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↪️ QM/MM interfacing in Python ↩️
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Garleek: An extra flavor to ONIOM


Garleek (recursive acronym for Garleek is Automated Resources for Layered Energies using External Keyword) allows you to perform QM/MM calculations by interfacing Gaussian with MM programs via its external keyword.

Wel loved he garleek, oynons, and eek lekes,
And for to drynken strong wyn, reed as blood.
-- Geoffrey Chaucer

Documentation & Support

Documentation is available in the docs/ folder and always compiled as HTML at Any doubts can be submitted as an issue here.

Citation & Funding

Garleek is scientific software, funded by public research grants: Spanish MINECO (project CTQ2017-87889-P, CTQ‐2017–87792‐R, Severo Ochoa Excellence Accreditation 2014–2018 SEV‐2013‐0319), Generalitat de Catalunya (project 2014SGR989, CERCA Programme); J.R.-G.P.: Generalitat de Catalunya (grant 2017FI_B2_00168); I.F.-A.: Spanish MINECO (Severo Ochoa predoctoral training fellowship SVP‐2014–068662). If you make use of Garleek in scientific publications, please link back to this repository (a publication is under preparation). It will help measure the impact of our research and future funding!

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