A GPU-accelerated Python framework for exploring algorithms for alchemical free energy calculations


YANK is now in Early Access for its 1.0 release! YAML syntax should be fully operational while we prepare the underlying Python API. The program has not yet been extensively validated. Use at your own risk!


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Getting YANK Up and Running

Citations and Thanks

API Reference


YANK is licensed under the MIT License. See the LICENSE file distributed with YANK for more details.