This is a series of molecular modeling tutorials developed by
Karen J. Brewer
for use in the Chemistry Department at Virginia Tech to assist students with
utilization of the CAChe molecular modeling package version 3.9 on a SGI
workstation using IBM clients Satellite for Windows 95 version 3.0. These tutorials are
designed to be viewed with
Netscape 2.0 or greater.
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. View some
of the types of chemical information you can get using our CAChe molecular
modeling package. More Information for Virginia Tech Users.
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 CAChe Scientific.
This tutorial is set up with 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. The final lessons give some
assistance in the visualization and analysis of your results. These tutorials are
intended to be performed in the order listed.
This tutorial provides a clickable image of the CAChe screen which allows
you to click on parts of the screen and display a description of their function.
This tutorial takes you through a detailed step-by-step construction of
a simple 2,2'-bipyridine and 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.
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.
This tutorial will take you through the application of the CAChe molecular
mechanics program for the purpose of obtaining an energy minimized structure of your
simple ligand and your metal complex.
This tutorial will take you through the application of the CAChe
Extended Huckel program in order to calculate and view some molecular orbitals for
a simple ligand and a metal complex.
This tutorial will take you through the application of the CAChe
ZINDO program in order to create an energy minimized structure and to calculate
and view some molecular orbitals for a simple ligand and a metal complex.
This tutorial will take you through the application of the CAChe
MOPAC program in order to create an energy minimized structure and to calculate
and view some molecular orbitals for a simple ligand.
This tutorial will take you through the application of the CAChe
conformatonal analysis program, in order to create a 3D energy map of a simple ligand, by varying
two of the geometric parameters of the ligand and measuring the energy of the molecule.
This tutorial will take you through the application of the CAChe
IR calculation program in order to calculate an IR spectrum of a compound.
Special thanks to the National Science Foundation DUE-9750680, the
CAChe Higher Education Program and
the Virginia Tech Center for Excellence in Undergraduate Teaching for financial
support of this project.
