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Alchemtest contains data sets of alchemical free energy calculations. The data sets are used for testing alchemlyb.

Contributing data sets

The ideal set of files would be something like the Gromacs dataset for alchemtest http://alchemtest.readthedocs.io/en/latest/gmx.html : benzene in water for 1.. 10 ns per window, with dH/dlambda saved every 10 ps. For Gromacs we tend to put each lambda in a separate directory (see https://github.com/alchemistry/alchemtest/tree/master/src/alchemtest/gmx/benzene ) but you should provide files that are typical of how Amber is run.

Add a brief explanation of how you would analyze the data with alchemical-analysis (command line so that we can reproduce) and the value(s) that you get so that we know the ground truth. Comments on what to look out for in the output files (knowing what is what in the files helps). If you have links to where the format is defined, please let us know.

Finally, because we want to make the data part of the actual tests that are run every time when new code is committed to the repository, we would need the data to be made available under an open license (compatible with BSD-3-clause, such as donate as public domain or CC0 or CC-BY). The dataset will carry the license and your authorship (the existing gmx dataset is public domain).