Welcome to the CAChe Molecular Modeling Tutorials

Department of Chemistry

University of Pittsburgh at Johnstown

Home
Getting Started
The Basics of CAChe
The User Interface
Simple Molecules
Inorganic Molecules & Ions
Organic Molecules
The Fragment Library
Viewing & Manipulating
Computing Properties
Optimizing Geometry
Molecular Orbitals
Spectral Properties
Predicting Reactivity
Energy Maps
General Chemistry
Ferrocene

This set of tutorial modules will introduce you to the The Basics of Using CAChe.  In it you will:

bulletGet started using CAChe
bulletBecome familiar with the User Interface:
bulletExplore the components of the
bulletApplication Window
bulletDocument Window
bulletMenu Bar
bulletUse the icons on the Tool Palette
bulletUse the icons on the Tool Bar
bulletUse to Style Bar to select the
bulletelement type
bulletselect the hybrid type on the atom
bulletselect the bond type
bulletselect the charge on the atom
bulletUse these tools to build a molecule of cyclohexane
bulletModify your cyclohexane molecule by
bulletChanging the OH group to a carbonyl (C=O) and from cyclohexanone
bulletChanging a hydrogen to a OH group and form cyclohexanol
bulletChanging the OH group from axial to equatorial
bulletBuild simple inorganic molecules
bullet Ammonia
bullet Ozone
bulletConvert ozone to SO2
bulletAccess the Fragment Library to
bullet Use molecules from the Library
bulletModify molecules from the Library to build new structures
bulletExplore different ways to view the molecules you created:
bullet Translate across the screen
bullet Rotate on the x-y axis and the z axis
bulletZoom in and out
bulletManipulate one of these molecules by
bulletChanging the atom attributes
bulletChanging the bond attributes
bullet Optimize the molecular geometry.  There are three different computational methods to optimize a molecule.  You will explore each of these:
bullet Molecular Mechanics
bullet Quantum Mechanical using semi-empirical methods (MOPAC)
bulletQuantum Mechanical using ab-initio methods (Density Functional theory, DFT)
bulletExplore the differences between the different computational methods
bulletCompute physical and chemical properties of molecules:
bullet Molecular Orbitals
bulletSpectral Properties
bullet Infrared
bullet UV-Visible
bulletPredict reactivity
bullet Electrophilic susceptibility 
bullet Nucleophilic susceptibility
bullet Electron density isosurface
bulletGenerate an energy map
bulletAssign search labels
bulletGenerate a .map file
bulletView the molecular conformations at different energies

Tips using the tutorials:

You may start at any point along the way.  However, you will find the tutorials more effective if you start at the beginning, build the molecules and then learn about the other features using these molecules.

Keep the CAChe window and your browser window open simultaneously.  Flip back and forth between the tutorials and CAChe as you work your way through the tutorials.

Begin by Exploring the User Interface.

Dr. Karen Brewer at Virginia Tech has a tutorial with a graphical overview of the CAChe Screen .  You may want to try that. 

There is a series of tutorials for an earlier, MAC, version of CAChe at Oxford University:  http://www.chem.ox.ac.uk/course/cache/default.html