contributing

We are looking for new data sets. Please read the following and consider contributing data.

Types of systems

The ideal set of files would be something like the Gromacs dataset for alchemtest: 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 the specific code is run.

Documentation

See Contributing new data sets in the online documentation.

Licensing

All data in alchemtest is made available under an open license (preferable CC0 (public domain) or CC-BY (attribution required)). The dataset will carry the license and your authorship.

At the moment, all included data sets are in the public domain via CC0.