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Fixes protonation state error in some cyclodextrin derivative hosts
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@davidlmobley davidlmobley released this 16 Sep 20:02
· 699 commits to master since this release
0.1.2
bc6e696
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This release

  • Bugfix: Fixes a likely protonation state error (-NH2 had been provided rather than -NH3) for some cyclodextrin-derivative hosts (MGLab19, 24 and 34). As always, we do not warranty that provided protonation states are correct, but this removes what appears to be an obvious error.
  • Improves handling of the division into residues in some cyclodextrin-derivative hosts.
  • Includes maintenance fixes previously made, such as final buffer concentrations for GDCC, updated submission deadlines, improved input files for TrimerTrip g11.
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