alchemistry / alchemtest

the simple alchemistry test set
https://alchemtest.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Add water particle free energy datasets #30

Closed harlor closed 5 years ago

harlor commented 5 years ago

As suggested in https://github.com/alchemistry/alchemlyb/pull/62 I want to add 3 new free energy data sets:

These data sets are useful to test the calculation of the reduced potential for gromacs data sets in alchemlyb. See https://github.com/alchemistry/alchemlyb/issues/59.

orbeckst commented 5 years ago

I approved a bit prematurely because the entries in gmx.rst are still missing. But just ping me when you have added it and I'll merge.

harlor commented 5 years ago

Ok - I added the information to the gmx.rst

orbeckst commented 5 years ago

Thank you!