EasyHybrid: An Interactive Graphical Environment for Quantum, Classical and Hybrid Simulations with pDynamo3
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.
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BibTeX
@article{bachega2026easyhybrid,
title = {{EasyHybrid: An Interactive Graphical Environment for Quantum, Classical and Hybrid Simulations with pDynamo3}},
author = {José Fernando Ruggiero Bachega and Gustavo Hagen and Carlos Sequeiros-Borja and Kai Nikklas and Jorge Chahine and Fernando M. S. Timmers and Martin J. Field},
journal = {Journal of Chemical Information and Modeling},
year = {2026},
month = oct,
doi = {10.1021/acs.jcim.5c02047},
url = {https://hal.science/hal-05375108v1},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - EasyHybrid: An Interactive Graphical Environment for Quantum, Classical and Hybrid Simulations with pDynamo3
AU - José Fernando Ruggiero Bachega
AU - Gustavo Hagen
AU - Carlos Sequeiros-Borja
AU - Kai Nikklas
AU - Jorge Chahine
AU - Fernando M. S. Timmers
AU - Martin J. Field
PY - 2026
DA - 2026/10/06
JO - Journal of Chemical Information and Modeling
DO - 10.1021/acs.jcim.5c02047
UR - https://hal.science/hal-05375108v1
AB - 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.
SN - 1549-9596
SN - 1549-960X
ER -