Dataset for: Hydration of Kr(aq) in Dilute and Concentrated Solutions

This dataset includes the configuration, parameter, and production files for a molecular dynamics simulation of water with 1 Krypton atom and 16 Krypton atoms. These simulations were run with the GROMACS molecular dynamics simulation package to implement a quasi-chemical theory evaluation of the hydration free energy of K(aq). This dataset supports the paper: Mangesh I. Chaudhari, Dubravko Sabo, Lawrence R. Pratt, and Susan B. Rempe. 2015. Hydration of Kr(aq) in Dilute and Concentrated Solutions, The Journal of Physical Chemistry B, 119 (29), 9098-9102, DOI: 10.1021/jp508866h.