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MobleyLab / relative-solvation-paper

Paper on reproducibility of relative solvation free energies across packages
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Reviewer 2-Q27: Methane and neopentane problems #67

Closed Steboss closed 6 years ago

Steboss commented 6 years ago

Are the problem with the methane ? neopentane energies not connected to the observed end-point structure problem? This must be discussed.

davidlmobley commented 6 years ago

Do we know what they are caused by, @gduarter , @jmichel80 , @Steboss @halx ?

halx commented 6 years ago

I don't think we do. The end-point structure problem, I guess, refers to the problems with AMBER. Did we actually have problems with CHARMM, GROMACS and SOMD?

jmichel80 commented 6 years ago

Only AMBER as far as I can tell. I added text to state that maybe the issue is connected with the end point geometries.