Deposit calculated values for provided files when available

[davidlmobley]

To move this in the direction of helping people benchmark, we should provide calculated values from gold standard calculations with the provided files, when available. These should be in a markdown file in the relevant directory, I think.

@nhenriksen - is this something you're able to add? I think you have values for all of the files you've deposited?

@GHeinzelmann - I think you may not?

@Janeyin600 - do you?

At some point we'll actually need to repeat the lysozyme calculations (or another group will) and get input files for those, and calculated values, in here as well.

[jchodera]

@andrrizzi and @Lnaden are actively working to use YANK to repeat host-guest and lysozyme calculations right now.

[GHeinzelmann]

I do have all the files from my BRD4 calculations stored, I can organize them and add to the input files if needed.

[nhenriksen]

@davidlmobley yes, I can add these!

[davidlmobley]

@jchodera

@andrrizzi and @Lnaden are actively working to use YANK to repeat host-guest and lysozyme calculations right now.

Yes, that's where I'm hoping the results and files will come from!

[ghost]

@davidlmobley I can add those