YANK

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

Note

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!

Features

Get involved


Getting YANK Up and Running

Citations and Thanks

API Reference

License

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