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Explore quantum mechanical and molecular mechanics methods in statistical mechanics for predicting system properties efficiently. Learn about intermolecular and intramolecular interactions and their impact on simulations.
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Statistical Mechanics and Multi-Scale Simulation MethodsChBE 591-009 Prof. C. Heath Turner Lecture 08 • Some materials adapted from Prof. Keith E. Gubbins: http://gubbins.ncsu.edu • Some materials adapted from Prof. David Kofke: http://www.cbe.buffalo.edu/kofke.htm
Molecular Simulations • Introduction • Quantum Mechanical Methods / Semiempirical methods • – explicitly treat the electrons • Molecular Mechanics and Simulation • Only deal with nuclear motions. • Impossible to predict individual molecular properties. System properties, such as thermodynamic averages can be efficiently calculated. • Simple, analytical functions are used to describe intermolecular and intramolecular interactions (bond stretching, bending, dihedral rotations, etc.)
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html
Taken from Dr. D. A. Kofke’s lectures @ SUNY Buffalo: http://www.eng.buffalo.edu/~kofke/ce530/index.html