Chemistry resources on the Internet

  • Linux4Chemistry
  • Scientific Applications of Linux
  • Linux and Chemistry
  • 2dhf 2 Dimensional Finite Difference Hartree-Fock Program (WWW)
  • ASICS Analysis of single crystal spectra (WWW)
  • ARTwork A materials simulation tool. (WWW)
  • atomc Monte Carlo simulation of atomic fluids in the (T,V,N), (T,P,N), or (T,V,mu) ensemble
  • Babel A Molecular Structure Information Interchange Hub (WWW)
  • big_mac Configurational Bias Monte Carlo code (WWW)
  • Ballroom A Molecular animation viewer (WWW)
  • Boost C++ programming libraries (WWW)
  • BSxbs ball-and-sticks plotting program (WWW)
  • ccsl The Cambridge Crystallography Subroutine Library (WWW)
  • CDA Charge Decomposition Analysis (WWW)
  • Chemtool Molecular drawing program (WWW)
  • Chooch Calculation of Anomalous scattering factors from X-ray fluorescence data (WWW)
  • Cn3D NCBI structure viewer (WWW)
  • CRK Chemical resource kit (WWW)
  • dacapo Ab initio molecular dynamics code, based on ultra-soft pseudopotentials. (WWW)
  • Dino Visualizing Structural Biology (WWW)
  • DRAWxtl Program to read crystallographic information such as unit cell, space group, atom positions, and thermal ellipsoid parameters to generate POLYHEDRON, SPHERE, ELLIPSOID and BOND geometry POV and VRML scenes. (WWW)
  • discus Simulate crystal structures and calculate the corresponding Fourier transform (WWW)
  • dnd Molecular Visualization (WWW)
  • ego_viii A progratics.org/dnd/">WWW)
  • ego_viii A program to compute molecular dynamics trajectories. (WWW)
  • elf A script for preparing ELF (Electron Localisation Function) files, using Gaussian's Wavefunction output. (WWW)
  • equiv A program for the analysis and management of data collections from X-ray single crystal diffractometry (WWW)
  • fhi96md molecular dynamics simulations and total-energy calculations (WWW)
  • Fhkl Computation of crystal characteristics (WWW)
  • Formulae Formulae of common chemicals (WWW)
  • fungimol Fungimol is an extensible system for designing atomic-scale objects (WWW)
  • gamma A General Approach To Magnetic Resonance Mathematical Analysis (WWW)
  • g3data g3data is used for extracting data from graphs. In publications graphs often are included, but the actual data is missing. g3data makes the extracting process much easier. (WWW)
  • geomview 3d viewer (WWW)
  • gdpc gdpc is a program for visualising molecular dynamic simulations (WWW)
  • gibbsG ibbs-ensemble simulation with cavity-biased insertion NB. This program is distributed as an encrypted archive, please email Mihaly Mezei to request the decryption key. (WWW)
  • GraphEnt/TD>Graphical Maximum Entropy modeller (WWW)
  • gperiodic Periodic table browser (WWW)
  • gramm GRAMM is a program for protein docking (WWW)
  • IMC Iterative Mobile ClusteringMultiple-Site Ligand Binding to Flexible Macromolecules (WWW)
  • JChemPaint JChemPaint is a Java 2 program for drawing 2D chemical structures (WWW)
  • jana2000 Chrystallographic computing system (WWW)
  • kuplot General purpose plotter (WWW)
  • laue XLaue diagrams (WWW)
  • LOOPP Learning, Observing and Outputting Protein PattLearning, Observing and Outputting Protein Patterns (WWW)
  • maxwell multipole expansion for condensed phases mmc Monte Carlo program MEAD Macroscopic Electrostatics with Atomic Detail (WWW)
  • MOIL The MOIL modeling package simulates structure, dynamics, and function of biological molecules at the atomic level of detail. (WWW)
  • moldy Molecular dynamics simulations (WWW)
  • MOPAC7 Semi-empirical molecular orbital package (WWW)
  • moscito Molecular dynamics package (WWW)
  • MPQC Massively parallel quantum chemistry toolkit (WWW)
  • MMTK Molecular modelling toolkit (Python) (WWW)
  • modelfree A program for optimizing "Lipari-Szabo model free" parameters to heteronuclear relaxation data (WWW
  • MosView Viewer for moscito simulations (WWW) mie.uni-dortmund.de/~sascha/vis/">WWW)
  • NAB Nucleic Acid Builder (WWW)
  • nmrview Visualization and analysis of NMR datasets. (WWW)
  • ORAC A molecular dynamics program to simulate solvated biomolecules (WWW)
  • ORTEP Oak Ridge Thermal Ellipsoid Plot Program for Crystal Structure Illustrations (WWW)
  • PASTA PASTA Toolkit, Protein ASsignment by Threshold Accepting (WWW)
  • pdffit Full profile structural least square refinement of the atomic pair distribution function (WWW)
  • pepinsky Pepinsky's Machine : an interactive, graphics-based Fourier synthesis program with applications in teaching ah applications in teaching and research (WWW)
  • ppovit POV-Ray molecular raytracing (WWW)
  • PyMol Molucular Visualization toolkit (WWW)
  • Qs Queen of Spades. a n-dimensional, space-group general, molecular (re)placement program (WWW)
  • RasMol Molecular graphics Visualization tool (WWW)
  • Raster3D 3D Molecular graphics rendering tool (WWW)
  • Scientific Python A collection of Python modules that are useful for scientific computing (WWW)
  • Simpson Solid-state NMR simulation program. (WWW)
  • SIMREF Simultaneous Rietveld Refinement with Multiple Powder Data Sets (WWW)
  • Situs A package for the docking of atomic resolution structures to low-resolution density maps (WWW)
  • SPDBV Swiss PDB viewer (WWW)
  • SSIA SSIA is a program for predi/A>)
  • SSIA SSIA is a program for predicting the magnitude and orientation of a sterically induced alignment tensor from a solute's three-dimensional shape (WWW)
  • steric A Program to Calculate the Steric Size of Molecules about a Point in terms of their Cone Angles and Solid Angles, as well as their total Volumes and Projected Areas (WWW)
  • vaspview Scientific visualization package for examining output files generated by the Vienna Ab-initio Simulation Package (WWW)
  • tessel2 A 3D "compiler" to produce crystal and molecular models, c parametric surfaces and several forms of sphere tesselations. (WWW)
  • vievmol Viewmol is an open source graphical front end for computational chemistry programs (WWW)
  • vis5d 3D viewer (WWW)
  • XCombust Elemental analysis (WWW)
  • WMOVIEC WMOVIEC is a program that creates movies of atomic motion. (WWW)
  • XITE X-based Image Processing Tools and Environment (WWW)
  • XMolCalc Molecular weight calculator (WWW)
  • Xmakemol A program for viewing and manipulating atomic/molecular systems (WWW)
  • xnmr Processing and simulation of exchange broadened NMR spectra (WWW)
  • xtal Xtal3.7 System of Crystallographic Programs (WWW)