Aldeghi et al. Files for absolute free energy calculations in gromacs.

<p>These are the files for performing absolute free energy calculations using gromacs as reported in &quot;Accurate calculation of the absolute free energy of binding for drug molecules.&nbsp;Aldeghi M, Heifetz A, Bodkin MJ, Knapp S, Biggin PC.<br /> Chem Sci. 2016 Jan 14;7(1):207-218. DOI: 10.1039/C5SC02678D&quot;</p> <p>&nbsp;</p> <p>The files should prove useful for anyone wishing to try out their own methodology for comparison purposes or even just to repeat the work on a known dataset. &nbsp;The data is presented as a zip archive that should unpack into a directory called &quot;Aldeghi-et-al-chemical-science-2016&quot;. &nbsp; &nbsp;There are four sub-directories in there and a README.txt file which should explain the details of the data.</p> <p>&nbsp;</p>