Download PowerPoint Presentation - Molecules in Motion

…and in three dimensions
A Chemist’s Theatre
Paul Kiprof ([email protected])
University of Minnesota Duluth
Software to Build Molecules
 Builder
and Molecular Mechanics
 Mostly Commercial
 Some Dual-Platform (Mac and PC)
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


Spartan Wave Function


www.hyper.com (PC only)
www.wavefun.com (Mac and PC)
Crystaldesigner

www.crystaldesigner.no (Mac only)
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)
Display Software

Weblab Viewer Lite - MSI Software


Rasmol (Academic)


http://www.umass.edu/microbio/rasmol/
mostly Biochem (PC and Mac)
Chem3D Net (no save feature)


www.msi.com (PC and Mac) with examples
www.cambridgesoft.com (PC and Mac)
MacMolPlt (Academic)

www.msg.ameslab.gov/GAMESS/Graphics/Graphics.html
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
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)
Sources of Datafiles
 Example
Files in Program Distribution
 Websites
 www.webmolecules.com
 Search
Engines
 Databases
 Protein
Data Bank - www.rcsb.org
 Build-Them-Yourself