choderalab/yank
YANK: GPU-accelerated binding free energy calculations
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An open, extensible Python framework for GPU-accelerated alchemical free energy calculations
Documentation, tutorials, and best practices can be found at getyank.org.
See the Quickstart instructions.
Examples are available in the yank-examples
repository:
git clone https://github.com/choderalab/yank-examples.git
<andrea.rizzi@choderalab.org>
(WCMC)<hannah.brucemacdonald>
(MSKCC)<john.chodera@choderalab.org>
(MSKCC)<levi.naden@choderalab.org>
(MSKCC)docker pull choderalab/yank