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.
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.