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0.23.6 - Bugfix release
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@andrrizzi andrrizzi released this 03 Oct 23:18
· 240 commits to master since this release
0.23.6
392ab21
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Learn about vigilant mode.
  • Fix bug where redefining MCDisplacement/RotationMove in the YAML mcmc_moves block without specifying atom_subset caused the MC move to affect the whole system instead of only the ligand atoms (#1099).
  • Add net_charge option to the antechamber YAML pipeline for charged small molecules (#1099).
  • Added YAML syntax tutorial in the online documentation (#1099).
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