CG-Mapping

The quest for the optimal mapping

Features

• Analytical Mapping Entropy
• Vibrational Power
• Variational Approach to Markov Processes
• Reconstruction Error

Slicing and Dicing: Optimal Coarse-Grained Representation to Preserve Molecular Kinetics

Please cite

Slicing and Dicing: Optimal Coarse-Grained Representation to Preserve Molecular Kinetics Wangfei Yang, Clark Templeton, David Rosenberger, Andreas Bittracher, Feliks Nüske, Frank Noé, and Cecilia Clementi ACS Central Science DOI: 10.1021/acscentsci.2c01200

Installation

Library dependencies

numpy
networkx
matplotlib.pyplot 
typing

Model Protein trajectory

Corresponding trajectory and pdb file at https://zenodo.org/record/7576157#.Y9PYiUjMJmM