Bannan, Caitlin C Calabró, Gaetano Kyu, Daisy Y Mobley, David L UC Irvine 2016 Partition Coefficient Solvation Free Energy Molecular Dynamics Free Energy Calculations Alchemical Calculations Bannan;Bannan, Caitlin Colleen National Institute of Health and National Science Foundation Collection 332099654 Creative Commons Attribution 4.0 International (CC-BY 4.0) Below are summaries for each archived file. There are READMEs in each sub-directory detailing the contents. RunFiles.tar - These are a set of GROMACS molecular dynamics parameter files and an example run script Data.tar.gz - This directory contains all data produced by the project including input files created by Solvation Toolkit, output files from the GROMACS simulations, Alchemical Analysis, average density convergence plots, and dictionaries and text files with all calculated and experimental data. pythonScripts.tar - These are python scripts that were used for the project as a whole. ErythromycinConformations.tar - This directory contains all the python scripts and analysis related to repeated erythromycin calculations with different initial conformations. Density_followup.tar - This directory includes python scripts and data analysis for the example density convergence plots that are referenced in the text. Associated article is still in review, but we will link it to this database if it is accepted. 1R01GM108889-01 (NIH), CHE 1352608 and CHE-0840513 (NSF) false