1 / 8

… and in three dimensions

MOLECULES IN MOTION. … and in three dimensions. A Chemist’s Theatre Paul Kiprof ( pkiprof@d.umn.edu ) University of Minnesota Duluth. Software to Build Molecules. Builder and Molecular Mechanics Mostly Commercial Some Dual-Platform (Mac and PC).

lynley
Download Presentation

… and in three dimensions

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. MOLECULES IN MOTION …and in three dimensions A Chemist’s Theatre Paul Kiprof (pkiprof@d.umn.edu) University of Minnesota Duluth

  2. Software to Build Molecules • Builder and Molecular Mechanics • Mostly Commercial • Some Dual-Platform (Mac and PC)

  3. Commercial Software(with building capabilites) • Weblab Viewer Pro - MSI Software • www.msi.com (PC only) • Chem3D - CambridgeSoft • www.cambridgesoft.com (PC and Mac) • Free Programs from time to time • HyperChem - Hypercube • www.hyper.com (PC only) • Spartan Wave Function • www.wavefun.com (Mac and PC) • Crystaldesigner • www.crystaldesigner.no (Mac only)

  4. Software to Display Molecules • Many Packages are Free • Many are Dual-Platform • Limited Manipulation of Molecules • Rotation, Translation • Change Colors • Change Display Type • (Ball-Stick, Wire-Model, Space-Filling)

  5. Display Software • Weblab Viewer Lite - MSI Software • www.msi.com (PC and Mac) with examples • Rasmol (Academic) • http://www.umass.edu/microbio/rasmol/mostly Biochem (PC and Mac) • Chem3D Net (no save feature) • www.cambridgesoft.com (PC and Mac) • MacMolPlt (Academic) • www.msg.ameslab.gov/GAMESS/Graphics/Graphics.html

  6. Web-Based Delivery (as data files) • Plug-ins to Netscape and Internet Explorer • Chime (based on Rasmol) • www.mdli.com (PC and Mac) PC version more extensive • Chem3D Plugin CambridgeSoft • www.cambridgesoft.com (PC and Mac) • Various JAVA applets • VRML files (Cosmo Plug-in) • www.cosmosoftware.com (PC and Mac) large files

  7. Modes of Delivery - Web • Preprocessed as Movie Files • No other applications necessary for viewing on client side • Non-interactive (user has no control over viewpoint etc.) • large files • As Datafiles • Interactivity possible • smaller files (generally)

  8. Sources of Datafiles • Example Files in Program Distribution • Websites • www.webmolecules.com • Search Engines • Databases • Protein Data Bank - www.rcsb.org • Build-Them-Yourself

More Related