AQME (Automated Quantum Mechanical Environments)

Documentation

Full documentation with installation instructions, technical details and examples can be found in Read the Docs.

Don't miss out the latest hands-on tutorials from our YouTube channel!

Recommended installation

1. (Only once) Create new conda environment: conda create -n aqme python=3.10
2. Activate conda environment: conda activate aqme
3. Install AQME using pip: pip install aqme
4. Install Open Babel: conda install -y -c conda-forge openbabel=3.1.1

• Inexperienced users should visit the Users with no Python experience section in our Read the Docs.

Update the program

1. Update to the latest version: pip install aqme --upgrade

Developers and help desk

List of main developers and contact emails:

• Juan V. Alegre-Requena, main developer of the CSEARCH, QCORR, QPREP and QDESCP modules. Contact: [email protected]
• Shree Sowndarya S. V., main developer of the CSEARCH, CMIN and QDESCP modules. Contact: [email protected]
• Brenda Manzanilla, developer of the QDESCP module. Contact: [email protected]
• Turki Alturaifi, worked in benchmarking the parameters for RDKit-based conformer generation. Contact: [email protected]
• Raúl Pérez-Soto, worked in refactoring the code and creating the documentation. Contact: [email protected]
• Robert S. Paton, research group supervisor and code advisor. Contact: [email protected]

For suggestions and improvements of the code (greatly appreciated!), please reach out through the issues and pull requests options of Github.

License

AQME is freely available under an MIT License

Reference

If you use any of the AQME modules, please include this citation:
Alegre-Requena, J. V.; Sowndarya, S.; Pérez-Soto, R.; Alturaifi, T.; Paton, R. AQME: Automated Quantum Mechanical Environments for Researchers and Educators. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2023, 13, e1663. (DOI: 10.1002/wcms.1663).

Additionally, please include the corresponding references for the following programs:

• If you used CSEARCH with RDKit methods or from SMILES: RDKit
• If you used CSEARCH with CREST methods: CREST
• If you used CMIN with xTB: xTB
• If you used CMIN with ANI: ANI
• If you used QCORR: cclib
• If you used QDESCP with xTB: xTB