Example inputs?

[mrshirts]

It would be useful to have example inputs for these scripts to understand, for example, the frequency of the operations.

It's immediately not clear which of these are functional right now (i.e. the analysis scripts like brer_tools.py not apparently available), and which are not. Also, which of these are still in sync with the gmxapi code itself in GROMACS 2020.

[eirrgang]

These are all at least stale. Fresher copies exist elsewhere... Do these look like useful examples? There was little reaction to https://gerrit.gromacs.org/c/gromacs/+/10777, but it seems like there should be some amount of cookbook or tutorial material for the GROMACS 2020 release. I would need to craft and test inputs for each script, though, so it would help to have some feedback to narrow the focus on the most useful example(s).

Currently, the most complete examples are in the various python tests, but that is not a great situation.

[mrshirts]

Pascal will be working on replica exchange over the next couple of months. To do some simpler things, Wei-Tse (graduate student) would probably be able to make progress best with working examples to modify.