Scilab.
- Fortran 90/95 compilers.
- True Random Numbers Generator.
- VENUS - Three-dimensional (3D) visualization, rendering, and manipulation of crystal structures and electron/nuclear densities.
- POV-Ray - The Persistence of Vision� Raytracer, a tool for producing high-quality computer graphics.
- RasTop - Molecular graphics visualization tool.
- OpenRasMol - Molecular graphics visualization tool.
- gOpenMol - A visualization toolbox for molecular structures and trajectories.
- Diamond - Visual Crystal Structure Information System.
- XCrySDen - A crystalline and molecular structure visualisation program.
- MStudio Scene and BandLab - 3D visualization and imaging software for use with LmtART.
- GDIS - a GTK based program for the display and manipulation of isolated molecules and periodic systems.
- GDPC - a program for visualising molecular dynamic simulations, it is a very versatile program and could easily be used for other purposes.
- DX - Open Visualization Data Explorer is a visualization framework that gives users the ability to apply advanced visualization and analysis techniques to their data.
- Crystal Studio - a Windows 9x/NT/2000/ME/XP software package for crystallography.
- Jmol is a free, open source molecule viewer for students, educators, and researchers in chemistry and biochemistry.
- VMD - a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.
- VESTA - a 3D visualization program for structural models and 3D grid data such as electron/nuclear densities.
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- SPEC - industry-standardized, CPU-intensive benchmark suite.
- TheFreeCountry - Free software for any need.
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These pages are maintained by Alexei Kuzmin
([email protected]).
Comments and suggestions are welcome.
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