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])