Add dry GAFF and SMIRNOFF results

[bergazin]

Added CSV files for the reference dry GAFF and SMIRNOFF conditions, updated the usermap and regenerated analysis files.

[MehtapIsik]

Can you add more information to the submission files about our prediction method? Right now dry octanol calculations don't have any detail.

Things to add:

• Which version of YANK was used? (For Software: line, for all submissions. ) https://github.com/MobleyLab/SAMPL6/blob/add_dry_results/physical_properties/logP/predictions/submission_files/REF07-1559-logP-GAFF_tip3p_dryoct-7.csv#L18
• How were the solvated systems created?
• How were the systems equilibrated?
• Which force fields and water models were used? I know these are in the name already, but it should be explained in the Method section too.
• Parameters of YANK simulations? Simulation length, alchemical path, replica exchange, ...
• Were there replicate runs? How did we calculate the logP SEM.
• The reference that expains where does 1.6 model uncertainty prediction comes from.

Can you make the method name consistent with our other calculations (For Name: line)?

• YANK-GAFF-TIP3P-dry-oct instead of YANK-SAMPL_mols_GAFF_tip3p_dry_octanol https://github.com/MobleyLab/SAMPL6/blob/add_dry_results/physical_properties/logP/predictions/submission_files/REF07-1559-logP-GAFF_tip3p_dryoct-7.csv#L15
• YANK-SMIRNOFF-TIP3P-dry-oct instead of YANK-SAMPL_mols_SMIRNOFF_tip3p_dry_octanol https://github.com/MobleyLab/SAMPL6/blob/add_dry_results/physical_properties/logP/predictions/submission_files/REF08-1559-logP-SMIRNOFF_tip3p_dryoct-8.csv#L15

I noticed some REF0X submission have some details of the method but some have different portions of information. It would be better to make all those descriptions complete and stand-alone.

[MehtapIsik]

In the analysis directory with references, newly added dry reference calculations were not colored orange. In logP_analysis.py you should add REF07 and REF08 to REF_SUBMISSIONS list and run the analysis again. https://github.com/MobleyLab/SAMPL6/blob/add_dry_results/physical_propertieshttps://github.com/MobleyLab/SAMPL6/blob/add_dry_results/physical_properties/logP/analysis/logP_analysis.py#L616

This will also remove REF07 and REF08 from the plots in the analysis directory of blind predictions.

[bergazin]

Ok, I'll add some details and include the dry tags in the analysis script. Thank you!

[MehtapIsik]

Thank you. I think that is all. The rest of the analysis seems to be working.

I care about consistent and short method names because it makes it much easier to extract them exactly as they are from submission files for figures and tables.

[bergazin]

Ok, changes made. @davidlmobley this should be good to go. It adds the dry gaff and smirnoff calculations, and I updated the method descriptions in all of the reference files.