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<p align="center"> AQME (Automated Quantum Mechanical Environments)</p>
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
- (Only once) Create new conda environment:
conda create -n aqme python=3.10 - Activate conda environment:
conda activate aqme - Install AQME using pip:
pip install aqme - 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
- 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: jv.alegre@csic.es
- Shree Sowndarya S. V., main developer of the CSEARCH, CMIN and QDESCP modules. Contact: svss@colostate.edu
- Brenda Manzanilla, developer of the QDESCP module. Contact: iqmanzanilla@gmail.com
- Turki Alturaifi, worked in benchmarking the parameters for RDKit-based conformer generation. Contact: tma53@pitt.edu
- Raúl Pérez-Soto, worked in refactoring the code and creating the documentation. Contact: Raul.Perez_Soto@colostate.edu
- Robert S. Paton, research group supervisor and code advisor. Contact: robert.paton@colostate.edu
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: