Chemistry Related Software and Resources on the Web

If you know of any resources that you feel we should include please drop us an email here.. I try not to be
biased, but most of these links are PC oriented. If you would like to see more Mac and UNIX utilities
just send me the link. Thanks for your help.

[NMR Software] [Chemistry Freeware] [Chemistry Shareware]
[General Scientific Software] [Computational and Molecular Modeling]
[Unix Operating Systems] [Security Related Sites] [Misc Security Stuff]
[Worm and Virus News] [Resevation Software]


NMR related Software links:

Those wishing to retreive their NMR data from the workstation Zippy should download the secure ftp (sftp) client SecureFX from the MIT Software Windows download page (you'll need certificates). Instructions for configuring SecureFX are herePDF symbol. If you are using a Mac you'll need to use either Fetch from the MIT Mac Software Page. The MIT Fetch for Macintosh page is here. The page has instructions for installing, troubleshooting and obtaining Fetch.

If you're using Mac OSX, a secure shell client is already incorporated into the operating system. Here is a small tutorialPDF symbol to help you get started. You might also want to visit MacTricks&Tips for an introduction to using SSH on a Mac.

  • Acorn NMR 'NUTS' NMR Data Processing Software for the PC and Macintosh
  • ANSIG Assignment of NMR Spectra by Interactive Graphics for the SGI
  • NMR Information Server: Software at Spincore Technologies, Inc. A comprehensive listing of NMR related sofware on the internet.
  • Resonance Designs, Inc. Software and hardware solutions for spectroscopy and imaging.
  • DMOZ.org search of Science: Chemistry: Nuclear Magnetic Resonance: NMR Software
  • Downloadable NMR software from the Biomolecular NMR Laboratory at the University of Alabama in Huntsville
  • FELIX An industry standard for off-line data processing, spectral visualization and analysis software for all types of high resolution, one- dimensional to four dimensional, homonuclear and heteronuclear NMR data.
  • NDEE A program for evaluating N-dimensional NMR data.
  • NMRPipe Spectral Processing and Analysis System. The NMRPipe suite provides comprehensive facilities for Fourier processing of spectra in one to four dimensions. Available for all flavors of Unix and Linux including Mac OS X 10! Also has links for the NMRDraw, NMRWish, Dynamo, Talos, and Acme companion programs.
  • NMRView Software for the Visualization and Analysis of Nuclear Magnetic Resonance Data. Available for Solaris, IRIX (SGI), and Linux.
  • NMR WebLab by V. Macho, L. Brombacher and H.W.Spiess at the Max Planck Institute
    for Polymer Research. This web based program will simulate 1D solid echo spectra in amorphous solids of systems with nuclear spin I=1/2 or I=1 under the influence of local motions. Cool!
  • Peak Research NMR software package for processing and analyzing 1D NMR spectral data.
  • Spectroscopy at www.chemdex.org Lots of Chemistry and NMR type links including software.
  • The ScienceSoft NMR Site Developers software to automate multidimensional NMR data analysis.
  • The MEXICO Suite of Programs for NMR Chemical Exchange Lineshape Calculation by Professor Alex D. Bain at McMaster University (Ontario, Canada)
  • PERCH (PEak reseaRCH) NMR Software. A software package for processing and analyzing 1D NMR spectral data. From our friends at the University of Kuopio, Finland. Cool!
  • RMN A Nuclear Magnetic Resonance (NMR) data processing program for the Macintosh.
  • Software from the Clore group at the NIH. These include Xplor-NIH, VMD-XPLOR, PIP, Stereosearch, and others.
  • Sparky - NMR Assignment and Integration Software at the University of California - San Francisco. Versions are available for Windoz, Macintosh, Linux, IRIX, Solaris and more!
    • More Programs for Protein, DNA, and RNA structure determination by NMR at UCSF!
  • SpinWorks v2.4 NMR processing, analysis and simulation software. This beta release now incorporates 2D processing for Bruker (XwinNMR/UXNMR) and Varian (VNMR) data. Written by Kirk Marat at The Prairie Regional NMR Centre University of Manitoba.
  • Varian 1D processing software (called transfourier) for the Macintosh running OS X can be found here. Brought to you by Stephen Stanford Jones of the Department of Chemistry and Biochemistry at The College of Charleston.
  • Automated Spectroscopy for X Window Systems.
Chemistry related freeware:
Chemistry related shareware:
Chemistry and Scientific Software related sites:
Computational Chemistry and Molecular Modeling Pages
Unix Operating Environment for NMR's:
  • Sun Solaris operating environment page. One of the more common operating systems used in controlling Varian NMR spectrometers.
    • The Sun Solaris patch page at "SunSolve"
    • SunSolve online security information and links..
      • Register to have CERT security bulletins sent to you by e-mail here.
    • Online Solaris Help. An overwhelming range of Solaris related manuals and documentation. Lots of downloadable .pdf files with hypertext links.
    • Sunfreeware.com Freeware for the Sun Solaris operating system.

  • Silicon Graphics Inc. (SGI) Software page. A common Unix environment for interfacing with Bruker NMR instrumentation.
Unix and other OS Security Websites:
  • The CERT Coordination Center (CERT/CC) at Carnegie Mellon University. A federally funded research center dealing with internet security.
  • The Center for Internet Security (CIS) is a global cooperative initiative through which industry, government, and research leaders are establishing basic operational security benchmarks and keeping them up to date.
  • SANS Institute and the National Infrastructure Protection Center (NIPC) Twenty Most Critical Internet Security Vulnerabilities
  • The computer security front page at Microsoft.com.
  • The Kerberos page at MIT. Kerberos is a network authentication protocol designed to provide strong authentication for client/server applications by using secret-key cryptography. Versions are available for Windows, the Mac, and several flavors of UNIX. Free!!
  • Sites with consolidated information concerning security vulnerabilities...
    • Internet Security Systems, Inc. (ISS) X-Force. An outstanding resource concerned with computer threats and vulnerabilities.
    • Computer Security Labs at the University of California - Davis
    • The COAST (Computer Operations, Audit, and Security Technology) Homepage at Purdue University
    • RootShell.com A good resource for vulnerabilities with all operating systems.
  • Security Software at The Center for Information Technology, National Institute of Health
  • Public domain security tools (+ ftp sites)...
Miscellaneous Security Websites:
Recent Virus and Worm News:


  Reservation Software: Not actually NMR related but still very useful.
  • Book King Online Scheduling Software
  • Calcium A web calendar application at Brown Bear Software
  • Mag Res Magnetic Reservation through the internet at Indiana University