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OPES and Implementation in Toy Model
A practical guide to On-the-fly Probability Enhanced Sampling (OPES) with implementation details and a toy model demonstration.
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Collective Variables and Free Energy Profile
Understanding collective variables (CVs) and how to estimate free energy profiles from molecular simulations using kernel density estimation.
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Reweighting Technique in Molecular Simulations: From Umbrella Sampling to MBAR
An introduction to importance sampling and reweighting techniques in molecular simulations, covering umbrella sampling and MBAR (Multistate Bennett Acceptance Ratio).