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choderalab / openmmtools Public

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Virtual sites in alchemical factory and add ions in WaterBox#259

Merged

andrrizzi merged 3 commits intomasterchoderalab/openmmtools:masterfrom virtual-siteschoderalab/openmmtools:virtual-sitesCopy head branch name to clipboard

Jul 28, 2017

+44-29

Conversation Commits3 (3)Checks Files changed

Commits

Commits on Jul 28, 2017

Constructor arguments to add ions to WaterBox
andrrizzi
committed
Fix #258 : add virtual sites support in AbsoluteAlchemicalFactory
andrrizzi
committed
Raise exception with virtual sites in alchemical region
andrrizzi
committed

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