3° SEMINARIO QUÍMICA ORGÁNICA IQUIR 2024

SEMINARIO QUÍMICA ORGÁNICA 22-4-24

EXPOSITOR: Lic. Milagros D. Amichetti

TÍTULO: "AQME: Automated Quantum Mechanical Environments for Researchers and Educators"

FUENTE: AQME v1.5, Alegre-Requena, J. V.; Sowndarya, S.; Pérez-Soto, R.; Alturaifi, T.; Paton, R.

DÍA, HORA y LUGAR: Lunes 22 de abril de 2024, 14:00 h, Aula 18 y virtual.

Modalidad virtual, Link: meet.google.com/hjn-ygro-twf (Plataforma MEET GOOGLE)

Resumen: AQME is an open-source Python package to automate the development of workflows with sequential and heterogeneous computational chemistry tasks, such as conformer generation with molecular mechanics, geometry refinement with a neural network potential, and ensemble property prediction with QM calculations. The workflows are customizable, reproducible, and transparent, and several ready-to-use Jupyter Notebooks and bash scripts for HPC environments are provided with video tutorials.

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