CE 530 Molecular Simulation
Review
Modeling Molecules
Quantum Mechanical Origins
Force Field Methods
Contributions to Potential Energy
Stretch Energy
Bending Energy
Torsional Energy
Van der Waals Attraction
Van der Waals Repulsion
Electrostatics 1.
Electrostatics 2.
Electrostatics 3. Some Experimental/Theoretical Values
Polarization
Explicit Multibody Interactions
Unlike-Atom Interactions
Common Approximations in Molecular Models
Summary
Email: kofke@eng.buffalo.edu
Home Page: http://www.cheme.buffalo.edu/courses/ce530
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