GROAMCS and PLUMED run files for the paper "Thermodynamically Optimized Machine-Learned Reaction Coordinates for Hydrophobic Ligand Dissociation." Also included are the analysis files for the SPIB and TERP methods as well as the Jupyter notebooks used to generate the figures in the published manuscript.

The folder "methane" contains all the run files required to reproduce the simulations and generate the COLVAR files analyzed in the paper for the methane unbinding simulation asd well as the analysis presented in the manuscript. The analogous is true for the "fullerene" folder.

Here is a link to the published version of the manuscript:

https://pubs.acs.org/doi/full/10.1021/acs.jpcb.3c08304