This repository contains all data used for running alchemical free energy calculations for the D3R grand challenge 2 as well as their analysis.
More information about the D3R grand challenge 2 can be found here.
Input -- contains all input files required to run simulations with Sire/SOMD 2016.1.0.
Analysis -- contains all output and analysis files.
Paper -- contains the raw paper for currently the preprint found here.
Antonia Mey -- antonia.mey@ed.ac.uk
Jordi Juàrez-Jiménez
Julien Michel