Constraints in Molecular Dynamics: Introduction

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Description

This lecture introduces the motivation behind constraints in Molecular Dynamics (MD), emphasizing the importance of freezing fast vibrations to follow physical phenomena over longer timescales. It also discusses the decoupling between fast and slow motions, the study of constrained motions and minimum energy paths, and the formal theory behind holonomic constraints and Lagrange multipliers.

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Instructor

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Constraints in Molecular Dynamics: Introduction

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