This repository contains all files relevant to Ion-Binding Mechanisms of Spiroligomer-Peptoid Macrocycles. Each directory points to a different structure described in the publication and contains the following:

• A build directory with steps leading up to the output of Gromacs-formatted simulation files.
• A results directory containing the resulting cluster centers from tREMD simulation and BICePs predictions.
• Any further analysis scripts alluded to in the publication.

Questions should be refered to Matt Hurley ([email protected])