Distinguish between unsolvated and solvated models

[jchodera]

@lnaden:

It would be useful to distinguish between unsolvated models in the "Models" section that is associated with each Structure, as well as on the Models page. For example: The explicitly solvated snapshot may be useful for MD simulations, but is more likely important for provenance tracking purposes with the associated simulation dataset that contains trajectories since very few modeling applications can use the solvated snapshot.

By contrast, the unsolvated protein models---into which missing loops have been built, structural modeling errors have been corrected, misperceived structural ions have been corrected, etc. can be used in essentially all modeling workflows.

I would suggest we move the solvated snapshots to be associated with their relevant simulation trajectories into "Simulations", and reserve "Models" for pre-solvated models that have corrected issues with the original structural data.

[Lnaden]

I like this idea, it would help simplfy what people are looking for. What is the proposal for when someone only has the fully solvated model? Do we find a way to take it in and de-solvate it?

[jchodera]

I think modellers like @tristanic will be preparing models that don't have (unresolved) solvent, and that these are the most flexible models to start with for any modeling.

Solvated models are almost certainly going to be associated with a simulation dataset, so it makes sense to keep them associated together under "Simulations" for purposes of provenance.