Software and Computers
- 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
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
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)
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)
Advanced Chemistry Development
Gaussian 98 Technical Information
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.
Project MOPAC Home Page (MOPAC 93, MOPAC 7, MOZYME, MAKPOL, BZ, DRAW,
Atoms in Molecules (AIMPAC) Download Site (Chemistry Department,
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) &
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)
The SCULPT - computer-based molecular modelling. Full-featured
trial available (for SGI running IRIX 5.2 or later)
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).
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.
- Chemistry Software Specialists.
Mathtrek Systems. Developers of EQS4WIN Chemical Equilibrium 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).
Institute of Organic Chemistry at Technical University of Graz.
Dr. H. Hoenig
Software for processing NMR data:
MestRe-C - for PC's (Windows 95);
SwaN-MR - for Macintosh and PowerMacintosh.
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
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
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
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
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
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.
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.
a program designed to interconvert a number of file formats currently used in molecular modeling.
MOLGEN - automatic structure elucidation in chemistry (Universitat
- Another FREE
Molgen 3.0 MS-DOS Molecular Modeling program is available from the
Hingefind - a novel algorithm to investigate domain motions in
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.
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
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
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
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
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.
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
- 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
The Virtual Reality Modeling Language (VRML) Repository
- Virtual Reality Modelling Language (VRML)
Home Page and
(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).
NETLIB - a collection of mathematical software, papers, and databases
Network Science - The Web Journal of Science&Computers
HPCwire - The Electronic News Magazine for High Performance
Quantum Chemistry archives
QCPE - ftp server
The Computational Chemistry List and
The Computational Chemistry Archive at Ohio Supercomputer Center.
Computers in Chemistry Division of the American Chemical Society.
Carl Melius' Molecular Archive Server.
A random sampling of Gaussian 92 archive entries.
EMSL Gaussian Basis Set Order Form
EMSL Computational Results DataBase
The Standard Performance Evaluation Corporation (SPEC)
PDS: The Performance Database Server
The EMSL Ab Initio Methods Benchmark
Report (Version 4, June 2000). By D. Feller,
(the Environmental Molecular Sciences Laboratory).
Gaussian benchmarks. Test number 178.
Department of Chemistry, Technion - Israel Institute of Technology /
E-mail to Dr. Victor Ryaboy