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MobleyLab / relative-solvation-paper

Paper on reproducibility of relative solvation free energies across packages
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Reviewer 2-Q9: Clarify gradient issues for AMBER #49

Closed Steboss closed 6 years ago

Steboss commented 6 years ago

How were "steep variations in gradients" detected and what criterion was used? What gradient?

davidlmobley commented 6 years ago

This is on AMBER; who ran the AMBER calculations? We should tag them here.

halx commented 6 years ago

I did this essentially by visual inspection and did not have a quantitative criterion to judge this. We may be able to deal with this with the TI curves from the TI, see #41 .

jmichel80 commented 6 years ago

Fixed by commit