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Clustering Technology
GRID Technology
Clustered file system
  • 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.

Resource Management Systems

Scientific Software
  • 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.

Visualization Software
  • 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.

Free Online Virus Scanners

Useful Software
  • SPEC - industry-standardized, CPU-intensive benchmark suite.
  • TheFreeCountry - Free software for any need.

Search Engines

These pages are maintained by Alexei Kuzmin (a.kuzmin@cfi.lu.lv). Comments and suggestions are welcome.