Adaptive QM/MM

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Welcome to Yoink

Adaptive QM/MM Methods repartition molecules into the QM and MM regions on the fly based on a partitioning criterion. A density based partitioning scheme offers a unique way of basing the QM and MM assignments on the presence/absence of (non-) covalent interactions. Yoink can also perform the alternative distance or number based partitionings.


Check out our example inputs and outputs

Inputs.tar.gz Outputs.tar.gz

API documentation

Check out our documentation

Authors and Contributors

Min Zheng (@zhengmin317) started yoink within the wallerlab (@wallerlab) in 2015.


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