Simulation input and out and data analysis for calculating partition coefficients of small molecules in octanol/water and cyclohexane/water

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
scriptData.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.