Scribd Logo
Upload

Welcome to Scribd!

  • Gaussian Vs Spartan

    Uploaded by

    Biswajit Roy
    279 views2 pages
    The document compares molecular modeling software packages across platforms, methods, features, inputs, and outputs. Most packages are available for Windows, some also for Mac and Linux/Unix. Methods include molecular mechanics, semi-empirical, and ab initio calculations. Common features include properties calculations, conformational searching, databases, and rendering of structures, graphs and animations. Packages accept a variety of file formats and connectivity to other programs. Pricing is typically through annual site licenses for academic use.

    Original Description:

    comparison between Spartan, Gaussian and other related softwares

    Original Title

    Gaussian vs spartan

    Copyright

    © © All Rights Reserved

    Available Formats

    PDF, TXT or read online from Scribd

    Did you find this document useful?

    Is this content inappropriate?

    Report this Document
    The document compares molecular modeling software packages across platforms, methods, features, inputs, and outputs. Most packages are available for Windows, some also for Mac and Linux/Unix. Methods include molecular mechanics, semi-empirical, and ab initio calculations. Common features include properties calculations, conformational searching, databases, and rendering of structures, graphs and animations. Packages accept a variety of file formats and connectivity to other programs. Pricing is typically through annual site licenses for academic use.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Flag for inappropriate content
    Download as pdf or txt
    279 views2 pages

    Gaussian Vs Spartan

    Uploaded by

    Biswajit Roy
    The document compares molecular modeling software packages across platforms, methods, features, inputs, and outputs. Most packages are available for Windows, some also for Mac and Linux/Unix. Methods include molecular mechanics, semi-empirical, and ab initio calculations. Common features include properties calculations, conformational searching, databases, and rendering of structures, graphs and animations. Packages accept a variety of file formats and connectivity to other programs. Pricing is typically through annual site licenses for academic use.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Flag for inappropriate content
    Download as pdf or txt
    of 2

    GaussView/Gaussian

    GAMESS
    Chem3D

    HyperChem
    CAChe
    acd/ChemSketch

    Spartan
    BioRad

    PC Model
    WIN T T T T T T T T T
    mac T T T (T ) T T
    linux/unix U LU LU L LU

    Methods
    molecular mechanics
    MM2/MM3/MM+/etc. T T T T T
    Amber T T T
    other T T T T T T
    semi-empirical
    AM1/PM3/etc. T T T T T (T ) T
    Extended Hückel T T T T
    ZINDO T T T
    ab initio
    HF * * T T T * T
    dft T * T T T * T
    MP2/MP4/G1/G2/CBS-?/etc. * * T T T * T

    Features
    various molecular properties T T T T T T T T T
    conformer searching T T T T T
    crystals T T T
    data base T T T
    developer kit and scripting T T T T
    molecular dynamics T T T T
    molecular interactions T T T T
    movies/animations T T T T T
    naming software T
    nmr T T T T T
    polymers T T T T
    proteins and biomolecules T T T T T
    QSAR T T T T
    scientific graphical objects T T
    spectral and thermodynamic T T T T T T T T
    transition and excited state T T T T T
    web plugin T T

    Input
    2D editor T T T T T
    3D editor T T ** T T
    text conversion editor T
    protein/sequence editor T T T T
    various file formats T T T T T T T T

    Output
    various renderings T T T T ** T T T T
    various file formats T T T T ** T T T
    animation T T T T T
    graphs T T
    spreadsheet T T T

    * GAMESS and/or GAUSSIAN interface


    ** Text only. Optional interface required for input, viewing, etc.
    ACD/ChemSketch/3DViewer (acdlabs)
    http://www.acdlabs.com/products
    WIN v 8
    pricing: free academic license
    free download
    comments/optional addons: front end for many programs

    BioRad KnowItAll
    http://www.knowitall.com/academic
    WIN v 4.1 Academic
    pricing: free academic license
    free download
    comments/optional addons: front end for many programs

    CAChe WorkSystem Pro (Fujitsu)


    http://www.CACheSoftware.com
    WIN v 6.1, mac v 4.9, unix
    pricing: Annual Academic Site License
    comments/optional addons: several flavors

    Chem3D Ultra (CambridgeSoft)


    http://www.cambridgesoft.com
    WIN v 9, mac v 9
    pricing: site license
    comments/optional addons: includes ChemDraw Std.
    several flavors
    ChemOffice Ultra
    ChemOffice Active X Net 2004 Download Ed

    GAMESS
    http://www.msg.ameslab.gov/GAMESS
    DOS(via WIN), linux
    pricing: free
    comments/optional addons: interfaces available include Chem3D, PC Model, WebMo, pcgRun, RUNpcg

    Gaussian 03 (Gaussian)
    http://www.gaussian.com
    WIN 03W, mac 03M, linux/unix
    pricing: site license
    comments/optional addons: interfaces available include CAChe, Chem3D, GaussView W, PC Model

    HyperChem (Hypercube)
    http://www.hyper.com/products
    WIN v 7.5 (runs on mac)
    pricing: site license
    comments/optional addons: hardware lock
    several flavors
    HyperChem Web Viewer
    Student HyperChem

    PCModel (Serena Software)


    http://www.serenasoft.com
    WIN v 8, mac v 8, linux
    pricing: site license
    comments/optional addons: OrbDraw and Vibrate

    Spartan (Wavefunction)
    http://www.wavefun.com
    WIN v N04, mac v N04, linux/unix
    comments/optional addons: hardware lock
    Spartan Student Ed

    You might also like