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.
Examples
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.
Issues
Having trouble with Yoink? raise an issue and we’ll try and sort it out.