Update analysis of logP predictions with extra molecules.

samplchallenges / SAMPL6

Challenge inputs, details, and results for the SAMPL6 series of challenges

https://samplchallenges.github.io

MIT License

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Update analysis of logP predictions with extra molecules. #98

Closed MehtapIsik closed 4 years ago

MehtapIsik commented 4 years ago

Due to the issue we have noticed in the water phase of replicate 1 (trial 1) of physical reference calculations for extra molecules, we had to repeat this replicate.

We have removed predictions using OPC and TIP3PFB from this analysis. Only the following reference calculations are represented:

EXT02 - GAFF-TIP3P-wet
EXT05 - SMIRNOFF-TIP3P-wet
EXT07 - GAFF-TIP3P-dry
EXT08 - SMIRNOFF-TIP3P-dry

bergazin commented 4 years ago

Instead of REF in the description, it should be EXT## since it's for the extra molecules

MehtapIsik commented 4 years ago

Corrected. Thank you!