CAChe Molecular Modeling Tutorials

This is a series of molecular modeling tutorials, developed by Karen J. Brewer, for use by students in Chem 4414, Inorganic Chemistry Laboratory, in the Chemistry Department at Virginia Tech. These are intended to assist students with utilization of the CAChe molecular modeling package version 3.9 on a SGI workstation using IBM clients Satellite for Windows version 3.2. These tutorials are designed to be viewed with Netscape.

The CAChe molecular modeling package available here at Virginia Tech consists of several modules that allow you to construct molecules for analysis, perform computer based calculations and visualize your results. Several different types of calculations are possible including mechanics, dynamics, extended Huckel, ZINDO, and MOPAC.
The CAChe manuals are available to be checked out in the chemistry department stockroom, Davidson 126B.

Detailed information on Molecular Modeling is available at the NIH Molecular Modeling Home Page.
Information about the CAChe molecular modeling group server system can be obtained from the CAChe Support Group at Fujitsu.

This tutorial is set up as a series of lessons, listed below, to take you through the construction of organic and inorganic compounds followed by several types of computer based calculations. These tutorials are intended to be performed in the order listed.

Inorganic students need to go through these lessons one at a time, starting with number 1, until you complete lessons 1 - 4. After that you will be ready to do your molecular modeling excercises. To use these tutorials, open up the CAChe program. Now you can use the menu bar at the bottom of your screen to switch between these tutorials and the CAChe program. As you go through these tutorial pages, you should construct and model the same systems within the CAChe program by switching between these tutorials on Netscape and the CAChe program. Specific information for Virginia Tech Users.

1. Overview of the CAChe Screen

This tutorial provides a clickable image of the CAChe screen which allows you to click on parts of the screen and display descriptions of their function.

2. Building a Simple Ligand

This tutorial takes you through a detailed step-by-step construction of a simple 2,2'-bipyridine and a 4-vinyl-4'-methyl-2,2'-bipyridine ligand. This tutorial teaches you the basic skills needed to construct organic compounds for use with the CAChe system.

3. Building a Metal Complex

This tutorial takes you through the construction of a simple metal complex. This tutorial uses the skills learned in the building a simple ligand tutorial and expands them to learn to build metal complexes.

4. Molecular Modeling Calculations

This tutorial will take you through the application of the CAChe program to perform some calculations on your ligand and metal complex.