The graph-based coarse-graining method provides a systematic approach to generating coarse-grained representations of molecules developed by Michael Webb in the de Pablo group at the University of Chicago.
The scripts and code contained within the repository are basic implementations of 'progressive' and 'spectral' grouping approaches described within the following publication:
Michael A. Webb, Jean-Yves Delannoy, and Juan J. de Pablo. "Graph-Based Approach to Systematic Molecular Coarse-Graining," J. Chem. Theory Comput. DOI: 10.1021/acs.jctc.8b00920
Any questions or suggestions are welcome to be sent to xmwebb@gmail.com.
This code is distributed under the GNU General Public License version 3 (GPLv3). For details, see the LICENSE file.