yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations
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YANK is a testbed for experimenting with algorithms for the efficient computation of small molecule binding free energies to biomolecular targets using alchemical methods. YANK is built on OpenMM, the API for molecular simulation, and uses its GPU-accelerated library implementation for hardware acceleration.
Summary
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations
Last Updated
Jan 26, 2021 at 16:10
License
MIT
Total Downloads
1
Home
http://getyank.org/GitHub Repository
https://github.com/choderalab/yankDocumentation
http://getyank.org/