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Active Enhanced Sampling (AES) for Molecular Dynamics Simulations
The dataset used in the paper is a set of molecular dynamics simulations of alanine dipeptide and met-enkephalin. The dataset contains 7 iterations of active enhanced sampling... -
Alanine Dipeptide
The dataset used in the paper is a set of molecular dynamics simulations with temperature-accelerated molecular dynamics (TAMD) and enhanced sampling methods.
