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- Transition Path Ensemble
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Classroom Contents
Path Integral Stochastic Optimal Control for Sampling Transition Paths in Molecular Dynamics
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- 1 - Intro
- 2 - Contributions/Outline
- 3 - Background: Molecular Dynamics
- 4 - Transition Path Ensemble
- 5 - Prior Work
- 6 - Bias Enhanced Transition Path TP Ensemble: The Problem
- 7 - Stochastic Optimal Control SOC for Sampling the TP Ensemble
- 8 - SOC Solves the Bias Enhanced TP Problem
- 9 - PIPS: Path Integral SOC for Transition Path
- 10 - Results: Alanine Dipeptide
- 11 - Polyproline Helix
- 12 - Chignon
- 13 - Summary
- 14 - Q&A
