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.

Yoink Web Service

if you want to try out our ws feature, please download this script: Scripts.tar.gz


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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