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Rob Whitnell
Professor of chemistry at Guilford College
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Force fields and molecular dynamics
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Rob Whitnell
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Force fields and molecular dynamics
How do we model the internal motions of a molecule? Stretching vibrations
How do we model the internal motions of a molecule? Bending vibrations
How do we model the internal motions of a molecule? Torsional vibrations
How do we model the interactions between molecules (or between different parts of the same molecule)?
What do we need to do before we can simulate molecular motion?
Potential energy curves and minimization: A simple example