MobleyLab / relative-solvation-paper

Paper on reproducibility of relative solvation free energies across packages
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Reviewer 1-Q2: move some material to intro #35

Closed Steboss closed 6 years ago

Steboss commented 6 years ago

The Introduction describes single vs dual topology in much needed detail. However, the further subdivision of single topology into parameter vs energy scaling is brought up only later (p9). I think this is so fundamental that it should be discussed together with the single/dual topology distinction. These subtle(?) differences see some 'revival', see e.g. 10.1021/acs.jctc.7b01175. I personally tend to classify methods into

dual topology, single topology (parameter scaling) and dual-topology-single-coordinate ("single topology with energy scaling")

davidlmobley commented 6 years ago

Sounds like this should be addressed briefly in the intro.

jmichel80 commented 6 years ago

Moved the relevant discussion on p9 (Methods) to p6 (Introduction). Fixed by commit 278