include NAMD dataset

[orbeckst]

Data set for a alchemistry/alchemlyb#7 NAMD parser.

• add description in reST (include paper citation if appropriate)
• compress files
• add license (see contributing datasets)
• add entry to the reST files in the docs to reference the data set

[orbeckst]

@mrshirts @davidlmobley please sort out between your groups who wants to contribute test data. We can also include multiple datasets, we just need one to get started.

I had assigned @mrshirts based on today's discussion but obviously this is totally fluid. Just re-assign as necessary.

[orbeckst]

Potential NAMD FEP dataset:

• @mrshirts: There's a data set from JC Gumbart for the Tyr->Ala example from the NAMD FEP tutorial that he gave me. The data files are at http://simbac.gatech.edu/forMichael/NAMD-FEP-tutorial-TYR2ALA.tgz — (NAMD parsers alchemlyb#7 (comment))
• @vtlim: If this is the same Tyr->Ala example as in this tutorial, I've played around with some of their example output a while back. — (NAMD parsers alchemlyb#7 (comment))

[orbeckst]

@mrshirts @vtlim Have you been able to obtain permission from JC Gumbart to include NAMD FEP files under our terms for contributing data sets?

[mrshirts]

Yes, he has given permission for CC0.

[orbeckst]

Good news. Now, who is committing to adding the dataset? @mrshirts or @vtlim / @davidlmobley ?

[vtlim]

I can take care of it.

…

On Dec 7, 2017 at 09:35, <Oliver Beckstein ***@***.***)> wrote: Good news. Now, who is committing to adding the dataset? @mrshirts (https://github.com/mrshirts) or @vtlim (https://github.com/vtlim) / @davidlmobley (https://github.com/davidlmobley) ? — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub (#17 (comment)), or mute the thread (https://github.com/notifications/unsubscribe-auth/AHY5nZTZKlpDzuRWNosOwk_OlwwNP9kfks5s-CHngaJpZM4Qsi5O).

[orbeckst]

@vtlim thanks, please assign yourself to the issue. I sent you an invite to join the project.