Merge pull request #64 from MobleyLab/update-sampling

Update preliminary SAMPLing analysis
samplchallenges · Sep 22, 2018 · 97876d8 · 97876d8
2 parents 69749d1 + 3097179
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diff --git a/README.md b/README.md
@@ -42,6 +42,7 @@ A special issue of JCAMD is being planned (see below) with a submission deadline
 - Version 1.9: Include experimental measurements for the pKa challenge and the binding host-guest challenge.
 - Version 1.10: Include the analysis of binding host-guest, pKa, and SAMPLing challenge, as well as microstate characterization of SM07 with NMR experiments.
 - Version 1.11: Includes NMR data for SM14, adds additional error analysis, paper figures, improves organization of repo, and clarifications of README and other information in various places. Also added Zenodo integration to trigger DOIs for releases.
+- Version 1.12: Update of the SAMPLing analysis.
 
 ### Changes not yet in a release
 

diff --git a/host_guest/Analysis/SAMPLing/Data/NB002.csv b/host_guest/Analysis/SAMPLing/Data/NB002.csv