Conformational Analysis


This tutorial will walk you through the utilization of the CAChe Conformational Analysis capabilities, giving a few examples to show the types of calculations that can be performed.

This tutorial consists of three excercises:

  • Conformational Analysis to generate 2-D energy surfaces.
  • Conformational Analysis to generate 3-D energy surfaces.
  • Conformational Analysis as tool to escape local energy minima


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    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
    Conformational Analysis

    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