EasyHybrid: An Interactive Graphical Environment for Quantum, Classical and Hybrid Simulations with pDynamo3
Year: 2025
Type: article
Abstract: We present EasyHybrid, a free and open-source graphical interface for hybrid quantum chemical/molecular mechanical (QC/MM) simulations built on the pDynamo3 library. The software provides an intuitive environment for preparing, inspecting, and editing molecular systems, while supporting a broad range of simulations, including reaction coordinate scans, molecular dynamics, normal-mode analysis, Nudged Elastic Band, and umbrella sampling. Key features include advanced 3D visualization of large biomolecular systems, interactive editing, flexible atom selection, system pruning for efficient QC/MM setup, orbital and electrostatic potential surfaces, automated log parsing, and trajectory analysis. EasyHybrid integrates these tools into a single platform, offering a familiar yet specialized environment for quantum chemistry and hybrid QC/MM simulations.
Institutions: Universidade Federal do Rio Grande do Sul, Universidade Federal de Ciências da Saúde de Porto Alegre, Silesian University of Technology, Universidade Estadual Paulista (Unesp), Univates, Centre National de la Recherche Scientifique, Université Joseph Fourier, Commissariat à l'Énergie Atomique et aux Énergies Alternatives, CEA Grenoble, Institut Laue-Langevin, Laboratoire de Chimie et Biologie des Métaux
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Award: G3690646728
OpenAlex ID: W4416121012