search

MobleyLab / relative-solvation-paper

Paper on reproducibility of relative solvation free energies across packages
0 stars 0 forks source link

Reviewer 2-Q38: Overlap measures #78

Closed Steboss closed 6 years ago

Steboss commented 6 years ago

It would be interesting to see whether some overlap measures would indicate any of the problems reported in this study.

davidlmobley commented 6 years ago

Perhaps note explicitly as subject of future work we would like to see.

jmichel80 commented 6 years ago

Added to conclusion

In particular it may be interesting to apply overlap measures to explore the relative efficiency of the different protocols.81