Software and Computers

The Technion Taub Computer Center
User Support Group Personal Computing Group

General

Microsoft Home Page
Novell Home Page
Apple Support & Informarion Web
The MathWorks (Matlab,Simulink etc)
Wolfram Research (Makers of Mathematica)
MathSoft World Wide Web server (Mathcad etc)
OriginLab Corporation. Scientific Graphing and Analysis Software (Origin, real-time data acquisition, process control, data analysis)
Jandel Scientific Software (SigmaPlot, SigmaScan, SigmaStat, TableCurve etc.)
GraphPad (Scientific graphing, curve fitting and statistics)
SPSS (Automated curve fitting and equation discovery)
Claris Corporation. (Software for Mac and Windows: ClarisWorks, FileMaker etc)
Best Internet Communications
Platform Computing Corporation (Workload management solutions)
Data Communications on the Web
Tabor Griffin Communications (TGC). The Leader in Internet-Delivered News and Information.
Hummingbird Communications (X software)
Israeli Linux User Group & Plasma Linux WWW Server
Tenon Intersystems - The developers of MachTen, UNIX for Macintosh.
White Pine Software: Your one stop source for desktop connectivity solutions (eXodus for Windows and Mac).
StarNet Communications (PC X server Software).
Icomm - The Internet Solution Provider
The Fortran Market - Fortran programming language
Lahey Computer Systems - Makers of quality Fortran language systems
McAfee's Web site - Network Security & Management
Dr Solomon's anti-virus and security products
Qualcomm (Eudora)
Ipswitch (WS_FTP, Terminal Emulators, IMail, etc) | Product Downloads Site
Adobe Systems
Working Software (software products for Macintosh, Windows and DOS)
MultiSimplex for rapid experimental optimization.
PKWARE - The Data Compression Experts.
Personal TeX (PCTeX Typesetting Software)
XEmacs text editor
Molecular Arts Corporation (Molecules-3D, Molecules 2000, Molecules-CD, Pharma-CD)
BIOSOFT - Software for Science
Mathtools.net - a technical computing portal for all scientific and engineering needs
Computer Companies on the Web (collected by John A. Junod)

Chemistry/Computational Chemistry

Universal Molecular Modeling Software List (NIH Center for Molecular Modeling)
Chemistry Software (NIU Chemistry Home Page)
Chemistry Software and Information Resources
QCPE (Quantum Chemistry Program Exchange)
SGI Chemistry and Biology Applications Group
Center for Computational Quantum Chemistry (Dept. of Chemistry , Univ. of Georgia)
Standardization of computational chemistry software. (Discussion List)
WWW Computational Chemistry Resources. (CAUT Computational Chemistry project)
Molecular Simulations
Advanced Chemistry Development
Gaussian & Gaussian 98 Technical Information
GAMESS and GAMESS-UK | The PC GAMESS.
NWChem - a computational chemistry package designed to run on high-performance parallel supercomputers and workstation clusters.
GROMOS - a general-purpose molecular dynamics computer simulation package for the study of biomolecular systems.
Spartan
Project MOPAC Home Page (MOPAC 93, MOPAC 7, MOZYME, MAKPOL, BZ, DRAW, DENSITY)
MOPAC 2000
Atoms in Molecules (AIMPAC) Download Site (Chemistry Department, McMaster University)
MacroModel - An Integrated Software System for Modeling Organic and Bioorganic Molecules Using Molecular Mechanics. (Professor W. Clark Still, Department of Chemistry, Columbia University.)
Semichem - Provider of Solutions for Computational Chemisty | AMPAC 6.0
AMBER (Assisted Model Building with Energy Refinement )
Chemistry at HARvard Macromolecular Mechanics (CHARMM) & CHARMM Documentation.
Q-Chem Home Page. | Q-Chem, The Program.
Dalton Quantum Chemistry Program
Schrodinger Inc. | PS-GVB (Jaguar) program.
AllChem. Ab-initio LCGTO-DFT program based on the Kohn-Sham method. (Developed at the Universität Hannover by Andreas M. Köster, Matthias Krack, Martin Leboeuf and Bernd Zimmermann.
The MOLCAS homepage. (Dept of Theoretical Chemistry at the University of Lund, Sweden).
MOLPRO quantum chemistry package - ab initio programs for molecular electronic structure calculations (written by H.-J. Werner and P.J.Knowles). Molpro is emphasis on highly accurate computations of small molecules, with extensive treatment of the electronic correlation problem multiconfiguration-reference CI wavefunctions.
THE COLUMBUS QUANTUM CHEMISTRY PROGRAMS. (High-level ab initio molecular electronic structure calculations by H. Lischka, R. Shepard and I. Shavitt).
ACES II - implements the Coupled Cluster and Many Body Perturbation Theory methods. (Written and is maintained in Rod Bartlett's research group).
Tripos Home Page (Scientific Software)
The Molecular Modelling Toolkit (MMTK) (by Konrad HINSEN)
Interactive Simulations. The SCULPT - computer-based molecular modelling. Full-featured trial available (for SGI running IRIX 5.2 or later)
HyperCube. Descriptions of products, access to demo versions of HyperChem, ChemPlus, and HyperNMR modeling software, a FAQ list.
SoftShell Online (ChemWindow - The Ultimate Program for 2-D and 3-D Chemical Structure Presentations). Free ChemWeb Software - a Drawing Program that makes it easy to draw chemical structures on Windows or Macintosh computers. ChemWeb saves structure files as GIFs allowing you to easily communicate chemical information via the World-Wide Web.
MolSoft (ICM molecular modeling system).
ARSoftware's WWW Catalog of Scientific and Technical Software
The DASGroup. Innovative Molecular Modeling and Simulation-based Solutions.
SimChemistry for Windows - Live molecular dynamics simulation for chemistry teaching and experimentation.
Virtual Chemistry Incorporated - Partners for Molecular Modeling and Simulations
MicroSimulations: Engineering Innovative Products for 3D Molecular Information.
BioMimic - Chemistry Software Specialists.
Mathtrek Systems. Developers of EQS4WIN Chemical Equilibrium Software .
ChemInnovation Software.
INTERPROBE CHEMICAL SERVICES - provision of quality computer software for the handling of chemical structure information. (INTERCHEM, THREEDOM, CONVERT, AUTOBUILD and CHEMSPREAD, PRESTO, PROTEINS, FINDSEQUENCE).
ADVANCED CHEMISTRY DEVELOPMENT. Fast Drawing and Reliable Property Predicting Software.
Cherwell Scientific Publishing - Software for Science and Research (Oxford).
Oxford Molecular Group - Solutions for Integrated Molecular Design.
CambridgeSoft Corporation, formerly Cambridge Scientific Computing. Desktop applications for chemists and engineers (ChemOffice, Chem3D, ChemFinder, ChemDraw).
StrukEd - a universal graphical interface for structural chemistry.
Solutions Software - CD-ROM Databases ( public-domain reference CD-ROMs at LOW COST while using state-of-the-art Search and Retrieval software).
The CACTVS System Home Page. CACTVS is a distributed client/server system for the computation, management, analysis and visualisation of chemical information of any, even dynamically and ad-hoc defined type.
eduSoft, LC - Educational and Research software. In particular, HINT (Hydropathic INTeractions): A molecular modeling program for understanding and visualizing hydrophobic interactions in the biological environment.
CAMEO (Computer Assisted Mechanistic Evaluation of Organic reactions). William L. Jorgensen Research Group, Department of Chemistry, Yale University.
Jay Ponder Lab WWW Server (TINKER, PROPAK, SLEUTH, QSAR, GETPDB)
BIOTECH SOFTWARE & HARDWARE for Windows, Macintosh and DOS
Biotechnology Software. (The National Biotechnology Information Facility)
Biological Data Representation and Query - Summary of Available Software. (Developed in San Diego Supercomputer Center ).
Isotope effects toolkit (Isoeff) - a suite of programs for calculations of kinetic or equilibrium isotope effects using results of major quantum mechanical packages.
The Hückel project - Huckel calculator for Windows.
Student Huckel molecular orbital calculator

NMR data processing
13C-NMR-Module (for Windows) and Selectivity - calculation of the selectivity expressed as the Enantiomeric Ratio E - of a kinetic resolution of enantiomers for irreversible reactions (for Mac and Windows). Developed in Institute of Organic Chemistry at Technical University of Graz. E-Mail to Dr. H. Hoenig
Software for processing NMR data:
Gifa - computer program designed for the processing, the visualization and the analysis of 1D, 2D, and 3D NMR data-set (UNIX).
Compilation of Educational NMR Software. Peter Lundberg, Dept of Physical Chemistry, University of Umea, Umea, Sweden.
Software (SIMPSON, QCPMG, REPULSION, Pulse sequence codes). Laboratory for Biomolecular NMR Spectroscopy.
EPR/ENDOR Spectral Simulation Programs. (Windows)
LIFBASE - Database and Spectral simulation for diatomic molecules.
MDL Information Systems. Supplier of chemical information management software, chemical databases, and related services (ISIS, REACCS etc).
PMD: Parallel Molecular Dynamics
PMD is a scalable, parallel program for the simulation of the dynamics of biological macromolecules. PMD utilizes the Greengard/Rokhlin Fast Multipole Algorithm to allow the simulation of very large biological macromolecular systems without sacrificing the important long-range Coulomb interactions.
CRYSTAL95 solves for the electronic structure of periodic materials within Hartree Fock, density functional or various hybrid approximations.
FANTOM (Fast Newton - Raphson Torsion Angle Minimizer) - conformations of linear and cyclic polypeptides and proteins.
Situs - a program package for the docking of protein crystal structures to single-molecule, low-resolution maps from electron microscopy (by Willy Wrigger).
PROSPECT (PROtein Structure Prediction and Evaluation Computer Toolkit). (The Computational Protein Structure Group of Oak Ridge National Laboratory).

Molecular Monte Carlo Simulation Home Page
The computer simulation by molecular dynamics, monte carlo and molecular mechanics of liquid and solid phases. CCP - a collaborative computational project for computer simulation of condensed phases.
Materials Explorer - Multi-purpose Molecular Dynamics Package for Windows.
DelPhi - program which solves the Poisson-Boltzmann equation by a grid based method using an optimized successive over-relaxation algorithm.

GROMACS - molecular dynamics code and analysis tools. (Dept. of Biophysical Chemistry, University of Groningen).
Hibridon - a program package to solve the close-coupled equations which occur in the quantum treatment of inelastic atomic and molecular collisions. (Written by M. H. Alexander, D. E. Manolopoulos, H.-J. Werner and B. Follmeg).
DL_POLY - a parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith and T.R. Forester.
DynaSol - a software package for chemical reaction dynamics calculation with graphical user interface (Prof. John Zhang's group at New York University).
ArgusLab - a molecular modeling program for Microsoft Windows operating systems.
Moldy - a general-purpose molecular dynamics simulation program. It is sufficiently flexible that it ought to be useful for a wide range of simulation calculations of atomic, ionic and molecular systems.
TINKER - Software Tools for Molecular Design
MDScope - A Computational Environment for Structural Biology.
VMD - Visual Molecular Dynamics
NAMD - Parallel Molecular Dynamics
MDComm - a set of communications routines and programs which exchanges simulation data and interactive force between VMD and NAMD.
BioCoRE - Biological Collaborative Environment
(Theoretical Biophysics Group, Beckman Institute of the University of Illinois at Urbana-Champaign).

MOLSCAT - a code for quantum mechanical (coupled channel) solution of the nonreactive molecular scattering problem.

POLYRATE - Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics.
Babel - a program designed to interconvert a number of file formats currently used in molecular modeling.
MOLGEN - automatic structure elucidation in chemistry (Universitat Bayreuth, Germany).
Another FREE Molgen 3.0 MS-DOS Molecular Modeling program is available from the CCL Archives.
Hingefind - a novel algorithm to investigate domain motions in proteins.

SMILES (simple yet comprehensive chemical nomenclature) Home Page.

Graphics and Animation

gOpenMol - the graphical interface into the OpenMol set of computational chemistry programs, developed by the OpenMol development group.
ACE/gr - a 2D plotting tool for X Window Systemi (Xmgr).
The development of ACE/gr is frozen. Check out Grace, its descendant.
ArgusLab molecular modeling program.
JAVA-XML Home Page.
SIGGRAPH Online! SIGGRAPH is the ACM Special Interest Group on Computer Graphics.
UniChem - A complete, easy-to-use molecular modeling package (Version 4.0).
PyMOL - molecular graphics system with an embedded Python interpreter.
An Oxford Molecular Group Product.
Chemist's Art Gallery - spectacular visualization and animation in chemistry. Maintained by Leif Laaksonen.
Chemscape Chime (Chime 1.0) - a Netscape Navigator plug-in that allows scientists to view chemical information directly on an HTML page.
RasMol Home Page. | UCB ENHANCED RASMOL
MOLDEN - a visualization program of molecular and electronic structure.
MOLEKEL - Advanced Interactive 3D-Graphics for Molecular Sciences.
MOLMOL - MOLecule analysis and MOLecule display. (UNIX & Win NT/95, freely available ).
WebMO - a World Wide Web-based interface to computational chemistry packages.
Mol2Mol: Molecular Modeling - Converting and Viewing. Import/Export structures from 30 different molecule files.
Axiom Discovery Molecule Viewer for Microsoft Windows. Allows to view molecular structures in a wide variety of file formats including Brookhaven PDB, Alchemy, MDL, Gaussian, MOPAC etc.
Raster3D (Version 2.3). High quality raster images of proteins or other molecules.
GAR2PED - a Gaussian 94 output postprocessing utility.
The PSI88 Molecular Orbital Plotting Package
WinMGM - a professional software package for visualisation, manipulation and analysis of biomolecules (Proteins, Nucleic Acids, Lipids,...).
Viseur's Home page. Visualization, management and integration of G Protein-Coupled Receptor related informations: the Viseur program.
ChemSymphony (Cherwell Scientific Publishing)
Mayura Draw - drawing program for Microsoft Windows.
GIFs and PNGs of 2D-Plots of Chemical Structures
XMol - X Window System molecule viewer and format converter.
XMakemol: a program for viewing and manipulating atomic/molecular systems.
ImageMagick - a package for display and interactive manipulation of images for the X Window System.
XBS/XBSA - a simple utility to display molecules under X-Window system.
xvibs - produces XYZ animation files for molecular vibrations represented by normal modes taken from output files from Aces2, Gamess, and Gaussian.
Viewmol - a graphical front end for some quantum chemical as well as for some molecular modelling programs.
MOVIEMOL - An Easy-to-Use Molecular Display and Animation Program (with references to many other visualization programs). Versions for PC's and for IBM RISC/6000 and SGI workstations are available. Click here to make ftp.
Chemical drawing package ISIS/Draw. ISIS is the Integrated Scientific Information System for managing chemical information on both desktop and host computers.
WebLab Viewer - High Quality Molecular Modeling and Visualization (Molecular Simulations).
Re_View - a molecular viewer, animator, analyzer, and MOPAC reaction path and MOPAC vibrational analysis converter.
ORTEP-III - Oak Ridge Thermal Ellipsoid Plot Program for Crystal Structure Illustrations. | ORTEP-3 for Windows.
MOLDRAW - a Program for Representing Molecules and Crystals on a Personal Computer (Theoretical Chemistry Group, University of Torino).
MolDraw - Molecular Graphics for the Macintosh (by Jean-Michel CENSE ).

The Mesa 3-D graphics library (by Brian Paul ). (Similar to that of OpenGL).
VRML

The Virtual Reality Modeling Language (VRML) Repository
Virtual Reality Modelling Language (VRML)
Home Page and Demonstration Page (with references to other VRML Chemistry Sites)
VRML Animator for Chemical Structures
MolSurf - Visualization of Molecular Surfaces and Molecular Properties as VRML scenes.

Texas A&M University Visualization Lab
Computer Animation - Washington State University

The Geometry Center - The National Science and Technology Center for Computation and Visualization of Geometric Structures (Univ. of Minnesota).