Introduction to Molecular Modeling

Fall Semester, 2006
Instructor: Professor Ray Fort Jr.
252 Aubert Hall
rcfort@maine.edu

 

Course Materials
Syllabus Exercises Example Project Reports
Questions and Answers Introduction Software and Documentation
Tips and Tricks    

Molecular Mechanics
Methodology Projects Models

Basics for MO Theory
Quantum Mechanics Density Functional Theory LCAO Methods
Electron Correlation Symmetry Solvation
Locating Transition States Energy Comparisons  

Semi-Empirical MO Calculations
Methodology Projects References
Tricks for Working with SPARTAN Spartan Keywords  

Ab Initio Calculations
Basis Sets Projects Reaction Energetics
Gaussian Gamess References
PNL Database of
Basis Sets
Stuttgart ECP Database
(in German)
Frequency Scaling Factors

Range of Applicability Elements Relative Performance of Models

Biomodeling
Docking Molecular Dynamics Homology Modeling
Tutorial: AutoDock (pdf) Tutorial: NAMD Tutorial: SwissModel/Modeller
Projects Projects Projects
Download files for
tutorial (.tar.gz)
   

General Information
UNIX Commands Computer Terms


This page last modified 3:32 PM on Tuesday November 7th, 2006.
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