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yank

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An open, extensible Python framework for GPU-accelerated alchemical free energy calculations

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0.25.2
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Description

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.

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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