[Molecular Modeling Software]/[Quantum Chemistry Software]/
[Molecular Graphic Software][NMR Software][Crystallography Software]/
[Chromatography Software]/[Statistic & Data control Software]/
[Analytical Chem. Software]/[Various Chem.Software]  

Molecular Modeling Software Company

ACD(Advanced Chemistry Development) - In addition to the acclaimed freeware PC Chemical Drawing package ChemSketch, and their popular Naming, NMR, and physicochemical prediction software, Advanced Chemistry Development offers powerful manipulation and database tools for NMR, HPLC, MS, and IR/UV-VIS. The search capabilities of these packages includes full- and substructure searching capability.

ActivityBase - ID Business Solutions Limited activity data management and analysis program.

Afferent Systems, Inc. - Afferent Systems offers an integrated solution for combinatorial chemistry informatics, including instrument control and product data generation, access, and storage, all optionally using an Oracle-based enterprise-wide database. - Product : Afferent version 3, Afferent Structure, Afferent Analytical, Afferent Synthesis (Win95/NT).

AG ComputerChemie der MLU Halle-Wittenberg - StrucEu - a universal graphical interface for structural chemistry

AIMPAC - This is the official download page for the AIMPAC suite of software applications. The previous system, which involved e-mailing the sourcecode to those who wanted it, is no longer being provided. This webpage will provide easy downloading of the sourcecode needed to run the AIMPAC programs, plus helpful information

AM-Technologies- The software company, American Molecular Technologies Inc., was founded in March 1994 and its primary mission is to develop and market most sophisticated software and solutions for molecular design work in the pharmaceutical, chemical and biotechnology industries for the purpose of designing novel chemical entities. - Product : GALAXY SOFTWARE Summary, AM 2000 / MACROMODELING SOFTWARE. LIBCOM SOFTWARE

AMBER - Assisted Model Building with Energy Refinement , AMBER refers to two things: a molecular mechanical force field for the simulation of biomolecules (which is in general use in a variety of simulation programs); and a package of molecular simulation programs which includes source code and demos. The current version of this package is AMBER ver 5 which is sold for UCSF by Oxford Molecular, subject to a licensing agreement as described below. The code is written in Fortran and C and requires approximately 65 megabytes of disk space. AMBER is developed in an active collaboration of Peter Kollman and the Kollman group at UCSF, Dave Case at The Scripps Research Institute, Ken Merz at Penn State, David Ferguson at the University of Minnesota, Tom Darden at NIEHS, and Dave Pearlman at Vertex Pharmaceuticals.

AMMP and Dynama Homepage - AMMP is our local molecular mechanics and dynamics program. Dynama is a fast docking program which uses the FFT to calculate the interaction energy between two molecules without cutoffs or other aphysical approximations.

ArgusLab Homepage - ArgusLab is a molecular modeling program for Windows 95/98 and NT 4.0. ArgusLab consists of a user interface that supports OpenGL graphics display of molecule structures and runs quantum mechanical calculations using the Argus compute server. The Argus compute server is constructed using the Microsoft Component Object Model (COM). download

ARP/wARP - A program for the refinement of protein structures that combines in an iterative manner the reciprocal space structure factor refinement with updating of the model in real space.

ASAD Homepage - ASAD (A Self-contained Atmospheric chemistry code) is a package that has been developed for integrating chemical schemes in atmospheric models without the need to write any FORTRAN code to solve the chemical rate equations.

AutoDock - AutoDock is a suite of programs designed to predict the bound conformation(s) of a flexible ligand to a macromolecular target of known structure, like an enzyme or DNA. AutoDock has also been used in the prediction of the structure of protein-protein complexes. AutoDock has found application in the computer-aided design of bioactive compounds and in the prediction of peptide binding to antibodies.  AutoDock How to-linux

ATMOL - written by D. Moncrieff and V.R. Saunders. ATMOL is an integrated suite of programs for the calculation of SCF, MCSCF and CI wavefunctions and their properties.

Babel - Babel is a program designed to interconvert a number of file formats currently used in molecular modeling.

BioByte - Dr. Corwin Hansch, Professor Emeritus at Pomona College in California, and Dr. Albert Leo, Adjunct Professor at that institution, have formed a company to develop and support computer software which can be of use in the design of pharmaceuticals and pesticides as well as in the study of environmental toxicology. Product : ClogP, CQSAR 

Biomer - Biomer is online java applet, model builders for polynucleotides (DNA/RNA), polysaccharides and proteins, interactive molecule editor, AMBER force-field based geometry optimization, simulated annealing with molecular dynamics, and the ability to save gif, jpeg, and ppm images

CAChe-Fujitsu - CAChe is designed to work the way experimental chemists work. Identify properties of interest using a simple menu interface. CAChe computes the properties using its extensive built-in library of computational chemistry tools. Every tool can be calibrated to experimental data to improve the accuracy of predicted results. Product : CAChe, CAChe for medicinal chemists, DgaussWinmopac

CambridgeSoft Home Page - software for chemists including CS ChemOffice, CS ChemDraw, CS Chem3D, and CS ChemFinder for Macintosh, Windows, and UNIX platforms.

CHARMM Home Page - CHARMM (Chemistry at HARvard Molecular Mechanics) is a program for macromolecular simulations, including energy minimization, molecular dynamics and Monte Carlo simulations. The CHARMM Development Project involves a network of developers in the United States and elsewhere working with Professor Karplus and his group at Harvard to develop and maintain the CHARMM program. The current released version of CHARMM is version 27b1. If you are running an earlier version, you should consider upgrading. Academic users can obtain CHARMM by contacting The CHARMM Development Project.

ChemInnovation Software - is a leading provider of chemistry graphics and nomenclature software. - Product : Chemistry 4-D Draw(TM), NamExpert(TM), Nomenclator(TM), PowerRef(TM), ChemSite(TM) , NamExpert and Nomenclator Add-ons for CS ChemDraw (TM), Chemistry 4-D Nomenclator Database and Chemistry 4-D Database

Chem-It - Chem-It is freeware program for the novice chemistry student. The current version includes an interactive periodic table, conversion charts, and much more.

 Chemland - educational java applets (about 40) explaining many principles in chemistry

 Chempak - Sophisticated estimation techniques yield accurate profiles for vapor pressure, specific volume, specific heats, enthalpy, entropy, latent heat, viscosity, conductivity, surface tension versus temperature and pressure

Chempen3 - This is a program for building 3D molecular structures, analyzing molecular geometry and reaction energetics, and for exploring molecular mechanics. This is a fully functional 60 day trial versions of ChemPen and ChemPen3D

Chemware - download chemistry shareware for high school students and teachers.

CLIP(Computed Lipophilicity Properties) - Computation and representation of the Molecular Lipophilicity Potential (MLP) on the solvent-accessible surface of molecules and macromolecules, Calculation of n-octanol/water partition coefficients (log Poct) from the MLP on the solvent-accessible surface; Calculation of virtual log P values for individual conformers, and exploration of the lipophilicity range accessible to a compound; Computation and representation of the MLP in a given region of space around molecules and macromolecules; Computation and incorporation of the MLP into Comparative Molecular Field Analysis (CoMFA)

 CompuDrug - Presentation of software predicting physico-chemical parameters (pKalc, PrologP and PrologD), metabolism pathways (MetabolExpert), toxic effects (HazardExpert) of compounds and assisting in HPLC method development (EluEx).

 CTW Associate Inc. - DTW Associates, Inc. is primarily a provider of PC-Based software for the "practicing" scientists and engineers who work in the Chemicals and Allied Products Industries. Product : Polymer-Design Tools PC-based software for Computer-aided design, development and selection of polymers, uses Quantitative Structure-Property Relationship (QSPR) Methods in estimating properties of homopolymers and copolymers. PPP Handbook is an electronic handbook for properties of polymers. Formu-Tools is the most advanced PC-Based software now commercially available for formulation work.  

Daylight Chemical Information Systems, Inc. -Daylight Chemical Information Systems. Inc. develops and distributes software tools (ToolKits) for creation of chemical information systems.

DL-POLY  - Molecular dynamics package

DockVision - DockVision is a revolutionary new docking package created by scientists for scientists. By including Monte Carlo, Genetic Algorithm, and database screening docking algorithms in one complete docking package, DockVision increases your capability to generate laudable results. 

DomainFinder - DomainFinder is an interactive program for the determination and characterization of dynamical domains in proteins. Its key features are

  • computational efficiency: even large proteins can be analyzed using a desktop computer in a few minutes
  • ease of use: a state-of-the-art graphical user interface
  • export of results for visualization and further analysis (VRML, PDB, and MMTK object format)

DRAGON (National Institute for Medical Research, London) - A program for protein modelling that uses distance geometry to predict the tertiary structure of a small soluble protein given its sequence, secondary structure, and possibly a set of distance restraints.

DSSP - The DSSP (Definition of Secondary Structure of Proteins) program defines secondary structure, geometrical features and solvent exposure of proteins, given atomic coordinates in Protein Data Bank format. The program does NOT PREDICT protein structure. According to the Science Citation Index (July 1995), the program has been cited in the scientific literature more than 1000 times.

Easybabel - A windows front end for the Babel program. It simplifies the procedure of converting one format to another using the common windows interface. (requires the original Babel for Dos).

Edusoft - HINT!®(Hydropathic INTeractions) is a novel empirical molecular modeling system with new methods for de novo drug design and protein or nucleic acid structural analysis. The HINT model and algorithms are being developed by Drs. Glen Kellogg and Donald Abraham of the Medicinal Chemistry Department at Virginia Commonwealth University in Richmond. HINT!® translates the well-developed Medicinal Chemistry and QSAR formalism of LogP and hydrophobicity into an interaction model for all biomolecular systems based on the experimental data from solvent partitioning. The partition coefficient (LogP) is a thermodynamic parameter that, because of its unprocessed and unbiased experimental nature, encodes all non-covalent interactions in the biological environment as well as solvent effects and entropy. HINT® calculates 3D hydropathy fields that are useful as tools for 3D QSAR (e.g., CoMFA in Sybyl-compatible versions of HINT). HINT calculates 3D hydropathic interaction maps that are uniquely instructive for understanding biomacromolecular structure: substrate/inhibitor/drug binding to proteins and nucleotides, protein subunit interactions, and protein folding. Molconn-Z is the standard program for generation of Molecular Connectivity, Shape, and Information Indices for Quantitative Structure Activity Relationship (QSAR) Analyses. New parameters and concepts of QSAR, including the E-State, have been introduced first in Molconn-Z.

EGO - EGO is a program to perform molecular dynamics simulations on parallel as well as on sequential computers at Bayerish Acadamie of Science, Munich, Germany  (Unix and PC (with GNU-c compiler); free downloadable).

Environmental Science Center - The Environmental Science Center (ESC) of Syracuse Research Corporation (SRC), is a world leader in scholarly research in environmental chemistry, toxicology and risk assessment. - Product : KowWin, AopWin, HenryWin, MPBPVP, BioWin, PcKoc, WsKow, Hydro, EPI Suite, DermWin, ECOSAR, Bcfwin

EQS4WIN - EQS4WIN program calculates chemical equilibrium compositions for a broad range of systems, based on the algorithms of Smith and Missen.

Espoir (Univ. du Maine-France) - A special purpose Reverse Monte Carlo code for ab initio crystal structure determination

Fantom - The main purpose of the program FANTOM (Fast Newton - Raphson Torsion Angle Minimizer) is the calculation of conformations of linear and cyclic polypeptides and proteins with low conformational energies including distance and dihedral angle constraints from nuclear magnetic resonance experiments or for modeling purposes.

FlexX - FlexX is a program for automatic prediction of receptor-ligand interactions

FTDock - FTDock is a software package consisting of the main docking program plus one preprocessor and one postprocessor. The primary program, called FTDOCK, accepts two PDB format structure files as input and performs rigid-body docking. The Fourier correlation algorithm used by FTDOCK takes advantage of the fast Fourier transform (FFT) to scan rapidly the translational binding space of two rigid molecules.

GeneMine Home Page - GeneMine is the first expert bioinformatics data mining system to automatically query multiple independent sources. GeneMine¡Ëâ has been designed to provide users with a set of features that can be readily customized to their specifications.

gHemical - Ghemical is a computational chemistry software package and it can do all-atom molecular mechanics. Geometry optimization, molecular dynamics and some visualization tools are available.

GRASS - This tool is designed to facilitate the study of macromolecular function by mapping a number of structural, chemical, and biological properties onto various representations of molecular structure (molecular surfaces, wire frame, CPK spheres, or backbone tracing ribbons).

GROMACS Home Page - GROMACS is a set of molecular dynamics code and analysis tools which is available from the GROMACS website Features of the software include: The GROMACS code runs your simulations *blazingly fast* on all UNIX platforms. The code is especially well-tuned for pipelined architectures, such as MIPS R8000, HP:PA-RISC, Intel i860 etc.

GROMOS96 - This is a general-purpose molecular dynamics simulation package

HBPLUS - HBPLUS is a hydrogen bond calculation program from University College Londen.

HOLE - HOLE : A Program for the Analysis of the Pore Dimensions of Ion Channel Structural Models.

HotDock - HotDock allows to load arbitrary 3D-molecular structures, visualizes them in different common representations and interactively simulates a docking process. By means of a collision detection based on the structural properties of the loaded molecules, the program supports protein-ligand docking, but may also be used to simulate protein-protein docking as well. The tool is designed to teach, visualize and communicate results in chemistry and structural biology.

Hypercube Home Page - Molecular Modeling Program based PC, SGI - Hyperchem v6.0, ChemPlus v1.6, HyperNMR v2.0 - Hyperspin (Hyperchem conformational search add-on)

Hypothetical Active Site Lattice - HASL is 3D-QSAR software designed to run on the PC. Correlates structure to binding activity for up to 400 molecules

INTERPROBE - The main function of INTERPROBE CHEMICAL SERVICES is the provision of quality computer software for the handling of chemical structure information. - Product : INTERCHEM, PRESTO, CHEMSPREAD, THREEDOM, CONVERT, AUTOBUILD, PROTEINS, FINDSEQUENCE, PIFF, ICMECH, STRAUSS, DATABASES  

JEEP - A free, easy to use first-principles electronic structure program.

K2d - Protein secondary structure prediction from CD spectra. You can either use k2d via a web server or get the program and run it on your machine.

LIGPLOT - LIGPLOT automatically generates schematic diagrams of protein-ligand interactions for a given PDB file. The interactions shown are those mediated by hydrogen bonds and by hydrophobic contacts.

LOOK Homepage - LookTM is a unique software tool specifically designed to bring structural insight to molecular biology. As sequences are loaded into the Look¡Ëâ sequence window, the alignment is automatically generated by the Needleman-Wunsch algorithm and measurements of the quality of a matchup are based on a similarity matrix. The Look¡Ëâ interface has been designed to provide the expert user with immediate access to integrated sequence and structure information concerning a given protein.

MDL Information Systems, Inc. - We are the recognized leader in discovery informatics for the life science and chemical industries. Our software, content, and services provide the enterprise framework for identifying successful new products. We are an international business headquartered in San Leandro, California with offices worldwide. MDL is a wholly owned subsidiary of Elsevier Science, Inc.

- Service list - Chemscape: Web access to structures and data, Cheshire for ISIS: Environment for structure manipulation and analysis, ISIS for Microsoft Excel: Spreadsheet access to structures and data, ISIS: Integrated Scientific Information System, Central Library: Enterprise-wide information management for parallel and combinatorial synthesis, Project Library: Desktop information management for parallel and combinatorial synthesis, Reagent Selector: Chemists' tool for selecting reagents, Assay Explorer: Flexible biological data management system, ISIS Beilstein Interface: ISIS access to Beilstein database, LitLink Server: One-click access to the primary literature, Reaction Browser: Reaction database search system, Reaction Web: Web-based access to chemical reactions, SCULPT: 3D structural visualization and analysis, Spotfire: Multi-dimensional, interactive data visualization, OHS Safety Series: Environmental, health, and safety data management, Available Chemicals Directory (ACD): Database of chemicals and their suppliers, Available Chemicals Directory-Screening Compounds (ACD-SC), SMART: Sample Management and Reagent Tracking system, Comprehensive Medicinal Chemistry (CMC): Biologically active compounds, MDL Drug Data Report (MDDR): Patent literature coverage, Metabolite: Metabolism information system, Toxicity: Toxic properties of chemical substances, ChemInform Reaction Library: Solution-phase synthetic methodology, Comprehensive Heterocyclic Chemistry (CHC), Current Synthetic Methodology (CSM): New representative synthetic methodology, ORGSYN: Organic Syntheses, RX-JSM: Journal of Synthetic Methods, Reference Library of Synthetic Methodology (RefLib): Collection of representative novel syntheses, Solid-Phase Organic REactions (SPORE): Solid-phase synthetic methodology, THEILHEIMER: Synthetic Methods of Organic Chemistry, MDL File Formats: Published formats for chemical structures, reactions, and data

MDynaMix - MDynaMix is a general purpose molecular dynamics code for simulations of mixtures of either rigid or flexible molecules, interacting by AMBER-like force field in a periodic rectangular cell. In the case of flexible molecules the double time step algorithm is used. Algorithms for NVE, NVT and NPT statistical ensembles are employed, as well as optimized Ewald sum for treatment of the electrostatic interactions. The program can be run both in sequential and parallel execution.

Microsimulations Home Page - Accumodel, Powerfit (Windows95/98/NT)

Modeller - Protein modeling

MOE  - MOE is an integrated Applications Environment and Methodology Development Platform. MOE integrates visualization, simulation and application development in one package.

Molecular Knowledge Systems, Inc. - Molecular Knowledge Systems, Inc. is a leading provider of computer software for physical property estimation and molecular design. Synapse - A molecular design system focusing on the generation and screening of new molecular structures. Unlike traditional molecular design software, Synapse automatically constructs new chemicals and predicts their macroscopic physical properties. A "lite version" will soon be available for download. Cranium - A physical property estimation package capable of estimating over 20 physical properties. Simply draw your molecule's structure or enter your mixture's composition and Cranium will provide rapid and accurate estimates.

Molecular Modeling Toolkit homepage - The Molecular Modelling Toolkit (MMTK) is a program library for molecular modelling applications. Its aim is to provide researchers, especially those working on the development of new simulation and modelling methods, with a code basis that can be easily extended and modified to deal with standard and non-standard problems in molecular modelling.

Molecular Simulations Inc. (MSI) Home Page- Molecular Simulations Inc., a subsidiary of Pharmacopeia, Inc., is a leading provider of molecular modeling and simulation software and services for both life and materials science research. - Product : Cerius2 Simulation environment for life and materials science, WebLab Computational science accessed from desktop personal computers, Insight II Simulation environment for life and materials science, Catalyst Modeling, hypothesis generation and structure search for drug discovery, FELIX Processing, display and analysis of NMR data, QUANTA Advanced tools for macromolecular X-ray crystallographers.

Molecular Surface Package - MSRoll(This program reads a protein data bank atomic coordinate file and rolls a water-sized probe over the molecule. It writes a piecewise-quartic molecular surface, a dot surface and a polyhedral surface. ), MSDraw(This program renders and plots molecular surfaces.), MSForm(This program measures protein surface shape by solid angles. It also converts a polyhedral molecular surface to a solvent-excluded density in AVS format.)

Molecular Ventures, Inc. - MacMolecule, PCMolecule - Molecular visualizations for students of chemistry, biology, biochemistry, cell and molecular biology, and organic chemistry. Remarkable for ease of use, speed of display, quality of visualizations, and student-centered interface design.

MOLGEN - The program system MOLGEN is devoted to the computation of all structural formulae (=connectivity isomers) that correspond to a given molecular formula, with (optional) further conditions (e.g. substructures).

 MOIL (MOlecular dynamics at ILlinois) - MOIL is a molecular dynamics program available from the Computational Biology Tools page. The code was developed by Ron Elber, Adrian Roitberg, Carlos Simmerling Haiying Li, Gennady Verkhivker and Robert Goldstein, Other contributers that helped in testing, developing parameter sets and writing documentation: Danuta Rojewska, Chyung Choi and Alex Ulitsky.

MolScript - Official Homepage by Avatar Software AB, who develops, markets and distributes software for structural biology, protein NMR and bioinformatics (UNIX; free for non-profit, but license required).

Molsoft - MolSoft is a growing company that is devoted to the development of new software to aid in computational biology. Our ICM software uses the latest and most powerful algorithms to perform complex molecular manipulations and database interactions.

MolSurfer - MolSurfer software is a graphical tool for studying protein-protein interfaces. It links a 2D projection of a protein-protein interface to a 3D view of the protein structures. This Java-based software uses the representation of the protein-protein interface generated by ADSI, the interface-mapping module of ADS (analytically defined surfaces) software, and WebMol, a Java-based PDB viewer.

NAOMI - NAOMI is a computer program system for studying the three-dimensional structure of proteins at the atomic level.

NAMD - The Theoretical Biophysics group at the University of Illinois and the Beckman Institute would like to announce the availability the program namd, a new package for high performance parallel molecular dynamics simulations. This software is being made available to the structural biology research community free of charge, and includes the source code for namd, documentation, and precompiled binaries for various parallel platforms The documentation, in postscript form, includes a programmers guide and a users guide

O - O is a general purpose macromolecular modelling program aimed at the field of protein crystallography. It enables the scientist to model, build and display macromolecules. O is a graphical display program built on top of a versatile database system. All molecular data is kept in this database, in a predefined datastructure. However, any data can be stored in the database. For example, data produced by associated, standalone programs can very easily be stored in the database, and used by the program, for example for colouring of atoms.

OpenEye Scientific Software - The goal of OpenEye is to provide tools to address the explosion of chemical data generated experimentally by focusing on those features which carry the most physical importance, i.e. electrostatics and shape of molecules, and which can be calculated at speeds sufficient for the analysis of large chemical libraries.  Product : OMEGA(Rapid conformaer generation), ROCS(Shpae matching and database search), OELIB(Small molecule c++ class library), FILTER(Graph based compound eliminaion tool), ZAP(Poisson-Bolzmann electrostaics), VIDA(Compound brower and GUI tool)

Oxford Molecular Group - Molecular Modeling Software : UniChem, Tsar, AutoDock, Chem-X, Others (MacVector, Geneworks, PCGene, OMIGA, TOPKAT, CIS)

PASS online prediction - It is possible with computer program PASS (Prediction of Activity Spectra for Substances), which predicts the biological activity spectrum for a compound on the basis of its structural formula.

PDB WWW Home Page

PhDD Inc. - PhDD, Inc. has developed cutting edge technology to help manage the enormous amount of data that companies in the Life Science Industry work with.  These new technologies include PhDD's BioChemServer, WebDisplay and WebDraw.  They are web-based technologies that utilize the power of a platform independent system.  Phdd also specializes in database design specifically for the Life Science Industry. 

PMD (Scalable Parallel Molecular Dynamics Simulation) Home Page - PMD is a scalable, parallel program for the efficient simulation of the molecular 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. PMD is suitable for high powered parallel supercomputers as well as for single workstations and desktop PCs.

PovChem - PovChem combines chemistry and raytracing to create high quality graphics of molecular models.

PDB WWW Home Page

PhDD WWW Homepage - PhDD stands for Pharmaceutical Design and Database. PhDD dedicates to the development of a series of platform independent software to power the pharmaceutical and chemical industry. We utilize the most advanced technology to make the research, registration and search of chemical compound, data management, and system upgrading painless to users.

POLYRATE Home Page - Polyrate is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases).

Princeton Simulations - software that helps chemists determine the 3-D structures of molecules.

PROCHECK - ProCheck Checks the stereochemical quality of a protein structure, producing a number of PostScript plots analysing its overall and residue-by-residue geometry. - Operating Manual

Proteus - Software for molecular Design

PRPPHET Home Page - Prophet is a comprehensive data-analysis software package that makes entering, visualizing, and analyzing your data quick and easy, so you can concentrate on life science, not computer science. If you can use a mouse, you can use Prophet! (Win95/NT, Unix)

PTViz - PTYjz is macintosh program for illustrating the organizing principles for the periodic table. Select elements, graph properties, and print tables.

QCPE - QCPE promotes the practice of computational chemistry by gathering and distributing computer software for chemistry and related fields. QCPE holds approximately 772 computational chemistry systems, programs, and routines. Most programs are available in source code, and QCPE holds many of its programs in several versions for most popular computer platforms. These programs can be ordered from QCPE for a nominal distribution fee.

RAMVIB - RAMVIB is a set of FORTRAN programs to ease pains of interpreting resonance Raman spectra of metalloproteins and metalloporphyrins. It uses normal mode analysis approach to model vibrations of molecules.

Sadtler Software - Free Hummel/Sadtler Polymer Database Offer,  ChemWindow Spectroscopy 6.5, Sadtler Suite 1.5 , ChemWindow 6, FT-IR Databases

Schrodinger, Inc. Homepage - Schrödinger, Inc. has as its goal the development and commercialization of groundbreaking new algorithms and software that will place its customers on the leading edge of computational chemical science. Schrödinger's fundamental rationale is a commitment that all of its products have quantitative and qualitative performance advantages in computational efficiency and chemical accuracy over competing products in the same class.  - Product : Jaguar - our extremely fast ab initio software package, Titan - the power of Jaguar and the convenience of Spartan in one integrated package, Mopac 2000 - the giant-molecule semiempirical (including MOZYME) software package, MacroModel - our powerful molecular modeling software package, QikProp - rapid predictions for determining ADME characteristics of drug candidates, Maestro - our state-of-the-art graphical interface for molecular modeling

Scivision Scientific Software - SciQSAR 2D, SciQSAR 3D, SciLogP Ultar, SciPolymer, SciGlass, SciProtein, SciQSAR, Spectal Atlas, Ion Fingerprint, ONCOIS, QSARIS, TOXSYS, Alchemy 2000

SCOP - Structural Classification of Proteins. Nearly all proteins have structural similarities with other proteins and, in some of these cases, share a common evolutionary origin. The scop database, created by manual inspection and abetted by a battery of automated methods, aims to provide a detailed and comprehensive description of the structural and evolutionary relationships between all proteins whose structure is known. As such, it provides a broad survey of all known protein folds, detailed information about the close relatives of any particular protein, and a framework for future research and classification.

Sculpt-Interactive Simulations Inc.

SDL - Software Development Lohninger, Chemometrics Consultants, Software Developers Vienna, Austria, Europe (Teach/Me, INSPECT, CLUSTER, Applicat, Randgen, TOPIX, ISEFOSS, MSLIB)

Semichem - Semiempirical Quantum Mechanics, Quantitative Structure/Activity Relationships (QSAR), High Quality Graphics for Input and Visualization - Product : AMPAC 6.0 with graphical user interface, CODESSA

Serena Software - Molecular Modeling Program : PCMODEL, GMMX, Mopac, Orbdraw, Vigrate, NMR


STING (Columbia Univ.) - A tool for the simultaneous display of information about macromolecular structure (in STING's Graphics Frame) and sequence (in STING's Sequence Frame). Special attention is given to MacroMolecular INTERFACE analysis

Synopsys Scienctic System Ltd.- Accord chemical software range provides a wealth of facilities for chemical data management on client and server platforms, database products(Solid-Phase Synthesis, Metabolism, Biotransformations CD-ROM, Methods in Organic Synthesis, Biocatalysis, Protecting Groups, BIOSTER) provide you with quick and easy access to a wealth of chemical information right at your desktop.

 TCPE - calculate online properties like critical properties, vapor pressure, density, surface tension, heat capacity, viscosity, ... just by entering the SMILES string of your compound

THREADER 2 Homepage - THREADER2 is a program for predicting protein tertiary structure by recognizing the correct fold from a library of alternatives. Of course if a fold similar to the native fold of the protein being predicted is not in the library, then this approach will not succeed. Fortunately, certain folds crop up time and time again, and so fold recognition methods for predicting protein structure can be very effective.

TINKER Molecular Modeling - The TINKER molecular modeling software is a complete package for molecular mechanics and dynamics of molecules, especially polypeptides. TINKER has the ability to use any of several common parameter sets, such as AMBER/OPLS, CHARMM22, MM2, MM3, AMBER-95, ENCAD, MMFF-94, MM4 (last 3 in progress) and our own TINKER set.

ToPLign Homepage - Threading by Recursive Dynamic Programming [RDP] and Easy ToPLign Fold Prediction servers

TOPS (Dept. Biochemistry and Molecular Biology, Univ. College London) - Generates protein topology cartoons. Places circles and triangles depicting alpha-helices and beta-strands respectively giving a pictorial topological summary of any protein structure.

Trinity Software - Chemical Education Software - programs for chemistry, life science, and speech a nd communication . Program titles include curriculum supplements and resear ch tools for both PC and MAC computers.

Tripos HomePage -Tripos is a leading provider of discovery research software and services to pharmaceutical, biotechnology and other life sciences companies worldwide. - Product : SYBYL/base, Advanced Computation, MM3, AMPAC, GASP, RECEPTOR, DISCO, HQSAR, QSAR with CoMFA, Advanced CoMFA, TOPKAT, ClogP/CMR, HDisq, MOLCAD

UCSF MidasPlus - Molecular Display and Simulation System

UniChem - The UniChem environment is a complete, easy-to-use molecular modeling package that provides a single, graphical interface to a variety of powerful quantum mechanics programs. Researchers may easily apply advanced theoretical methods to complex molecular systems such as pharmaceuticals, proteins, agrochemicals, catalysts, and materials

UNIMOL - This directory contains Fortran code, sample input and sample output for the UNIMOL package. Theory for use of the programs is described in the text "Theory of Unimolecular and Recombination Reactions" by R G Gilbert and S C Smith, Blackwell Scientific Publications, Oxford (UK) and Cambridge (Mass.), 1990. The manual is in the doc/ directory.

Uppsala Software Factory - Software and Resources for Macromolecular Crystallography and Structural Biology (Gerard J. Kleywegt)

VMD : Visual Molecular Dynamics Home Page - VMD is a package for the visualization and analysis of biomolecular systems (SGI, HP-UX9 and 10, Linux, Win95/NT(coming soon)).  - Download

WebMO - WebMO is a World Wide Web-based interface to computational chemistry packages. WebMO is available for free and can be installed on nearly any unix or Linux system.

WHAT IF Home page - WHAT IF is a versatile protein structure analysis program that can be used for mutant prediction, structure verification, molecular graphics, etc.

WPDB for Windows - PDB 100 Meg Protein Database for Windows. 100 Random structures zip file included.

Quantum Chemistry Software

ACES II - ACES II was written and is maintained in Rod Bartlett's research group. It implements the Coupled Cluster and Many Body Perturbation Theory methods that were developed over many years by Bartlett and his collaborators. The authors of ACES II are John Stanton, Juergen Gauss, John Watts, and Walt Lauderdale. ACES II has been distributed to a large number of industrial and academic sites.

AllChem - AllChem is an ab-initio LCGTO-DFT program based on the Kohn-Sham method. It is developed at the University Hannover by Andreas M. Koster, Matthias Krack, Martin Leboeuf and Bernd Zimmermann.

CADPAC - N.C. Handy research group, maintainance and development by R.D. Amos. CADPAC is a general ab initio quantum chemistry package, including analytic force constants for ROHF and GRHF.

CASTEP  - An ab initio code for the solution of the electronic ground state of periodic systems

COLUMBUS - COLUMBUS is a collection of programs for high-level ab initio molecular electronic structure calculations. The programs are designed primarily for high-level multireference (MR) calculations on electronic ground and excited states of atoms and molecules.

 Dalton - Dalton represents a powerful quantum chemistry program for the calculation of molecular properties with SCF, MP2 or MCSCF wave functions. The strengths of the program are mainly in the areas of magnetic and (frequency-dependent) electric properties, and for studies of molecular potential energy surfaces, both for static and dynamical investigations.

DeFT  - Gaussian density functional program

DMol3 - both molecular and solid state DFT code

GAMESS(The General Atomic and Molecular Electronic Structure System) Home Page - GAMESS is a program for ab initio quantum chemistry. Briefly, GAMESS can compute wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF, with CI and MP2 energy corrections available for some of these. Analytic gradients are available for these SCF functions, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies. A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed. Many basis sets are stored internally, and together with effective core potentials, all elements up to Radon may be included in molecules. Several graphics programs are available for viewing of the final results. Many of the computational functions can be performed using direct techniques, or in parallel on appropriate hardware.

GAMESS-UK - GAMESS-UK is the general purpose ab initio molecular electronic structure program for performing SCF- and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations. The program is derived from the original GAMESS code, obtained from Michel Dupuis in 1981 (then at the National Resource for Computational Chemistry, NRCC), and has been extensively modified and enhanced over the past decade. This work has included contributions from numerous authors (see footnote), and has been conducted largely at the CCLRC Daresbury Laboratory, under the auspices of the UK's Collaborative Computational Project No. 1 (CCP1). Other major sources that have assisted in the on-going development and support of the program include various academic funding agencies in the Netherlands, and ICI plc.

GAMESS on the PC - ab initio programe GAMESS on the PC (Dos, Windows NT, Windows 95, OS/2:Site 1) Download

GAMESS on the PC - ab initio programe GAMESS on the PC (Dos, Windows NT, Windows 95, OS/2:Site 2)

GAMESS Users List Archive by thread

GAMESOL - calculate free energies of solvation based on fixed, gas-phase solute geometries interfacing GAMESS

GAUSSIAN Home Page - Gaussian 98 is the latest in the Gaussian series of electronic structure programs. It is designed to model a broad range of molecular systems under a variety of conditions, performing its computations starting from the basic laws of quantum mechanics. Theoretical chemists can use Gaussian 98 to perform basic research in established and emerging areas of chemical interest. Experimental chemists can use it to study molecules and reactions of definite or potential interest, including both stable species and those compounds which are difficult or impossible to observe experimentally (short-lived intermediates, transition structures and so on). And GaussView provides a complete graphical user interface to Gaussian 94 and 98.

Hückel molecular orbital calculator - HMO performs Huckel theory calculations on planar conjugated hydrocarbons. Undergraduate students find HMO easy to learn and use. HMO accepts input interactively with helpful suggestions. It traps and diagnoses common student input errors. HMO calculates molecular orbital coefficients and energies, pi-electron populations (densities), bond orders, bond lengths, free valences and self polarizabilities. Basic information on use of reactivity indices is presented. HMO requires less than 120KB of free memory.

loopDloop (IUBio) - This is a tool for drawing RNA secondary structures.

MacMolecule2 - Molecular visualization programs designed for students/teachers in chemistry, biology, biochemistry and related fields.

Moplot - Visualizing software(Gaussian 94, GAMESS, AMPAC/MOPAC, VAMP, ZINDO)

MOLCAS - K. Andersson, M. P. Füscher, G. Karlström, R. Lindh, P.-Å. Malmqvist, J. Olsen, B. O. Roos, A. J. Sadlej, M. R. A. Blomberg, P. E. M. Siegbahn, V. Kellö, J. Noga, M. Urban, and P.-O. Widmark. Dept. of Theor. Chem., Chem. Center, Univ. Of Lund, P.O.B. 124, S-221 00 Lund, Sweden, 1994. MOLCAS is specialized for CASSCF/CASPT2 calculations.

MOLFDIR - L.Visscher, O.Visser, P.J.C.Aerts, H.Merenga and W.C.Nieuwpoort, Computer Physics Communications 81, 120 (1994). MOLFDIR does molecular Fock-Dirac many-electron calculations and additional correlation calculations.

MOLPRO homepage - MOLPRO is a complete system of ab initio programs for molecular electronic structure calculations, written and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from a number of other authors. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods. Using recently developed integral-direct local electron correlation methods, which significantly reduce the increase of the computational cost with molecular size, accurate ab initio calculations can be performed for much larger molecules than with most other programs.

MolView - Tom Ferrin, UCSF

MOLSCAT - MOLSCAT is a code for quantum mechanical (coupled channel) solution of the nonreactive molecular scattering problem (UNIX; free downloadble).

MOMIX - MOMIX is a program for the molecular orbital analysis. It calculates the percentages of the contributions of different subunits (atoms, ligands, groups of orbitals, etc.) to molecular orbitals from output files generated by HyperChem 4.x and 5.x, ZINDO or Gaussian 98.

MOPAC for windows95 - MOPAC is the present culmination of a continuing project that started twenty years ago, directed to the development of quantum-mechanical procedures simple enough, and accurate enough to be useful to chemists as an aid in their own research.

MPQC - MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. It runs on a wide range of architectures ranging from individual workstations to symmetric multiprocessors to massively parallel computers. Its design is object oriented, using the C++ programming language.

MUNGAUSS is an ab inito computational package using OSIPE tool, with special development in GVB

NWChem - NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources.

PSI - PSI 2.0 is a quantum chemistry program package developed by the Schaefer group. It is capable of evaluating SCF, MCSCF, CI, CCSD, and CCSD(T) energies and analytical gradients using expansions over Gaussian type basis functions.

Q-CHEM - An integrated ab initio quantum chemistry software package, Q-Chem will allow researchers to quickly and accurately analyze molecules of several hundred. HF; Local and Gradient-Corrected DFT; Hybrid HF-DFT; CFMM; MP2; CIS, XCIS and CIS(D) for excited states; COLD PRISM for Two-Electron Integrals atoms.

Re_view Software - Re_View is a 4D-chemical viewer/analyser which is capable of 3D-molecular display, animation (4D-display), geometrical analysis

SCM Homepage - Scientific Computing & Modelling NV (SCM) is a company splitt off in 1995 from the Theoretical Chemistry group of the Vrije Universiteit in Amsterdam. SCM's primary mission is assistence with the continued development of ADF, the Amsterdam Density Functional program package for high-quality chemical research, and support of the ADF user community.

SORE - written by W. Klopper, a R12-MP2 program. SORE utilizes both the TURBOMOLE suite of programs and a version of the HERMIT integral generator, modified to provide the one and two-electron integrals needed in the R12 formalism.

SUPERMOLECULE - J. Almlöf and M. Feyereisen. Experimental direct code. Many features for speedup of SCF, DFT and MBPT calculations on large systems.

Swiss-PdbViewer - Application that provides an interface to analyse several proteins at the same time. Amino acid mutations, H-bonds, angles and distances between atoms are easily to obtained using the graphical user interface.

SYMOL - SYMOL is a Restricted Open Shell Hartree Fock program from the Theoretical Chemistry Group in Groningen (NL)

TURBOMOLE, R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162 (1989), 165. Includes (semi)direct SCF, DFT, and MP2. TURBOMOLE is one of the codes that permits the treatment of large systems, consisting of 100 atoms (about 1000 basis functions) and beyond.

Wavefunction, Inc. - Wavefunction is committed to provided the best and most affordable Molecular Modeling Programs and related tools for Industry and Academia. - Product : Spartan, PC spartan, Mac spartan, SpartanView

Wessig group's Software - Gambuild is an interface program to the ab initio packet Gamess. G98toxyz is a Windows program which extracts all cartesian matrices from Gaussian 94 and Gaussian 98 output files, MOLVIEW is a simple molecule viewer, IRDM was written to visualize, evaluate and print IR spectra on the PC. BABEL-i is a graphical interface to the program Babel 1.6 (included). FREE

WinMOPAC - WinMOPAC V2.0 is a graphical user interface and full Windows implementation of MOPAC program. The MOPAC program is a general purpose semiempirical molecular orbital program. It has been designed for the study of the structure, thermodynamics, vibrations and reactions involving molecular systems like molecules, ions and polymers. In addition to MOPAC, version 2.0 contains an interface and Windows implementation of MOS-F : a semiempirical molecular orbital program for spectroscopy.

YAeHMOP - Yet Another extended Hückel Molecular Orbital Package (YAeHMOP). A package of programs for performing extended Hückel calculations and visualizing the results.

Molecular Graphic Software

Academic software downloading - TransCube 1.2, TransFreq 1.1, Molnff 2.0 (SGI binary file), Molnff 2.0 (IBM binary file), Scian 0.853

Batchman Homepage - BatchMan consists of a graphic interface with two quantum calculation programs (MOPAC V6 and GAMESS) and a file format conversion utility (Babel) which allows one to import input files or to export results.

cactvs/csed - csed is a sophisticated molecular editor published as part of the "cactvs" package by University of Erlangen. Available free (?) via the above cactvs link.

Chem2Pac - Chem2Pac is intended to be a kind of computational chemistry integrator, which has a multiple document interface, a molecular rendering utility, and allows the manipulation of various files.

 ComSpec3D - any structure you draw is converted to 3D and the Raman and IR spectrum is calculated. The vibrational modes are visualized in VRML.

Depict - An interactive SMILES depiction utility.

EyeChem - Explorer modules for molecular modeling

Geomview Home Page - Geomview is an interactive 3D geometry viewing program written at the Geometry Center. The links on this page allow you to read about Geomview and to download it.

gOpenMol Home Page - gOpenMol is the graphics interface to the OpenMol set of programs. gOpenMol can also be used for the analysis and display of molecular dynamics trajectories and the display of molecular orbitals, electron densities and electrostatic potentials from programs like the GaussianXX.  - Download,   Tutorial

GRASP - GRASP is a molecular visualization and analysis program by Anthony Nicholls of Columbia University. It is particularly useful for the display and manipulation of the surfaces of molecules and their electrostatic properties.

JCAMP-DX - viewer for IR, NMR, UV/Vis, GC and MS files

JChemPaint - a Java program for drawing of 2D chemical structures, saves MOL files

 JMOL - Jmol is a Free, Open Source molecule viewer and editor. It is a collaboratively developed visualization and measurement tool for chemical scientists.

 Marvin - JAVA application, structure drawing, view 2D and 3D, free for scientific publishing in HTML and publicly available websites

MOLDA - Molecular Modelling and Graphics System using VRML Viewer

MolEdit - MolEdit is an editor specially designed to prepare input-files for quantum-chemical programs. The molecule-viewer allows to rotate and to translate the molecule. The structure can be displayed in five different ways: Wire-frame, Ball-and-Stick, Dot-clouds, Grid, Spheres.

MOLDEN - MOLDEN a pre- and post processing program of molecular and electronic structure

MOLMOL - MOLMOL is a molecular graphics program for displaying, analyzing, and manipulating the three-dimensional structure of biological macromolecules, with special emphasis on the study of protein or DNA structures determined by NMR. The program runs on UNIX and Windows NT/95 and is freely available.

MOVIEMOL (Stockholm Univ. and Uppsala Univ.) - MOVIEMOL visualizes and animates molecular structures.

MSV (The Scripps Research Institute) - MSV is an OpenGL based viewer for molecular surfaces computed with MSMS

NAMOT2: Nucleic Acid MOdeling Tool (LANL) - A graphic tool to build and manipulate nucleic acid structures.

PCMolecule2 - Molecular visualization programs designed for students/teachers in chemistry, biology, biochemistry and related fields

PC viewer from Virtural Chemstry

PovChem (Paul Thiessen) - PovChem takes three-dimensional chemical information in the Protein Data Bank format, constructs a model, and outputs a plain-text file that contains that model in the POV-Ray format.

PREPI v0.9 - This program produces molecular representations of proteins and nucleic acids, as well providing information on secondary structure.

Probe (J.M. Word, Duke Univ.) - Allows one to view and score atomic packing, either within or between molecules generating "contact dots" where atoms are in close contact.

QTree - A program for generating space-filling models from PDB files. It is capable of generating worms and ball-and-stick models as well as using preprocessing filters.

RasMol Home Page - RasMol is free software for looking at molecular structures. It runs on Windows or Macintosh/PPC computers (also unix).

Raster3D - Raster3D is tools for generating high quality molecular images

RAVE - Electron-density averaging, analysis and manipulation tools including MAPMAN, MAMA, DATAMAN, ESSENS, etc.

SciAn - SciAn is a scientific visualization and animation package for Silicon Graphics workstations and IBM RS/6000 workstations with the GL option.

ScientificGL - ScientificGL is the key to rapid application development in the field of computational biology. No matter what type of comp bio program you're writing, you're almost bound to need some type of graphical interface, sooner or later. ScientificGL helps resolve the issue of graphics system development for computational biology programmers. No matter what type of program you're writing, from small-scale to large, you can now easily implement beautiful and powerful graphics. - Download

SETOR - SETOR is a molecular visualization package by Stephen Evens of the University of Ottawa. It is designed to display of secondary, tertiary and quaternary structures of protein and nucleic acid macromolecules, and to allow a wide variety of rendering models to be used. SETOR provides the standard methods of displaying wire-frame models of all or a subset of atoms in the molecule, but in addition can be used to generate high-quality lighted models of solid surfaces.

SPOCK (Texas A&M Univ.) - Molecular graphics software including several bond and atom rendering types, a complete array of backbone "worm" representations, can calculate and display molecular and accessible surfaces and color code these surfaces by properties

SQUID (York Univ., Dept. of Chemistry) - SQUID is a program to display/analysis/validate molecular structures, carry out MD analysis, draw 2D/3D/4D graphical representation of data, do data processing, plus a macro language

SURFNET - SURFNET : A program for visualizing molecular surfaces, cavities, and intermolecular interactions (J. Mol. Graph. 13 (1995) 323).

Viewmol Home Page - Viewmol is a graphical front end for computational chemistry programs. It is able to graphically aid in the generation of molecular structures for computations and to visualize their results.

Virtual Chemistry Viewer - Virtual Chemistry INC. has developed a PC molecular graphics viewer (VCHEM) that has been designed to produce high quality visualizations and hardcopy stills. The viewer is based on the OpenGL 3D graphics standard and has been developed for Windows 95 and NT PCs.

Viseur Home Page - Visualization, management and integration of G Protein-Coupled Receptor related information: the Viseur program.

Visualize - A new version of Visualize, the free molecule viewer has just been released, and can be downloaded here. This new version includes a few bug fixes, which can be read about here. Now, Visualize can read files in the following formats: PDB, DAS (its own proprietary format), MOL, MOL2, and XYZ. Visualize produces stunning graphics using the ScientificGL library, and also uses a 3D graphics card if you have one. Surface features include electron isodensity, electrostatic isopotential contours, Connolly solvent surfaces, full density plots, and solid, wireframe, and dot rendering modes. Energy calculations can include RHF, UHF and ROHF SCF calculations, as well as Moller-Plesset 2nd Order and GUGA Configuration Interaction corrections, semiempirical basis sets (MNDO, AM1, PM3), and a standard force field equation. Visualize can even perform geometry optimizations of analytic gradients (for ab initio methods) and using Monte Carlo simulations. Find out more about Visualize here! Many of these extra and powerful features are implemented using a resident copy of GAMESS on your system, which can be downloaded freely from the Ames Lab website.

WebMO - WebMO is a World Wide Web-based interface to computational chemistry packages. WebMO is available for free and can be installed on nearly any unix or Linux system. Download

WebMol Java PDB Viewer - WebMol was designed to display and analyse structural information contained in theBrookhaven Protein Data Bank (PDB).

XMol - XMol is molecular visualization and animation tool

NMR Software

Acorn NMR Inc. -Acorn NMR develops and markets NMR-related software for Windows and Macintosh, and operates an NMR spectroscopy service in Fremont, CA - Product : Nuts(win95/98/NT,PowerMac)

GAMMA  - GAMMA is a computer package designed to facilitate construction of programs that simulate magnetic resonance phenomena. It was written by Dr. Scott A. Smith and Tilo Levante at the ETH Zürich while working under the guidance of Professor R.R. Ernst and Dr. Beat H. Meier. GAMMA will work on machines which are able to run the GNU C++ compiler. That includes most Unix computers and PC's with Linux (& perhaps DJGPP). For other computers such, as the Macintosh, you need to use GAMMA code that is ported for the compiler you are using. Typically what is needed is for you to download the GAMMA source codes, compile 'em into a library, then build simulation programs or compile those already written.

MestRe-C Home Page - MestRc-C is freeware NMR data processing program It can be retrieved from any of the following anonymous ftp repositories.(1.3 for Windows95 and Window NT)

MORASS - The MORASS Experience(Multiple Overhauser Relaxation AnalysiS and Simulation) MORASS uses a full hybrid matrix eigenvalue/eigenvector solution to the Bloch equations to derive cross-relaxation rates and interproton distances. MORASS analyzes 2D NMR NOESY data from oligonucleotides and proteins to evaluate cross-relaxation rates from which interproton distances are obtained. These are output in a format suitable for use as distance constraints in molecular dynamics calculations.  For more information please feel free to contact "Bruce A. Luxon".

NMR simulation software - freeware

PERCH - (PEak reseaRCH) - an integrated NMR-software package for research, analytics and education. The spectral analysis and simulation up to 10 spins is based on the program MLDC (Modified LAOCOON with Dipolar Couplings)" - PERCH Project, Univ. of Kuopio, FINLAND. The U.S. source of information is here


Crystallography Software

ARP/wARP - ARP/wARP 5.0 is used for automated building and refinement of protein structures. Real space pattern recognition, refinement and model update are combined with reciprocal space refinement to construct and improve protein models. ARP/wARP can also be used for ab initio structure solution of metalloproteins at high resolution.

CCP4 - Suite for protein crystallography. Programs and newsletter. Version 3.3. Documentation for most of the programs is now distributed in html format.

Convert - Mass Powder XRD data interconversion and user-friendly unit-cell refinement

CROMER - calculate the values of f' f" and photon interaction cross sections

CrystalDesigner - CrystalDesigner is a computer program for building, studying and visualising all kinds of crystal structures. The software has been developed by Crystal Structure Design AS and runs under Macintosh Operating System.

 Crystallographica - The package includes structure and reciprocal lattice display, powder simulation, graphing (including common x-ray data formats) and a unique crystallographic scripting language, all supported by comprehensive help, numerous example scripts and structures as well as free unlimited technical support. Receiving rave reviews, and with hundreds of users world-wide, Crystallographica is now the essential tool for research and teaching in crystallography.

Crystals - Oxford University, DOS, Crystallography software included SIR88, SIR92, SHELXS, CAMERON, etc

DIRDIF - crystal structure solution package

GTSYM - Utility to extract space group symmetry and other data based on the space group name/number

H2R - Utility for rhombohedral space groups. Converts coordinates from rhombohedral to hexagonal settings and vice versa

IUCr VALIDATE - validate a CIF against the test criteria used by the IUCr

Koalariet Rietveld - Rietfeld program using peak fitting algorithms

LHPM/Rietica - Rietveld Refinement Software

ORTEP-III - Oak Ridge Thermal Ellipsoid Plot Program for Crystal Structure Illustrations.

ORTEX - Ortex, Difabs, Absen, Draw, Modified Shelx 86, Shelx93 and Shelx97

PLATON - standard geometrical calculations (i.e. bonds, angles, torsions, planes, rings, inter-molecular contacts (H-Bond analysis), Coordination etc), tests (i.e. for missing symmetry, voids in the lattice etc.), utilities (cell transformation, SHELXL input etc.)

RMSB - Determine the rms deviation of B-values for bonded or "angled" atoms based on XPLOR pdb and psf files. (Allows atom selection)

SFTOOLS - Structure factor toolbox program

SHELX93 for DOS - Single Crystal Structure Refinement.

SHELX97 - crystal structure determination from single-crystal diffraction data

 SITUS - A program package for the docking of protein crystal structures to single-molecule, low-resolution maps from electron microscopy or small angle X-ray scattering.

Space Group Explorer

STRUPLO - produce polyhedral plots of Inorganic crystal structures

THMA14c- Thermal Motion Analysis program

Windows Software for Crystallography WIN - This Windows Software provides an integrated high quality paperless system for solving, refining and examining small molecule crystal structures on a PC.  The pictures produced range from high quality HPGL to photo realistic rendered 3D.
Rendered movies are effective and easy to make using RASMOV. Software for Powder pattern simulation is also available.

WinGX - WinGX is a MS-Windows system of programs for solving, refining and analysing single crystal X-ray diffraction data for small molecules. It provides a consistent and user-friendly GUI for some of the best publically available crystallographic programs, and has interfaces to other popular programs such as SHELXL-97 and SIR-97.

XFit - X-ray Line Profile Fitting Program

X-PLOR - a program for three dimensional structure determination and refinement using crystallographic diffraction or nuclear magnetic resonance data.

XRDCALC for Windows - Demonstration version of XRDCALC for calculating, plotting, managing and manipulating powder diffraction data. Data can be entered via the keyboard or imported from other applications.

XRFORM - reformats crystallographic data.

Xtal-3d - 3D crystal structures in VRML (Virtual Reality Modelling Language) may be generated from a variety of standard crystallographic formats using xtal-3d an application developed at ILL by Marcus Hewat using the CCSL Cambridge Crystallographic Subroutine Library (P.J. Brown and J. Matthewman). They can be viewed and manipulated in 3D on all types of computer using a VRML viewer. VRML is therefore an ideal cross-platform format for visualising 3D crystal stuctures.  


Chromatography Software

Chromatography Equations - calculations for volumetric to linear flow, HETP (from graph or equation), resolution using peak width at baseline or at half height, effective plate counts, and capacity factor

GC-SOS - develop high efficiency capillary gas chromatography methods

HPLC Calculations Assistant and Reference Tools - various HPLC calculations

HPLC Optimization - Simulation and optimization software for HPLC

Millennium32 - complete solution for chromatography

PeakFit - Nonlinear peak separation and analysis for spectroscopy, chromatography and electrophoresis

PeakTrain - Chromatography Peak Integration Training Software

Scale-Up - Solve for column diameter, length, flow rate, linear velocity, or residence time

SigmaGel - electrophoretic gel analysis systems


Statistic and Data control Software Company

Adept Scientific plc - Technical software for scientists and engineers

CAMO Computer Aided Modelling,Inc. - Software for multivariate data analysis. The Unscrambler is a software package ideal for many apps such as spectroscopy date calibration, qulli ty analysis, experimental design.

CrossGraphs Homepage - CrossGraphs¡Ëâ is a new software tool that helps you visualize, understand, and report complex, multidimensional data in analysis databases and data warehouses.

Fortner Visualization Suite - Fortner Visualization Suite is a collection of three tools which can be used to analyze and manipulate sophisticated plots, images, and 3D renderings of data. The components are Plot - a plotting tool that is optimized for huge datasets, Transform - for analysis of matrix and image data, and Slicer - a volumetric visulaization tool.

GraphPad Software Home Page - Intuitive programs for statistics, graphics, and curve fitting

InfoMetrix Software Home Page - Infometrix is a leading developer of software products in the field of Chemometrics, employing pattern recognition and modeling techniques for the analysis of multivariate data sets in chemistry and biotechnology (product : Pirouette, Ein*Sight, InStep).

JMP Software Home Page - Statistical Discovery Software from SAS Institute - The Industrial Strength Discovery Tool for Windows and Macintosh

Maple software hompage - Waterloo Maple Inc. is an innovative software development company, with an uncompromising commitment to meet the changing needs of its customers. Providing leading technology for over 10 years, the company is widely recognized for its computational tools for people who learn, explore or use mathematics in academia and industry.

Marisoft Digitizer Web Site - Converting program from picture file to digital file.

Mathematica homepage - Wolfram Research, Makers of Mathematica - The world's only fully intergated technical computing system.

Mathtools net - Free scientific portal for MATLAB/MIDEVA m-files and toolboxes, and Excel/Java/Fortran/C++ resources and links.

Mathtools Com. - Complementary products for MATLAB, like MIDEVA (fast MATLAB replacement), MATCOM (Compiler for MATLAB), Visual MATCOM (integrate m-files into Visual C++) and others, all available for download.

Mathsoft company - MathCad, Axum, S-plus

Mathworks Inc. - The MathWorks develops technical computing software for engineers and scientists in industry and education. An extensive family of products, based on MATLAB and Simulink, provides high-productivity tools for solving challenging mathematical, computational, and model-based technical problems.

Minitab Inc. - MINITABs intuitive user interface, broad statistical capabilities, presentation-quality graphics, and powerful macro language have made MINITAB the standard in desktop statistical analysis software.

MultiSimplex - Expermental design and optimization with MultiSimplex

Nanothinc Home Page

Origin Home Page - Origin is a technical graphics and data analysis program for Windows 3.1 and Windows 95. Functions available include full analysis (regression, FFT, baseline and peak analysis), nonlinear curve fitting, presentation, etc.

PlotData Home Page - PlotData is a software package consisting of a plotter with data analysis capability. Data can be plotted on the screen, viewed, edited, analyzed, differentiated, integrated, calculated and reproduced graphically. Many sets of data can be overlapped to solve systems of equations graphically.

PLSplus/IQ Software Home Page - PLSplus/IQ adds powerful multivariate analysis tools for building quantitative calibrations as well as qualitative models for discriminant analysis to GRAMS/32(R).

SAS, Inc. WWW Homepage - Statstics Software

SPSS, Inc. WWW Homepage

softRX Shrinkage Regression Index - The gereralized ridge regression program(free).

STATISTICA Homepage - Complete Windows and Macintosh based data analysis and graphing programs with thousands of on-screen customizable, presentation-quality graphs fully integrated with all procedures.

StatView Homepage - StatView is a statistical analysis package which runs on both Macintosh and Windows platforms. Statview provides a variety of statistical analyses and the ability to create high quality presentation graphics. Links between data and results are interactive so that changes to the data are immediately reflected in the models.

Synergy Software - KaleidaGraph(Graphing and Data Analysis for Windows and Macintosh), VersaTerm Family(Communications Applications and DEC VT100/220, Tektronix, and DG Terminal Emulations for Macintosh)

SYSTAT - SYSTAT is a dynamic data explorer for Windows. Features for data management, interactive, exploratory data analysis, comprehensive statistics, and high quality graphics.

TriMetrix, Inc. - Axum technical graphics and data analysis package for Windows. Scientists, engineers, and other technical users can create publication-quality graphs fo r use in publications or presentations.

Umetrics AB -  Umetrics produces Windows-based software for Design Of Experiments (DOE) and Multivariate Data Analysis (MVDA) and modeling. They are graphically oriented for ease-of-use and in combination with powerful functionality the software represents the state of art in DOE and MVDA. The software are made for end users in R&D and production. - Product : MMDDE(software for design of experimental and optimization), SIMCA(software for multivariate data analysis)

Visual Numerics, Inc. Homepage - Visual Numerics, Inc., the developer of PV-WAVER and IMSLR, provides industry-leading, software solutions for mathematics, statistics, visual data-analysis and charting.

WinNN - Windows Neural Networks (WinNN) is a shareware windows neural networks simulator.


Analytical Chemistry Software Company

Analytical Solutions, Inc - Training, consultation, custom software programming & expert witness testimony provided on Finnigan MAT quadrupole and ion-trap mass spectrometers. Official trainers for Bear Instruments, Inc.

Cyclic Voltammetry Simulator - a tutorial program covering the fundamental concepts of cyclic voltammetry, including reaction kinetics and diffusion

ESP - Electrochemical Simulations Package - Electrochemical Simulation Package (ESP) is a program to perform general electrochemical simulation of pulse voltammetric techniques, and best fitting of experimental data at solid and DME electrode.

Galactic Industries Corporation - spectroscopic software information and demos, free Galactic Data Viewer, spectral and chromatographic data, scientific algorithms, technical presentations, technical support, and more.

HighChem, Ltd. - develops software for interpretation and management of mass spectral data.

JMBS Developpements - matching the chromatographists requirements whatever the chromatographic system used.

Justice Innovations, Inc - chromatography data system for Windows and DOS.

Polar For Windows - Electrochemical Simulation & Data Analysis, Its 32-bit version Polar33 runs on IBM PC under Windows 95/98/NT while its 16-bit version Polar33b runs under Windows 3/3.1/3.11/95/98/NT. They are available from the author or download from my Web site.

LabControl Scientific Software - 32bit spectroscopy and chromatography software data processor for data acquisiton (instrument control) and data processing.

Lab Master LIMS - Lab Master is an affordable, Windows based Laboratory Information Management System (LIMS) based on MS Access. With an easy to use interface and lots of great features this program will satisfy the needs of most small to medium laboratories.

National Instruments - Data acquisition & analysis software, including LabView

Polar - Voltammogram simulator

ProLab Resources - manufactures data systems for mass spectrometer and GC-LC/MS analysis in research and environmental applications.

Scientific Software, Inc. - San Ramon, CA - products include the EZChrom Chromatography Data System for Windows.

SPECTRUM - An analytical signal processing tool and tutorial package for the Macintosh.

Sherpa - A Macintosh-based Expert System for LC/MS & MS/MS Analysis

Thru-Put Systems, Inc. - creates chromatographic data analysis software.

University Software Systems, Inc. - makers of MAC/RAN, a system for data analysis of time series, random data, and advanced spectrum analysis.

XPS International, Inc.  


Various Chemistry Software Company

ASC ScienTek - Scientific and Information Technologies For Research and Analytical Laboratories in Korea

Biosoft - BIOSOFT sells scientific software packages for Windows and Apple Macintosh. These include programs for data analysis, graph plotting, statistics, sequence processing, densitomety, assays, ligand-binding studies, kinetics, teaching and more.

BITEK CHEMS Inc. - MDL series, Oxford products (CAChe, OMICA, TSAR, DIVA, Autodock, Amsol), TOPKAT, Hyperchem distributor in Korea

ChemSW for windows

Chemistry-Software.com - Software for chemistry, biochemistry and laboratory management

Chemware Homepage  - Chemistry Education Windows Software and Shareware. For high school students and teachers of chemistry

Cherwell Scientific - Cherwell Scientific develops and markets innovative software products and services for researchers in chemistry, genetics and the environmental and biomedical sciences. Our customers include the world's leading pharmaceutical, chemistry and biotech companies and our software is used in many of the world's major universities. - Product : ChemSymphony, gNMR, ModelMaker, EndNote, ProCite, EasyPlot

CompuChem International - Software for chemistry, chemical education software, molecular design, computational chemistry, scientific software, and structure drawing. GlasssyChemistry Plus, Mol2Mol, MolOffice97 .

KimHua Technology - Hyperchem, Spartan, Scivision series, Matlab, Mathpad, Maple V distributor in Korea

Phil Sciences- Accord, Chemistry 4-D Draw, ChemOffice, ChemWindows, Gaussian 98w, gNMR, Plasmid 1.1, PSI-plot, SigmaPlot, SigmaStat, Systat, WinMOPAC distrubutor In Korea  

Windows Software - Windows Scientific Software Collection


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