Lecture
Molecular Dynamics Simulations
In course
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Description
This lecture covers the determination of potential energy surfaces in molecular dynamics simulations, including first-principles and empirical methods. It also discusses molecular force fields, limitations of empirical force fields, and the use of mixed quantum mechanical/molecular mechanical methods. The instructor explains the Car-Parrinello molecular dynamics approach and its applications in simulating complex chemical systems.
Instructor
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Official source
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