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0.2.2

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@David-OConnor David-OConnor released this 11 Nov 00:52
· 590 commits to main since this release
  • Fixed water initialization. Now starts with an accurate temperature, and generates most or all of the expected number of molecules. Initializes the sim with hydrogen bond networks built
  • Fixed the CSVR thermostat.
  • Many small UI improvements
  • Can infer Partial charge and FF type for arbitrary small organic molecules using ML
  • Load Geostd data in a thread so it doesn't block the UI
  • Can select bonds
  • Added better metadataviewer
  • Can view and open recent mols
  • Work on Docking