Aldeghi Et Al. Files For Absolute Free Energy Calculations In Gromacs.
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These are the files for performing absolute free energy calculations using gromacs as reported in "Accurate calculation of the absolute free energy of binding for drug molecules. Aldeghi M, Heifetz A, Bodkin MJ, Knapp S, Biggin PC.<br> Chem Sci. 2016 Jan 14;7(1):207-218. DOI: 10.1039/C5SC02678D" 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. The data is presented as a zip archive that should unpack into a directory called "Aldeghi-et-al-chemical-science-2016". There are four sub-directories in there and a README.txt file which should explain the details of the data.
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2016-07-06
