[WIP] Address issues assigned to me

MobleyLab / relative-solvation-paper

Paper on reproducibility of relative solvation free energies across packages

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[WIP] Address issues assigned to me #90

Closed davidlmobley closed 6 years ago

davidlmobley commented 6 years ago

This addresses/will address various reviewer comments:

36: Note that which internal interactions to retain is controversial
39: Further explain why it's surprising it was hard to find a single protocol which worked well across all codes
41 : Add some material in discussion to address differences between protocols and need for follow up work to look at this.
68 : Add some material to discussion addressing issue of absolute vs relative effciciency/robustness (also covers #81 )

davidlmobley commented 6 years ago

OK, this is ready for review; I could add some more references in the discussion but other than that if you like it it's ready to go, @halx .

halx commented 6 years ago

Ok, looks good to me. Can you please close the issues that you address with this and add a comment for each how you want to answer to the reviewer? Stefano is in a new job so probably won't have the time to look into this so I merge just now

halx commented 6 years ago

You seem to have unmerged commits.

MobleyLab / relative-solvation-paper

[WIP] Address issues assigned to me #90

36: Note that which internal interactions to retain is controversial

39: Further explain why it's surprising it was hard to find a single protocol which worked well across all codes

41 : Add some material in discussion to address differences between protocols and need for follow up work to look at this.

68 : Add some material to discussion addressing issue of absolute vs relative effciciency/robustness (also covers #81 )