Results from CAChe Based Calculations


This page will provide links to some illustrative examples of the type of output you can generate using the various components of the CAChe molecular modeling package available here at Virginia Tech.
  • An energy minimized structure from a Molecular Mechanics calculation.
  • A space filling model.
  • An electron density map.
  • A display of the partial charges on atoms.
  • A HOMO and LUMO from an Extended Huckel MO calculation presented with the same HOMO and LUMO from a ZINDO calculation.
  • A 2-D energy surface from a dynamics calculation.
  • A 3-D energy map from a dynamics calculation.

    Main CAChe Molecular Modeling Page

    Overview of the CAChe screen
    Building a Ligand
    Building a Metal Complex
    Examples of Chemical Information
    Molecular Mechanics Energy Minimization
    Huckel MO Calculation
    ZINDO Calculation
    MOPAC Calculation
    Molecular Dynamics

    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.
    This page is maintained by Karen J. Brewer