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MobleyLab / relative-solvation-paper

Paper on reproducibility of relative solvation free energies across packages
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Reviewer 1-Q6: Clarify discussion #39

Closed Steboss closed 6 years ago

Steboss commented 6 years ago

I do admit that I find the statement in the second paragraph of p 34 (ll11-23) a bit confusing / disconcerting. On the one hand, the gas phase issues mentioned may also have some relevance with respect to the AFEs (my item 1). On the other hand, I am not too surprised that different programs require different protocols, as, e.g., various forms of soft-core potentials have different strengths and weaknesses.

davidlmobley commented 6 years ago

Perhaps clarify the statement, e.g. many of the different codes ostensibly implement the same functional form of soft core potentials, and we are running as similar protocols as we can. Perhaps also soften the language.

halx commented 6 years ago

The last sentence helps in answering issue #41.