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choderalab / yank Public

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[WIP] Add option to rigidify ligand to Boresch restraints#845

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jchodera wants to merge 6 commits intomasterchoderalab/yank:masterfrom rigidifychoderalab/yank:rigidifyCopy head branch name to clipboard

+79-4

Conversation Commits6 (6)Checks Files changed

Commits

Commits on Dec 5, 2017

Add a mode to rigidify rotatable ligand torsions while turning on Boresch restraints.
jchodera
committed
Add networkx dependency
jchodera
committed
Restore tests
jchodera
committed
Recompute number of valid torsions
jchodera
committed
Add a new debug message
jchodera
committed
Add missing lambda_restraints global parameter
jchodera
committed

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