This repository contains all the input files and data related to the paper "Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble" https://arxiv.org/abs/2401.05279v2
The following folders contains the simulation setup, iterative training data, and models for the different systems presented in the manuscript.
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├── mueller
├── ala2
├── dasa
└── chignolin
And the plugin folder contains the cpp patch for the bias interface in plumed.
The definition and training of NN-based committor model is available through the mlcolvar library. A simple tutorial on Mueller-Brown potential could be found in https://mlcolvar.readthedocs.io/en/latest/notebooks/examples/ex_committor.html